@MOLECULE Leupeptin 30 29 1 0 0 SMALL NO_CHARGES @ATOM 1 O 11.1970 -1.5000 0.0000 O.2 1 <1> 0.0000 2 C 11.1970 -0.5000 0.0000 C.2 1 <1> 0.0000 3 C 12.0630 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 12.0630 1.0000 0.0000 C.3 1 <1> 0.0000 5 C 12.9290 1.5000 0.0000 C.3 1 <1> 0.0000 6 C 13.7950 1.0000 0.0000 C.3 1 <1> 0.0000 7 C 12.9290 2.5000 0.0000 C.3 1 <1> 0.0000 8 N 12.9290 -0.5000 0.0000 N.am 1 <1> 0.0000 9 C 12.9290 -1.5000 0.0000 C.2 1 <1> 0.0000 10 C 13.7950 -2.0000 0.0000 C.3 1 <1> 0.0000 11 O 12.0630 -2.0000 0.0000 O.2 1 <1> 0.0000 12 N 10.3310 0.0000 0.0000 N.am 1 <1> 0.0000 13 C 9.4650 -0.5000 0.0000 C.3 1 <1> 0.0000 14 C 8.5990 0.0000 0.0000 C.2 1 <1> 0.0000 15 N 8.5990 1.0000 0.0000 N.am 1 <1> 0.0000 16 C 7.7330 1.5000 0.0000 C.3 1 <1> 0.0000 17 C 7.7330 2.5000 0.0000 C.2 1 <1> 0.0000 18 O 6.8670 3.0000 0.0000 O.2 1 <1> 0.0000 19 C 6.8670 1.0000 0.0000 C.3 1 <1> 0.0000 20 C 6.0010 1.5000 0.0000 C.3 1 <1> 0.0000 21 C 5.1350 1.0000 0.0000 C.3 1 <1> 0.0000 22 N 4.2690 1.5000 0.0000 N.2 1 <1> 0.0000 23 C 3.4030 1.0000 0.0000 C.2 1 <1> 0.0000 24 N 3.4030 0.0000 0.0000 N.pl3 1 <1> 0.0000 25 N 2.5370 1.5000 0.0000 N.pl3 1 <1> 0.0000 26 O 7.7330 -0.5000 0.0000 O.2 1 <1> 0.0000 27 C 9.4650 -1.5000 0.0000 C.3 1 <1> 0.0000 28 C 8.5990 -2.0000 0.0000 C.3 1 <1> 0.0000 29 C 7.7330 -1.5000 0.0000 C.3 1 <1> 0.0000 30 C 8.5990 -3.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 12 am 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 5 7 1 9 8 9 am 10 9 10 1 11 9 11 2 12 12 13 1 13 13 14 1 14 13 27 1 15 14 15 am 16 14 26 2 17 15 16 1 18 16 17 1 19 16 19 1 20 17 18 2 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 2 25 23 24 1 26 23 25 1 27 27 28 1 28 28 29 1 29 28 30 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Minocycline 33 36 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0680 1.5970 0.0000 O.3 1 <1> 0.0000 2 C 6.0680 0.5970 0.0000 C.3 1 <1> 0.0000 3 C 5.1740 1.1320 0.0000 C.2 1 <1> 0.0000 4 C 4.2680 0.6180 0.0000 C.2 1 <1> 0.0000 5 C 3.4040 1.1210 0.0000 C.2 1 <1> 0.0000 6 N 2.5360 0.6240 0.0000 N.am 1 <1> 0.0000 7 O 3.4080 2.1210 0.0000 O.2 1 <1> 0.0000 8 C 4.2680 -0.4240 0.0000 C.2 1 <1> 0.0000 9 C 5.1740 -0.9380 0.0000 C.3 1 <1> 0.0000 10 N 5.1850 -1.9380 0.0000 N.3 1 <1> 0.0000 11 C 6.0570 -2.4280 0.0000 C.3 1 <1> 0.0000 12 C 4.3250 -2.4480 0.0000 C.3 1 <1> 0.0000 13 O 3.4040 -0.9270 0.0000 O.3 1 <1> 0.0000 14 O 4.6840 2.0030 0.0000 O.2 1 <1> 0.0000 15 C 6.9340 1.0970 0.0000 C.2 1 <1> 0.0000 16 C 7.8000 0.5970 0.0000 C.2 1 <1> 0.0000 17 C 8.6940 1.1320 0.0000 C.2 1 <1> 0.0000 18 C 9.6000 0.6180 0.0000 C.ar 1 <1> 0.0000 19 C 10.5310 1.1750 0.0000 C.ar 1 <1> 0.0000 20 C 11.4750 0.6390 0.0000 C.ar 1 <1> 0.0000 21 C 11.4750 -0.4460 0.0000 C.ar 1 <1> 0.0000 22 C 10.5310 -0.9810 0.0000 C.ar 1 <1> 0.0000 23 N 10.5190 -1.9810 0.0000 N.pl3 1 <1> 0.0000 24 C 9.6480 -2.4710 0.0000 C.3 1 <1> 0.0000 25 C 11.3800 -2.4910 0.0000 C.3 1 <1> 0.0000 26 O 10.5190 2.1750 0.0000 O.3 1 <1> 0.0000 27 C 9.6000 -0.4240 0.0000 C.ar 1 <1> 0.0000 28 C 8.6940 -0.9380 0.0000 C.3 1 <1> 0.0000 29 O 8.6820 2.1320 0.0000 O.3 1 <1> 0.0000 30 C 7.8000 -0.4030 0.0000 C.3 1 <1> 0.0000 31 C 6.9340 -0.9030 0.0000 C.3 1 <1> 0.0000 32 O 6.9340 2.0970 0.0000 O.2 1 <1> 0.0000 33 C 6.0680 -0.4030 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 15 1 4 2 33 1 5 3 4 1 6 3 14 2 7 4 5 1 8 4 8 2 9 5 6 am 10 5 7 2 11 8 9 1 12 8 13 1 13 9 10 1 14 9 33 1 15 10 11 1 16 10 12 1 17 15 16 1 18 15 32 2 19 16 17 2 20 16 30 1 21 17 18 1 22 17 29 1 23 18 19 ar 24 18 27 ar 25 19 20 ar 26 19 26 1 27 20 21 ar 28 21 22 ar 29 22 23 1 30 22 27 ar 31 23 24 1 32 23 25 1 33 27 28 1 34 28 30 1 35 30 31 1 36 31 33 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Granatomycin D 32 36 1 0 0 SMALL NO_CHARGES @ATOM 1 O 11.8420 3.5180 0.0000 O.3 1 <1> 0.0000 2 C 10.9760 3.0180 0.0000 C.3 1 <1> 0.0000 3 C 10.0100 3.2770 0.0000 C.3 1 <1> 0.0000 4 C 11.9540 1.2040 0.0000 C.3 1 <1> 0.0000 5 C 10.2220 0.2040 0.0000 C.2 1 <1> 0.0000 6 C 9.7150 -0.7060 0.0000 C.2 1 <1> 0.0000 7 C 8.6730 -0.7140 0.0000 C.ar 1 <1> 0.0000 8 C 8.1460 -1.6620 0.0000 C.ar 1 <1> 0.0000 9 C 7.0600 -1.6710 0.0000 C.ar 1 <1> 0.0000 10 C 6.5110 -2.6580 0.0000 C.3 1 <1> 0.0000 11 C 7.0210 -3.5180 0.0000 C.3 1 <1> 0.0000 12 O 5.3800 -2.6670 0.0000 O.3 1 <1> 0.0000 13 C 4.8150 -1.6880 0.0000 C.3 1 <1> 0.0000 14 C 3.8150 -1.6840 0.0000 C.3 1 <1> 0.0000 15 C 3.3120 -2.5480 0.0000 C.2 1 <1> 0.0000 16 O 3.8090 -3.4160 0.0000 O.2 1 <1> 0.0000 17 O 2.3120 -2.5440 0.0000 O.3 1 <1> 0.0000 18 C 5.3880 -0.7140 0.0000 C.3 1 <1> 0.0000 19 C 6.5180 -0.7310 0.0000 C.ar 1 <1> 0.0000 20 C 7.0680 0.2040 0.0000 C.ar 1 <1> 0.0000 21 O 6.5780 1.0760 0.0000 O.3 1 <1> 0.0000 22 O 8.6560 -2.5220 0.0000 O.3 1 <1> 0.0000 23 C 8.1530 0.1880 0.0000 C.ar 1 <1> 0.0000 24 C 8.6800 1.0860 0.0000 C.2 1 <1> 0.0000 25 O 8.1900 1.9580 0.0000 O.2 1 <1> 0.0000 26 O 10.2250 -1.5670 0.0000 O.2 1 <1> 0.0000 27 C 9.7220 1.0700 0.0000 C.2 1 <1> 0.0000 28 C 13.7860 0.4450 0.0000 C.3 1 <1> 0.0000 29 C 14.0450 1.4110 0.0000 C.3 1 <1> 0.0000 30 O 14.2860 -0.4210 0.0000 O.3 1 <1> 0.0000 31 O 11.6950 0.2380 0.0000 O.3 1 <1> 0.0000 32 C 12.2130 2.1700 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 32 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 28 1 7 4 31 1 8 5 6 1 9 5 27 2 10 6 7 1 11 6 26 2 12 7 8 ar 13 7 23 ar 14 8 9 ar 15 8 22 1 16 9 10 1 17 9 19 ar 18 10 11 1 19 10 12 1 20 12 13 1 21 13 14 1 22 13 18 1 23 14 15 1 24 15 16 2 25 15 17 1 26 18 19 1 27 19 20 ar 28 20 21 1 29 20 23 ar 30 23 24 1 31 24 25 2 32 24 27 1 33 27 32 1 34 28 29 1 35 28 30 1 36 29 32 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE belactosin b 28 28 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 6 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 8 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 11 N 0.0000 0.0000 0.0000 N.am 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 18 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 19 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 20 N 0.0000 0.0000 0.0000 N.am 1 <1> 0.0000 21 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 22 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 23 N 0.0000 0.0000 0.0000 N.3 1 <1> 0.0000 24 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 25 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 26 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 27 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 28 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 28 1 5 4 5 1 6 4 9 1 7 5 6 1 8 5 8 2 9 6 7 1 10 9 10 1 11 9 27 1 12 10 11 am 13 10 26 2 14 11 12 1 15 12 13 1 16 12 14 1 17 13 14 1 18 14 15 1 19 15 16 1 20 16 17 1 21 16 20 1 22 17 18 2 23 17 19 1 24 20 21 am 25 21 22 1 26 21 25 2 27 22 23 1 28 22 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Trichostatin C 33 34 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 -3.5950 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 -4.0950 0.0000 C.3 1 <1> 0.0000 3 C 5.1350 -5.0950 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 -5.5950 0.0000 C.3 1 <1> 0.0000 5 C 3.4030 -5.0950 0.0000 C.3 1 <1> 0.0000 6 O 2.5370 -5.5950 0.0000 O.3 1 <1> 0.0000 7 O 4.2690 -6.5950 0.0000 O.3 1 <1> 0.0000 8 O 6.0010 -5.5950 0.0000 O.3 1 <1> 0.0000 9 O 6.0010 -3.5950 0.0000 O.3 1 <1> 0.0000 10 N 6.0010 -2.5950 0.0000 N.am 1 <1> 0.0000 11 C 6.8670 -2.0950 0.0000 C.2 1 <1> 0.0000 12 C 6.8670 -1.0950 0.0000 C.2 1 <1> 0.0000 13 C 7.7330 -0.5950 0.0000 C.2 1 <1> 0.0000 14 C 7.7330 0.4050 0.0000 C.2 1 <1> 0.0000 15 C 6.8670 0.9050 0.0000 C.3 1 <1> 0.0000 16 C 8.5990 0.9050 0.0000 C.2 1 <1> 0.0000 17 C 8.5990 1.9050 0.0000 C.3 1 <1> 0.0000 18 C 7.7330 2.4050 0.0000 C.3 1 <1> 0.0000 19 C 9.4650 2.4050 0.0000 C.2 1 <1> 0.0000 20 C 9.4650 3.4050 0.0000 C.ar 1 <1> 0.0000 21 C 10.3310 3.9050 0.0000 C.ar 1 <1> 0.0000 22 C 10.3310 4.9050 0.0000 C.ar 1 <1> 0.0000 23 C 9.4650 5.4050 0.0000 C.ar 1 <1> 0.0000 24 C 8.5990 4.9050 0.0000 C.ar 1 <1> 0.0000 25 N 9.4650 6.4050 0.0000 N.pl3 1 <1> 0.0000 26 C 8.5990 6.9050 0.0000 C.3 1 <1> 0.0000 27 C 10.3310 6.9050 0.0000 C.3 1 <1> 0.0000 28 C 8.5990 3.9050 0.0000 C.ar 1 <1> 0.0000 29 O 10.3310 1.9050 0.0000 O.2 1 <1> 0.0000 30 O 7.7330 -2.5950 0.0000 O.2 1 <1> 0.0000 31 C 3.4030 -4.0950 0.0000 C.3 1 <1> 0.0000 32 C 2.5370 -3.5950 0.0000 C.3 1 <1> 0.0000 33 O 2.5370 -2.5950 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 31 1 3 2 3 1 4 2 9 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 31 1 11 9 10 1 12 10 11 am 13 11 12 1 14 11 30 2 15 12 13 2 16 13 14 1 17 14 15 1 18 14 16 2 19 16 17 1 20 17 18 1 21 17 19 1 22 19 20 1 23 19 29 2 24 20 21 ar 25 20 28 ar 26 21 22 ar 27 22 23 ar 28 23 24 ar 29 23 25 1 30 24 28 ar 31 25 26 1 32 25 27 1 33 31 32 1 34 32 33 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE genoketide a2 31 33 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 9 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 13 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 15 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 18 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 19 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 20 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 21 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 22 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 23 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 24 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 25 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 26 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 27 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 28 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 29 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 30 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 31 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 31 2 4 3 4 1 5 4 5 ar 6 4 27 ar 7 5 6 ar 8 6 7 ar 9 6 26 ar 10 7 8 ar 11 7 10 ar 12 8 9 1 13 8 27 ar 14 10 11 ar 15 10 13 1 16 11 12 ar 17 12 26 ar 18 13 14 1 19 14 15 1 20 14 24 1 21 15 16 1 22 16 17 1 23 16 20 1 24 17 18 2 25 17 19 1 26 20 21 1 27 20 23 1 28 21 22 1 29 21 24 1 30 24 25 1 31 27 28 1 32 28 29 2 33 28 30 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Sannamycin A 27 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 -2.1550 0.0000 O.3 1 <1> 0.0000 2 C 4.2690 -1.6550 0.0000 C.3 1 <1> 0.0000 3 C 3.4030 -2.1550 0.0000 C.3 1 <1> 0.0000 4 C 2.5370 -1.6550 0.0000 C.3 1 <1> 0.0000 5 C 2.5370 -0.6550 0.0000 C.3 1 <1> 0.0000 6 C 3.4030 -0.1550 0.0000 C.3 1 <1> 0.0000 7 C 3.4030 0.8450 0.0000 C.3 1 <1> 0.0000 8 N 2.5370 1.3450 0.0000 N.3 1 <1> 0.0000 9 C 2.5370 2.3450 0.0000 C.3 1 <1> 0.0000 10 N 3.4030 -3.1550 0.0000 N.3 1 <1> 0.0000 11 O 4.2690 -0.6550 0.0000 O.3 1 <1> 0.0000 12 C 6.0010 -1.6550 0.0000 C.3 1 <1> 0.0000 13 C 6.8670 -2.1550 0.0000 C.3 1 <1> 0.0000 14 C 7.7330 -1.6550 0.0000 C.3 1 <1> 0.0000 15 C 7.7330 -0.6550 0.0000 C.3 1 <1> 0.0000 16 C 6.8670 -0.1550 0.0000 C.3 1 <1> 0.0000 17 N 6.8670 0.8450 0.0000 N.am 1 <1> 0.0000 18 C 7.7330 1.3450 0.0000 C.2 1 <1> 0.0000 19 C 7.7330 2.3450 0.0000 C.3 1 <1> 0.0000 20 N 8.5990 2.8450 0.0000 N.3 1 <1> 0.0000 21 O 8.5990 0.8450 0.0000 O.2 1 <1> 0.0000 22 C 6.0010 1.3450 0.0000 C.3 1 <1> 0.0000 23 O 8.5990 -0.1550 0.0000 O.3 1 <1> 0.0000 24 C 9.4650 -0.6550 0.0000 C.3 1 <1> 0.0000 25 N 6.8670 -3.1550 0.0000 N.3 1 <1> 0.0000 26 C 6.0010 -0.6550 0.0000 C.3 1 <1> 0.0000 27 O 5.1350 -0.1550 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 2 11 1 5 3 4 1 6 3 10 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 11 1 11 7 8 1 12 8 9 1 13 12 13 1 14 12 26 1 15 13 14 1 16 13 25 1 17 14 15 1 18 15 16 1 19 15 23 1 20 16 17 1 21 16 26 1 22 17 18 am 23 17 22 1 24 18 19 1 25 18 21 2 26 19 20 1 27 23 24 1 28 26 27 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Istamycin B 27 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 -2.1550 0.0000 O.3 1 <1> 0.0000 2 C 4.2690 -1.6550 0.0000 C.3 1 <1> 0.0000 3 C 3.4030 -2.1550 0.0000 C.3 1 <1> 0.0000 4 C 2.5370 -1.6550 0.0000 C.3 1 <1> 0.0000 5 C 2.5370 -0.6550 0.0000 C.3 1 <1> 0.0000 6 C 3.4030 -0.1550 0.0000 C.3 1 <1> 0.0000 7 C 3.4030 0.8450 0.0000 C.3 1 <1> 0.0000 8 N 2.5370 1.3450 0.0000 N.3 1 <1> 0.0000 9 C 2.5370 2.3450 0.0000 C.3 1 <1> 0.0000 10 N 3.4030 -3.1550 0.0000 N.3 1 <1> 0.0000 11 O 4.2690 -0.6550 0.0000 O.3 1 <1> 0.0000 12 C 6.0010 -1.6550 0.0000 C.3 1 <1> 0.0000 13 C 6.8670 -2.1550 0.0000 C.3 1 <1> 0.0000 14 C 7.7330 -1.6550 0.0000 C.3 1 <1> 0.0000 15 C 7.7330 -0.6550 0.0000 C.3 1 <1> 0.0000 16 C 6.8670 -0.1550 0.0000 C.3 1 <1> 0.0000 17 N 6.8670 0.8450 0.0000 N.am 1 <1> 0.0000 18 C 7.7330 1.3450 0.0000 C.2 1 <1> 0.0000 19 C 7.7330 2.3450 0.0000 C.3 1 <1> 0.0000 20 N 8.5990 2.8450 0.0000 N.3 1 <1> 0.0000 21 O 8.5990 0.8450 0.0000 O.2 1 <1> 0.0000 22 C 6.0010 1.3450 0.0000 C.3 1 <1> 0.0000 23 O 8.5990 -0.1550 0.0000 O.3 1 <1> 0.0000 24 C 9.4650 -0.6550 0.0000 C.3 1 <1> 0.0000 25 N 6.8670 -3.1550 0.0000 N.3 1 <1> 0.0000 26 C 6.0010 -0.6550 0.0000 C.3 1 <1> 0.0000 27 O 5.1350 -0.1550 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 2 11 1 5 3 4 1 6 3 10 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 11 1 11 7 8 1 12 8 9 1 13 12 13 1 14 12 26 1 15 13 14 1 16 13 25 1 17 14 15 1 18 15 16 1 19 15 23 1 20 16 17 1 21 16 26 1 22 17 18 am 23 17 22 1 24 18 19 1 25 18 21 2 26 19 20 1 27 23 24 1 28 26 27 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE chrysophanol glucuronide 31 34 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 13 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 15 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 18 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 19 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 20 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 21 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 22 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 23 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 24 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 25 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 26 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 27 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 28 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 29 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 30 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 31 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 31 ar 4 3 4 ar 5 4 5 ar 6 4 29 1 7 5 6 1 8 5 27 ar 9 6 7 1 10 6 26 2 11 7 8 ar 12 7 12 ar 13 8 9 ar 14 8 29 1 15 9 10 ar 16 10 11 ar 17 11 12 ar 18 12 13 1 19 13 14 1 20 14 15 1 21 14 24 1 22 15 16 1 23 16 17 1 24 16 20 1 25 17 18 2 26 17 19 1 27 20 21 1 28 20 23 1 29 21 22 1 30 21 24 1 31 24 25 1 32 27 28 1 33 27 31 ar 34 29 30 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE lactacystin 25 25 1 0 0 SMALL NO_CHARGES @ATOM 1 S 5.7520 0.4170 0.0000 S.3 1 <1> 0.0000 2 C 5.1650 1.2260 0.0000 C.3 1 <1> 0.0000 3 C 4.1700 1.1220 0.0000 C.3 1 <1> 0.0000 4 C 3.7630 0.2080 0.0000 C.2 1 <1> 0.0000 5 O 4.3510 -0.6010 0.0000 O.2 1 <1> 0.0000 6 O 2.7690 0.1040 0.0000 O.3 1 <1> 0.0000 7 N 3.5820 1.9310 0.0000 N.am 1 <1> 0.0000 8 C 2.5880 1.8260 0.0000 C.2 1 <1> 0.0000 9 C 2.0000 2.6350 0.0000 C.3 1 <1> 0.0000 10 O 2.1810 0.9130 0.0000 O.2 1 <1> 0.0000 11 C 6.7470 0.5220 0.0000 C.2 1 <1> 0.0000 12 C 7.3350 -0.2870 0.0000 C.3 1 <1> 0.0000 13 C 7.9220 0.5220 0.0000 C.3 1 <1> 0.0000 14 C 8.9170 0.4170 0.0000 C.3 1 <1> 0.0000 15 C 9.3240 -0.4960 0.0000 C.3 1 <1> 0.0000 16 C 9.5050 1.2260 0.0000 C.3 1 <1> 0.0000 17 O 8.0270 1.5160 0.0000 O.3 1 <1> 0.0000 18 C 6.5260 -0.8750 0.0000 C.3 1 <1> 0.0000 19 C 6.8350 -1.8260 0.0000 C.3 1 <1> 0.0000 20 C 6.2470 -2.6350 0.0000 C.3 1 <1> 0.0000 21 C 7.8350 -1.8260 0.0000 C.2 1 <1> 0.0000 22 O 8.4220 -2.6350 0.0000 O.2 1 <1> 0.0000 23 O 5.5750 -0.5660 0.0000 O.3 1 <1> 0.0000 24 N 8.1440 -0.8750 0.0000 N.am 1 <1> 0.0000 25 O 6.6420 1.5160 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 2 7 4 6 1 8 7 8 am 9 8 9 1 10 8 10 2 11 11 12 1 12 11 25 2 13 12 13 1 14 12 18 1 15 12 24 1 16 13 14 1 17 13 17 1 18 14 15 1 19 14 16 1 20 18 19 1 21 18 23 1 22 19 20 1 23 19 21 1 24 21 22 2 25 21 24 am @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE STREPTOZOTOCIN 18 18 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 -1.4400 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 -0.4400 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 0.0600 0.0000 C.3 1 <1> 0.0000 4 C 3.4030 -0.4400 0.0000 C.3 1 <1> 0.0000 5 C 3.4030 -1.4400 0.0000 C.3 1 <1> 0.0000 6 O 2.5370 -1.9400 0.0000 O.3 1 <1> 0.0000 7 O 2.5370 0.0600 0.0000 O.3 1 <1> 0.0000 8 N 4.2690 1.0600 0.0000 N.am 1 <1> 0.0000 9 C 5.1350 1.5600 0.0000 C.2 1 <1> 0.0000 10 N 5.1350 2.5600 0.0000 N.am 1 <1> 0.0000 11 C 4.2690 3.0600 0.0000 C.3 1 <1> 0.0000 12 N 6.0010 3.0600 0.0000 N.2 1 <1> 0.0000 13 O 6.0010 4.0600 0.0000 O.2 1 <1> 0.0000 14 O 6.0010 1.0600 0.0000 O.2 1 <1> 0.0000 15 O 6.0010 0.0600 0.0000 O.3 1 <1> 0.0000 16 C 4.2690 -1.9400 0.0000 C.3 1 <1> 0.0000 17 C 4.2690 -2.9400 0.0000 C.3 1 <1> 0.0000 18 O 5.1350 -3.4400 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 16 1 3 2 3 1 4 2 15 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 16 1 11 8 9 am 12 9 10 am 13 9 14 2 14 10 11 1 15 10 12 1 16 12 13 2 17 16 17 1 18 17 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE sangivamycin 22 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.9400 -0.9460 0.0000 O.3 1 <1> 0.0000 2 C 5.9420 -1.9460 0.0000 C.3 1 <1> 0.0000 3 C 6.7520 -2.5320 0.0000 C.3 1 <1> 0.0000 4 O 7.6650 -2.1240 0.0000 O.3 1 <1> 0.0000 5 C 4.9920 -2.2560 0.0000 C.3 1 <1> 0.0000 6 C 4.4030 -1.4480 0.0000 C.3 1 <1> 0.0000 7 O 3.4030 -1.4500 0.0000 O.3 1 <1> 0.0000 8 O 4.6840 -3.2080 0.0000 O.3 1 <1> 0.0000 9 C 4.9890 -0.6380 0.0000 C.3 1 <1> 0.0000 10 N 4.6780 0.3120 0.0000 N.pl3 1 <1> 0.0000 11 C 5.2620 1.1170 0.0000 C.2 1 <1> 0.0000 12 C 4.6780 1.9220 0.0000 C.2 1 <1> 0.0000 13 C 4.9890 2.8720 0.0000 C.2 1 <1> 0.0000 14 N 5.9670 3.0780 0.0000 N.am 1 <1> 0.0000 15 O 4.3210 3.6170 0.0000 O.2 1 <1> 0.0000 16 C 3.7320 1.6170 0.0000 C.ar 1 <1> 0.0000 17 C 2.8660 2.1170 0.0000 C.ar 1 <1> 0.0000 18 N 2.8660 3.1170 0.0000 N.pl3 1 <1> 0.0000 19 N 2.0000 1.6170 0.0000 N.ar 1 <1> 0.0000 20 C 2.0000 0.6170 0.0000 C.ar 1 <1> 0.0000 21 N 2.8660 0.1170 0.0000 N.ar 1 <1> 0.0000 22 C 3.7320 0.6170 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 5 1 5 3 4 1 6 5 6 1 7 5 8 1 8 6 7 1 9 6 9 1 10 9 10 1 11 10 11 1 12 10 22 1 13 11 12 2 14 12 13 1 15 12 16 1 16 13 14 am 17 13 15 2 18 16 17 ar 19 16 22 ar 20 17 18 1 21 17 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Roseoflavin 29 31 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6660 -0.0430 0.0000 O.3 1 <1> 0.0000 2 C 5.5320 0.4570 0.0000 C.3 1 <1> 0.0000 3 C 5.5320 1.4570 0.0000 C.3 1 <1> 0.0000 4 C 4.6660 1.9570 0.0000 C.3 1 <1> 0.0000 5 C 4.6660 2.9570 0.0000 C.3 1 <1> 0.0000 6 O 3.8000 3.4570 0.0000 O.3 1 <1> 0.0000 7 O 3.8000 1.4570 0.0000 O.3 1 <1> 0.0000 8 O 6.3980 1.9570 0.0000 O.3 1 <1> 0.0000 9 C 6.3980 -0.0430 0.0000 C.3 1 <1> 0.0000 10 N 6.3980 -1.0430 0.0000 N.pl3 1 <1> 0.0000 11 C 7.2640 -1.5430 0.0000 C.2 1 <1> 0.0000 12 C 7.2640 -2.5430 0.0000 C.2 1 <1> 0.0000 13 C 8.1580 -3.0770 0.0000 C.2 1 <1> 0.0000 14 N 9.0640 -2.5640 0.0000 N.am 1 <1> 0.0000 15 C 9.0640 -1.5220 0.0000 C.2 1 <1> 0.0000 16 O 9.9280 -1.0190 0.0000 O.2 1 <1> 0.0000 17 O 8.1460 -4.0770 0.0000 O.2 1 <1> 0.0000 18 N 6.3980 -3.0430 0.0000 N.2 1 <1> 0.0000 19 C 5.5320 -2.5430 0.0000 C.ar 1 <1> 0.0000 20 C 4.6380 -3.0770 0.0000 C.ar 1 <1> 0.0000 21 C 3.7320 -2.5640 0.0000 C.ar 1 <1> 0.0000 22 C 2.8680 -3.0670 0.0000 C.3 1 <1> 0.0000 23 C 3.7320 -1.5220 0.0000 C.ar 1 <1> 0.0000 24 C 4.6380 -1.0080 0.0000 C.ar 1 <1> 0.0000 25 N 2.8680 -1.0190 0.0000 N.pl3 1 <1> 0.0000 26 C 2.8720 -0.0190 0.0000 C.3 1 <1> 0.0000 27 C 2.0000 -1.5150 0.0000 C.3 1 <1> 0.0000 28 N 8.1580 -1.0080 0.0000 N.2 1 <1> 0.0000 29 C 5.5320 -1.5430 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 9 1 4 3 4 1 5 3 8 1 6 4 5 1 7 4 7 1 8 5 6 1 9 9 10 1 10 10 11 1 11 10 29 1 12 11 12 1 13 11 28 2 14 12 13 1 15 12 18 2 16 13 14 am 17 13 17 2 18 14 15 am 19 15 16 2 20 15 28 1 21 18 19 1 22 19 20 ar 23 19 29 ar 24 20 21 ar 25 21 22 1 26 21 23 ar 27 23 24 ar 28 23 25 1 29 24 29 ar 30 25 26 1 31 25 27 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Angustmycin C 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.0380 0.7140 0.0000 O.3 1 <1> 0.0000 2 C 4.0400 1.7140 0.0000 C.3 1 <1> 0.0000 3 C 3.2320 2.3030 0.0000 C.3 1 <1> 0.0000 4 O 3.3380 3.2970 0.0000 O.3 1 <1> 0.0000 5 C 4.9920 2.0210 0.0000 C.3 1 <1> 0.0000 6 C 5.5780 1.2110 0.0000 C.3 1 <1> 0.0000 7 O 6.5780 1.2090 0.0000 O.3 1 <1> 0.0000 8 O 5.3020 2.9710 0.0000 O.3 1 <1> 0.0000 9 C 4.9890 0.4030 0.0000 C.3 1 <1> 0.0000 10 C 5.7970 -0.1860 0.0000 C.3 1 <1> 0.0000 11 O 6.7110 0.2190 0.0000 O.3 1 <1> 0.0000 12 N 4.6780 -0.5480 0.0000 N.pl3 1 <1> 0.0000 13 C 5.2620 -1.3520 0.0000 C.2 1 <1> 0.0000 14 N 4.6780 -2.1570 0.0000 N.2 1 <1> 0.0000 15 C 3.7320 -1.8520 0.0000 C.ar 1 <1> 0.0000 16 C 2.8660 -2.3520 0.0000 C.ar 1 <1> 0.0000 17 N 2.8660 -3.3520 0.0000 N.pl3 1 <1> 0.0000 18 N 2.0000 -1.8520 0.0000 N.ar 1 <1> 0.0000 19 C 2.0000 -0.8520 0.0000 C.ar 1 <1> 0.0000 20 N 2.8660 -0.3520 0.0000 N.ar 1 <1> 0.0000 21 C 3.7320 -0.8520 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 5 1 5 3 4 1 6 5 6 1 7 5 8 1 8 6 7 1 9 6 9 1 10 9 10 1 11 9 12 1 12 10 11 1 13 12 13 1 14 12 21 1 15 13 14 2 16 14 15 1 17 15 16 ar 18 15 21 ar 19 16 17 1 20 16 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Polyoxin 22 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.0300 -0.5530 0.0000 O.3 1 <1> 0.0000 2 C 4.2210 0.0350 0.0000 C.3 1 <1> 0.0000 3 C 3.4120 -0.5530 0.0000 C.3 1 <1> 0.0000 4 C 3.7210 -1.5040 0.0000 C.3 1 <1> 0.0000 5 O 3.1330 -2.3130 0.0000 O.3 1 <1> 0.0000 6 O 2.4610 -0.2440 0.0000 O.3 1 <1> 0.0000 7 N 4.2210 1.0350 0.0000 N.am 1 <1> 0.0000 8 C 3.3550 1.5350 0.0000 C.2 1 <1> 0.0000 9 N 3.3550 2.5350 0.0000 N.am 1 <1> 0.0000 10 C 4.2210 3.0350 0.0000 C.2 1 <1> 0.0000 11 C 5.0870 2.5350 0.0000 C.2 1 <1> 0.0000 12 C 5.9530 3.0350 0.0000 C.2 1 <1> 0.0000 13 O 5.9530 4.0350 0.0000 O.2 1 <1> 0.0000 14 O 6.8190 2.5350 0.0000 O.3 1 <1> 0.0000 15 O 4.2210 4.0350 0.0000 O.2 1 <1> 0.0000 16 O 2.4890 1.0350 0.0000 O.2 1 <1> 0.0000 17 C 5.0870 1.5350 0.0000 C.2 1 <1> 0.0000 18 C 4.7210 -1.5040 0.0000 C.3 1 <1> 0.0000 19 C 5.3090 -2.3130 0.0000 C.3 1 <1> 0.0000 20 C 4.9020 -3.2260 0.0000 C.2 1 <1> 0.0000 21 O 5.4900 -4.0350 0.0000 O.2 1 <1> 0.0000 22 N 6.3030 -2.2080 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 18 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 6 1 7 4 5 1 8 4 18 1 9 7 8 am 10 7 17 1 11 8 9 am 12 8 16 2 13 9 10 am 14 10 11 1 15 10 15 2 16 11 12 1 17 11 17 2 18 12 13 2 19 12 14 1 20 18 19 1 21 19 20 1 22 19 22 1 23 20 21 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Nikkomycin So(X) 23 25 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.4100 -0.8050 0.0000 O.3 1 <1> 0.0000 2 C 6.9940 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 6.4100 0.8050 0.0000 C.3 1 <1> 0.0000 4 C 5.4640 0.5000 0.0000 C.3 1 <1> 0.0000 5 O 4.5980 1.0000 0.0000 O.3 1 <1> 0.0000 6 C 3.7320 0.5000 0.0000 C.3 1 <1> 0.0000 7 C 2.8660 1.0000 0.0000 C.2 1 <1> 0.0000 8 O 2.0000 0.5000 0.0000 O.2 1 <1> 0.0000 9 O 2.8660 2.0000 0.0000 O.3 1 <1> 0.0000 10 C 3.7320 -0.5000 0.0000 C.3 1 <1> 0.0000 11 C 4.5980 -1.0000 0.0000 C.3 1 <1> 0.0000 12 O 4.5980 -2.0000 0.0000 O.3 1 <1> 0.0000 13 O 2.8660 -1.0000 0.0000 O.3 1 <1> 0.0000 14 O 6.7210 1.7550 0.0000 O.3 1 <1> 0.0000 15 N 7.9940 0.0000 0.0000 N.am 1 <1> 0.0000 16 C 8.5820 -0.8090 0.0000 C.2 1 <1> 0.0000 17 N 9.5330 -0.5000 0.0000 N.am 1 <1> 0.0000 18 C 9.5330 0.5000 0.0000 C.2 1 <1> 0.0000 19 C 10.3420 1.0880 0.0000 C.2 1 <1> 0.0000 20 O 11.2550 0.6810 0.0000 O.2 1 <1> 0.0000 21 O 8.2730 -1.7600 0.0000 O.2 1 <1> 0.0000 22 C 8.5820 0.8090 0.0000 C.2 1 <1> 0.0000 23 C 5.4640 -0.5000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 23 1 3 2 3 1 4 2 15 1 5 3 4 1 6 3 14 1 7 4 5 1 8 4 23 1 9 5 6 1 10 6 7 1 11 6 10 1 12 7 8 2 13 7 9 1 14 10 11 1 15 10 13 1 16 11 12 1 17 11 23 1 18 15 16 am 19 15 22 1 20 16 17 am 21 16 21 2 22 17 18 1 23 18 19 1 24 18 22 2 25 19 20 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Nikkomycin So(Z) 23 25 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.4100 -0.8050 0.0000 O.3 1 <1> 0.0000 2 C 6.9940 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 6.4100 0.8050 0.0000 C.3 1 <1> 0.0000 4 C 5.4640 0.5000 0.0000 C.3 1 <1> 0.0000 5 O 4.5980 1.0000 0.0000 O.3 1 <1> 0.0000 6 C 3.7320 0.5000 0.0000 C.3 1 <1> 0.0000 7 C 2.8660 1.0000 0.0000 C.2 1 <1> 0.0000 8 O 2.0000 0.5000 0.0000 O.2 1 <1> 0.0000 9 O 2.8660 2.0000 0.0000 O.3 1 <1> 0.0000 10 C 3.7320 -0.5000 0.0000 C.3 1 <1> 0.0000 11 C 4.5980 -1.0000 0.0000 C.3 1 <1> 0.0000 12 O 4.5980 -2.0000 0.0000 O.3 1 <1> 0.0000 13 O 2.8660 -1.0000 0.0000 O.3 1 <1> 0.0000 14 O 6.7210 1.7550 0.0000 O.3 1 <1> 0.0000 15 N 7.9940 0.0000 0.0000 N.am 1 <1> 0.0000 16 C 8.4940 0.8660 0.0000 C.2 1 <1> 0.0000 17 C 9.4940 0.8660 0.0000 C.2 1 <1> 0.0000 18 C 9.9940 0.0000 0.0000 C.2 1 <1> 0.0000 19 N 9.4940 -0.8660 0.0000 N.am 1 <1> 0.0000 20 O 10.9940 0.0000 0.0000 O.2 1 <1> 0.0000 21 C 8.4940 -0.8660 0.0000 C.2 1 <1> 0.0000 22 O 7.9940 -1.7320 0.0000 O.2 1 <1> 0.0000 23 C 5.4640 -0.5000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 23 1 3 2 3 1 4 2 15 1 5 3 4 1 6 3 14 1 7 4 5 1 8 4 23 1 9 5 6 1 10 6 7 1 11 6 10 1 12 7 8 2 13 7 9 1 14 10 11 1 15 10 13 1 16 11 12 1 17 11 23 1 18 15 16 1 19 15 21 am 20 16 17 2 21 17 18 1 22 18 19 am 23 18 20 2 24 19 21 am 25 21 22 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Kinamycin B 30 33 1 0 0 SMALL USER_CHARGES @ATOM 1 O 3.6920 -0.5600 0.0000 O.3 1 <1> 0.0000 2 C 2.9520 0.1130 0.0000 C.2 1 <1> 0.0000 3 C 2.0000 -0.1920 0.0000 C.3 1 <1> 0.0000 4 O 3.1650 1.0900 0.0000 O.2 1 <1> 0.0000 5 C 4.6450 -0.2550 0.0000 C.3 1 <1> 0.0000 6 C 3.9050 0.4170 0.0000 C.3 1 <1> 0.0000 7 C 5.3440 0.5080 0.0000 C.3 1 <1> 0.0000 8 C 6.3540 0.2760 0.0000 C.2 1 <1> 0.0000 9 C 7.1570 0.8620 0.0000 C.2 1 <1> 0.0000 10 C 7.9630 0.2790 0.0000 C.2 1 <1> 0.0000 11 C 8.9410 0.4870 0.0000 C.2 1 <1> 0.0000 12 C 9.6100 -0.2560 0.0000 C.2 1 <1> 0.0000 13 C 10.6260 -0.0240 0.0000 C.2 1 <1> 0.0000 14 C 11.3290 -0.7920 0.0000 C.2 1 <1> 0.0000 15 C 11.0070 -1.7830 0.0000 C.2 1 <1> 0.0000 16 C 9.9860 -1.9920 0.0000 C.2 1 <1> 0.0000 17 O 10.9240 0.9310 0.0000 O.2 1 <1> 0.0000 18 C 9.3010 -1.2070 0.0000 C.2 1 <1> 0.0000 19 C 8.3230 -1.4150 0.0000 C.2 1 <1> 0.0000 20 O 8.0140 -2.3660 0.0000 O.3 1 <1> 0.0000 21 O 9.2500 1.4380 0.0000 O.3 1 <1> 0.0000 22 C 7.6540 -0.6720 0.0000 C.2 1 <1> 0.0000 23 N 7.1560 1.8620 0.0000 N.2 1 <1> 1.0000 24 N 7.1540 2.8620 0.0000 N.2 1 <1> -1.0000 25 C 6.6600 -0.6690 0.0000 C.2 1 <1> 0.0000 26 C 5.9780 -1.4490 0.0000 C.3 1 <1> 0.0000 27 O 6.2980 -2.3960 0.0000 O.3 1 <1> 0.0000 28 O 5.0470 1.4630 0.0000 O.3 1 <1> 0.0000 29 C 4.9640 -1.2400 0.0000 C.3 1 <1> 0.0000 30 O 4.2970 -1.9860 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 4 2 5 5 6 1 6 5 7 1 7 5 29 1 8 7 8 1 9 7 28 1 10 8 9 1 11 8 25 2 12 9 10 2 13 9 23 1 14 10 11 1 15 10 22 1 16 11 12 2 17 11 21 1 18 12 13 1 19 12 18 1 20 13 14 1 21 13 17 2 22 14 15 2 23 15 16 1 24 16 18 2 25 18 19 1 26 19 20 1 27 19 22 2 28 22 25 1 29 23 24 2 30 25 26 1 31 26 27 1 32 26 29 1 33 29 30 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE KS-619-1 35 39 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 1.9610 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 1.4610 0.0000 C.ar 1 <1> 0.0000 3 C 4.2690 1.9610 0.0000 C.ar 1 <1> 0.0000 4 C 4.2530 3.0020 0.0000 C.2 1 <1> 0.0000 5 C 5.1510 3.5300 0.0000 C.ar 1 <1> 0.0000 6 C 5.1340 4.6150 0.0000 C.ar 1 <1> 0.0000 7 C 6.0700 5.1650 0.0000 C.ar 1 <1> 0.0000 8 C 7.0090 4.6220 0.0000 C.ar 1 <1> 0.0000 9 C 7.0010 3.5370 0.0000 C.ar 1 <1> 0.0000 10 O 7.8770 5.1190 0.0000 O.3 1 <1> 0.0000 11 O 4.2620 5.1050 0.0000 O.3 1 <1> 0.0000 12 C 6.0530 3.0100 0.0000 C.ar 1 <1> 0.0000 13 C 6.0450 1.9680 0.0000 C.2 1 <1> 0.0000 14 O 6.9050 1.4580 0.0000 O.2 1 <1> 0.0000 15 O 3.3810 3.4920 0.0000 O.2 1 <1> 0.0000 16 C 5.1350 1.4610 0.0000 C.ar 1 <1> 0.0000 17 C 5.1350 0.4610 0.0000 C.ar 1 <1> 0.0000 18 C 4.2690 -0.0390 0.0000 C.ar 1 <1> 0.0000 19 C 4.2850 -1.0800 0.0000 C.ar 1 <1> 0.0000 20 C 5.2370 -1.6010 0.0000 C.ar 1 <1> 0.0000 21 C 5.2540 -2.6860 0.0000 C.ar 1 <1> 0.0000 22 C 6.1250 -3.1760 0.0000 C.2 1 <1> 0.0000 23 O 6.9860 -2.6660 0.0000 O.2 1 <1> 0.0000 24 O 6.1370 -4.1760 0.0000 O.3 1 <1> 0.0000 25 C 4.3180 -3.2360 0.0000 C.ar 1 <1> 0.0000 26 C 4.3220 -4.2360 0.0000 C.3 1 <1> 0.0000 27 C 3.4580 -4.7390 0.0000 C.2 1 <1> 0.0000 28 C 3.4620 -5.7390 0.0000 C.3 1 <1> 0.0000 29 O 2.5900 -4.2420 0.0000 O.2 1 <1> 0.0000 30 C 3.3790 -2.6930 0.0000 C.ar 1 <1> 0.0000 31 O 6.0930 -1.0840 0.0000 O.3 1 <1> 0.0000 32 C 3.3870 -1.6080 0.0000 C.ar 1 <1> 0.0000 33 C 2.4850 -1.0870 0.0000 C.3 1 <1> 0.0000 34 C 2.4930 -0.0460 0.0000 C.3 1 <1> 0.0000 35 C 3.4030 0.4610 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 35 ar 4 3 4 1 5 3 16 ar 6 4 5 1 7 4 15 2 8 5 6 ar 9 5 12 ar 10 6 7 ar 11 6 11 1 12 7 8 ar 13 8 9 ar 14 8 10 1 15 9 12 ar 16 12 13 1 17 13 14 2 18 13 16 1 19 16 17 ar 20 17 18 ar 21 18 19 1 22 18 35 ar 23 19 20 ar 24 19 32 ar 25 20 21 ar 26 20 31 1 27 21 22 1 28 21 25 ar 29 22 23 2 30 22 24 1 31 25 26 1 32 25 30 ar 33 26 27 1 34 27 28 1 35 27 29 2 36 30 32 ar 37 32 33 1 38 33 34 1 39 34 35 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE aranciamycin g 34 38 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 14 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 18 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 19 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 20 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 21 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 22 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 23 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 24 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 25 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 26 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 27 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 28 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 29 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 30 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 31 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 32 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 33 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 34 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 33 1 4 3 4 1 5 4 5 1 6 4 31 1 7 5 6 1 8 6 7 1 9 6 30 1 10 7 8 1 11 8 9 1 12 8 28 1 13 8 29 1 14 9 10 1 15 10 11 ar 16 10 30 ar 17 11 12 ar 18 12 13 1 19 12 25 ar 20 13 14 2 21 13 15 1 22 15 16 ar 23 15 22 ar 24 16 17 ar 25 16 21 1 26 17 18 ar 27 18 19 ar 28 19 20 1 29 19 22 ar 30 22 23 1 31 23 24 2 32 23 25 1 33 25 26 ar 34 26 27 1 35 26 30 ar 36 31 32 1 37 32 33 1 38 33 34 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE aranciamycin f 34 38 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 14 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 18 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 19 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 20 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 21 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 22 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 23 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 24 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 25 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 26 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 27 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 28 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 29 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 30 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 31 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 32 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 33 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 34 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 33 1 4 3 4 1 5 4 5 1 6 4 31 1 7 5 6 1 8 6 7 1 9 6 30 1 10 7 8 1 11 8 9 1 12 8 27 1 13 8 29 1 14 9 10 1 15 10 11 ar 16 10 30 ar 17 11 12 ar 18 12 13 1 19 12 24 ar 20 13 14 2 21 13 15 1 22 15 16 ar 23 15 21 ar 24 16 17 ar 25 17 18 ar 26 18 19 ar 27 19 20 1 28 19 21 ar 29 21 22 1 30 22 23 2 31 22 24 1 32 24 25 ar 33 25 26 1 34 25 30 ar 35 27 28 1 36 31 32 1 37 32 33 1 38 33 34 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Rhodomycinone 31 34 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.4970 0.0510 0.0000 O.3 1 <1> 0.0000 2 C 3.4970 0.0540 0.0000 C.3 1 <1> 0.0000 3 C 3.0000 -0.8130 0.0000 C.3 1 <1> 0.0000 4 C 2.0000 -0.8170 0.0000 C.3 1 <1> 0.0000 5 C 3.4970 1.0960 0.0000 C.3 1 <1> 0.0000 6 C 4.4030 1.6100 0.0000 C.3 1 <1> 0.0000 7 C 5.2970 1.0750 0.0000 C.ar 1 <1> 0.0000 8 C 6.1630 1.5750 0.0000 C.ar 1 <1> 0.0000 9 C 7.0290 1.0750 0.0000 C.ar 1 <1> 0.0000 10 C 7.9230 1.6100 0.0000 C.2 1 <1> 0.0000 11 C 8.8290 1.0960 0.0000 C.ar 1 <1> 0.0000 12 C 9.7600 1.6530 0.0000 C.ar 1 <1> 0.0000 13 C 10.7040 1.1180 0.0000 C.ar 1 <1> 0.0000 14 C 10.7040 0.0330 0.0000 C.ar 1 <1> 0.0000 15 C 9.7600 -0.5020 0.0000 C.ar 1 <1> 0.0000 16 O 9.7480 2.6530 0.0000 O.3 1 <1> 0.0000 17 C 8.8290 0.0540 0.0000 C.ar 1 <1> 0.0000 18 C 7.9230 -0.4590 0.0000 C.2 1 <1> 0.0000 19 O 7.9110 -1.4590 0.0000 O.2 1 <1> 0.0000 20 O 7.9110 2.6100 0.0000 O.2 1 <1> 0.0000 21 C 7.0290 0.0750 0.0000 C.ar 1 <1> 0.0000 22 C 6.1630 -0.4250 0.0000 C.ar 1 <1> 0.0000 23 O 6.1630 -1.4250 0.0000 O.3 1 <1> 0.0000 24 O 6.1630 2.5750 0.0000 O.3 1 <1> 0.0000 25 C 5.2970 0.0750 0.0000 C.ar 1 <1> 0.0000 26 O 4.4140 2.6100 0.0000 O.3 1 <1> 0.0000 27 C 4.4030 -0.4590 0.0000 C.3 1 <1> 0.0000 28 C 4.4140 -1.4590 0.0000 C.2 1 <1> 0.0000 29 O 5.2860 -1.9490 0.0000 O.2 1 <1> 0.0000 30 O 3.5540 -1.9690 0.0000 O.3 1 <1> 0.0000 31 C 3.5660 -2.9690 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 27 1 5 3 4 1 6 5 6 1 7 6 7 1 8 6 26 1 9 7 8 ar 10 7 25 ar 11 8 9 ar 12 8 24 1 13 9 10 1 14 9 21 ar 15 10 11 1 16 10 20 2 17 11 12 ar 18 11 17 ar 19 12 13 ar 20 12 16 1 21 13 14 ar 22 14 15 ar 23 15 17 ar 24 17 18 1 25 18 19 2 26 18 21 1 27 21 22 ar 28 22 23 1 29 22 25 ar 30 25 27 1 31 27 28 1 32 28 29 2 33 28 30 1 34 30 31 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-Hydroxyaklavinone 31 34 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.4970 0.0510 0.0000 O.3 1 <1> 0.0000 2 C 3.4970 0.0540 0.0000 C.3 1 <1> 0.0000 3 C 3.0000 -0.8130 0.0000 C.3 1 <1> 0.0000 4 C 2.0000 -0.8170 0.0000 C.3 1 <1> 0.0000 5 C 3.4970 1.0960 0.0000 C.3 1 <1> 0.0000 6 C 4.4030 1.6100 0.0000 C.3 1 <1> 0.0000 7 C 5.2970 1.0750 0.0000 C.ar 1 <1> 0.0000 8 C 6.1630 1.5750 0.0000 C.ar 1 <1> 0.0000 9 C 7.0290 1.0750 0.0000 C.ar 1 <1> 0.0000 10 C 7.9230 1.6100 0.0000 C.2 1 <1> 0.0000 11 C 8.8290 1.0960 0.0000 C.ar 1 <1> 0.0000 12 C 9.7600 1.6530 0.0000 C.ar 1 <1> 0.0000 13 C 10.7040 1.1180 0.0000 C.ar 1 <1> 0.0000 14 C 10.7040 0.0330 0.0000 C.ar 1 <1> 0.0000 15 C 9.7600 -0.5020 0.0000 C.ar 1 <1> 0.0000 16 O 11.5680 -0.4700 0.0000 O.3 1 <1> 0.0000 17 O 9.7480 2.6530 0.0000 O.3 1 <1> 0.0000 18 C 8.8290 0.0540 0.0000 C.ar 1 <1> 0.0000 19 C 7.9230 -0.4590 0.0000 C.2 1 <1> 0.0000 20 O 7.9110 -1.4590 0.0000 O.2 1 <1> 0.0000 21 O 7.9110 2.6100 0.0000 O.2 1 <1> 0.0000 22 C 7.0290 0.0750 0.0000 C.ar 1 <1> 0.0000 23 C 6.1630 -0.4250 0.0000 C.ar 1 <1> 0.0000 24 O 6.1630 2.5750 0.0000 O.3 1 <1> 0.0000 25 C 5.2970 0.0750 0.0000 C.ar 1 <1> 0.0000 26 O 4.4140 2.6100 0.0000 O.3 1 <1> 0.0000 27 C 4.4030 -0.4590 0.0000 C.3 1 <1> 0.0000 28 C 4.4140 -1.4590 0.0000 C.2 1 <1> 0.0000 29 O 5.2860 -1.9490 0.0000 O.2 1 <1> 0.0000 30 O 3.5540 -1.9690 0.0000 O.3 1 <1> 0.0000 31 C 3.5660 -2.9690 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 27 1 5 3 4 1 6 5 6 1 7 6 7 1 8 6 26 1 9 7 8 ar 10 7 25 ar 11 8 9 ar 12 8 24 1 13 9 10 1 14 9 22 ar 15 10 11 1 16 10 21 2 17 11 12 ar 18 11 18 ar 19 12 13 ar 20 12 17 1 21 13 14 ar 22 14 15 ar 23 14 16 1 24 15 18 ar 25 18 19 1 26 19 20 2 27 19 22 1 28 22 23 ar 29 23 25 ar 30 25 27 1 31 27 28 1 32 28 29 2 33 28 30 1 34 30 31 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Rutilantinon 31 34 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.4970 0.0510 0.0000 O.3 1 <1> 0.0000 2 C 3.4970 0.0540 0.0000 C.3 1 <1> 0.0000 3 C 3.0000 -0.8130 0.0000 C.3 1 <1> 0.0000 4 C 2.0000 -0.8170 0.0000 C.3 1 <1> 0.0000 5 C 3.4970 1.0960 0.0000 C.3 1 <1> 0.0000 6 C 4.4030 1.6100 0.0000 C.3 1 <1> 0.0000 7 C 5.2970 1.0750 0.0000 C.ar 1 <1> 0.0000 8 C 6.1630 1.5750 0.0000 C.ar 1 <1> 0.0000 9 C 7.0290 1.0750 0.0000 C.ar 1 <1> 0.0000 10 C 7.9230 1.6100 0.0000 C.2 1 <1> 0.0000 11 C 8.8290 1.0960 0.0000 C.ar 1 <1> 0.0000 12 C 9.7600 1.6530 0.0000 C.ar 1 <1> 0.0000 13 C 10.7040 1.1180 0.0000 C.ar 1 <1> 0.0000 14 C 10.7040 0.0330 0.0000 C.ar 1 <1> 0.0000 15 C 9.7600 -0.5020 0.0000 C.ar 1 <1> 0.0000 16 O 9.7480 -1.5020 0.0000 O.3 1 <1> 0.0000 17 O 9.7480 2.6530 0.0000 O.3 1 <1> 0.0000 18 C 8.8290 0.0540 0.0000 C.ar 1 <1> 0.0000 19 C 7.9230 -0.4590 0.0000 C.2 1 <1> 0.0000 20 O 7.9110 -1.4590 0.0000 O.2 1 <1> 0.0000 21 O 7.9110 2.6100 0.0000 O.2 1 <1> 0.0000 22 C 7.0290 0.0750 0.0000 C.ar 1 <1> 0.0000 23 C 6.1630 -0.4250 0.0000 C.ar 1 <1> 0.0000 24 O 6.1630 2.5750 0.0000 O.3 1 <1> 0.0000 25 C 5.2970 0.0750 0.0000 C.ar 1 <1> 0.0000 26 O 4.4140 2.6100 0.0000 O.3 1 <1> 0.0000 27 C 4.4030 -0.4590 0.0000 C.3 1 <1> 0.0000 28 C 4.4140 -1.4590 0.0000 C.2 1 <1> 0.0000 29 O 5.2860 -1.9490 0.0000 O.2 1 <1> 0.0000 30 O 3.5540 -1.9690 0.0000 O.3 1 <1> 0.0000 31 C 3.5660 -2.9690 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 27 1 5 3 4 1 6 5 6 1 7 6 7 1 8 6 26 1 9 7 8 ar 10 7 25 ar 11 8 9 ar 12 8 24 1 13 9 10 1 14 9 22 ar 15 10 11 1 16 10 21 2 17 11 12 ar 18 11 18 ar 19 12 13 ar 20 12 17 1 21 13 14 ar 22 14 15 ar 23 15 16 1 24 15 18 ar 25 18 19 1 26 19 20 2 27 19 22 1 28 22 23 ar 29 23 25 ar 30 25 27 1 31 27 28 1 32 28 29 2 33 28 30 1 34 30 31 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE landomycin i 34 38 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.4060 3.2020 0.0000 O.3 1 <1> 0.0000 2 C 4.2770 2.7120 0.0000 C.3 1 <1> 0.0000 3 C 5.1380 3.2220 0.0000 C.3 1 <1> 0.0000 4 C 5.1260 4.2220 0.0000 C.3 1 <1> 0.0000 5 C 4.2540 4.7120 0.0000 C.3 1 <1> 0.0000 6 O 4.2430 5.7120 0.0000 O.3 1 <1> 0.0000 7 O 5.9860 4.7320 0.0000 O.3 1 <1> 0.0000 8 O 4.2890 1.7120 0.0000 O.3 1 <1> 0.0000 9 C 5.1610 1.2220 0.0000 C.ar 1 <1> 0.0000 10 C 6.0590 1.7500 0.0000 C.ar 1 <1> 0.0000 11 C 6.9610 1.2290 0.0000 C.ar 1 <1> 0.0000 12 C 6.9530 0.1880 0.0000 C.ar 1 <1> 0.0000 13 C 6.0430 -0.3190 0.0000 C.ar 1 <1> 0.0000 14 C 6.0430 -1.3190 0.0000 C.2 1 <1> 0.0000 15 C 5.1770 -1.8190 0.0000 C.2 1 <1> 0.0000 16 C 5.1930 -2.8610 0.0000 C.ar 1 <1> 0.0000 17 C 6.1450 -3.3810 0.0000 C.ar 1 <1> 0.0000 18 C 6.1610 -4.4660 0.0000 C.ar 1 <1> 0.0000 19 C 5.2260 -5.0160 0.0000 C.ar 1 <1> 0.0000 20 C 5.2300 -6.0160 0.0000 C.3 1 <1> 0.0000 21 C 4.2860 -4.4730 0.0000 C.ar 1 <1> 0.0000 22 O 7.0010 -2.8650 0.0000 O.3 1 <1> 0.0000 23 C 4.2950 -3.3880 0.0000 C.ar 1 <1> 0.0000 24 C 3.3930 -2.8680 0.0000 C.3 1 <1> 0.0000 25 C 3.4010 -1.8260 0.0000 C.3 1 <1> 0.0000 26 O 2.5400 -1.3160 0.0000 O.3 1 <1> 0.0000 27 C 4.3110 -1.3190 0.0000 C.2 1 <1> 0.0000 28 C 4.3110 -0.3190 0.0000 C.2 1 <1> 0.0000 29 O 3.4450 0.1810 0.0000 O.2 1 <1> 0.0000 30 O 6.9090 -1.8190 0.0000 O.2 1 <1> 0.0000 31 O 7.8130 -0.3220 0.0000 O.3 1 <1> 0.0000 32 C 5.1770 0.1810 0.0000 C.ar 1 <1> 0.0000 33 C 3.3940 4.2020 0.0000 C.3 1 <1> 0.0000 34 C 2.5220 4.6920 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 33 1 3 2 3 1 4 2 8 1 5 3 4 1 6 4 5 1 7 4 7 1 8 5 6 1 9 5 33 1 10 8 9 1 11 9 10 ar 12 9 32 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 12 31 1 17 13 14 1 18 13 32 ar 19 14 15 1 20 14 30 2 21 15 16 1 22 15 27 2 23 16 17 ar 24 16 23 ar 25 17 18 ar 26 17 22 1 27 18 19 ar 28 19 20 1 29 19 21 ar 30 21 23 ar 31 23 24 1 32 24 25 1 33 25 26 1 34 25 27 1 35 27 28 1 36 28 29 2 37 28 32 1 38 33 34 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Pyranone phosphate 29 29 1 0 0 SMALL NO_CHARGES @ATOM 1 P 3.4030 2.0600 0.0000 P.3 1 <1> 0.0000 2 O 3.9030 1.1940 0.0000 O.2 1 <1> 0.0000 3 O 2.9030 2.9260 0.0000 O.3 1 <1> 0.0000 4 O 2.5370 1.5600 0.0000 O.3 1 <1> 0.0000 5 O 4.2690 2.5600 0.0000 O.3 1 <1> 0.0000 6 C 5.1350 2.0600 0.0000 C.3 1 <1> 0.0000 7 C 5.1350 1.0600 0.0000 C.3 1 <1> 0.0000 8 C 6.0010 0.5600 0.0000 C.3 1 <1> 0.0000 9 C 6.0010 -0.4400 0.0000 C.2 1 <1> 0.0000 10 C 6.8670 -0.9400 0.0000 C.2 1 <1> 0.0000 11 C 7.7330 -0.4400 0.0000 C.2 1 <1> 0.0000 12 C 8.5990 -0.9400 0.0000 C.2 1 <1> 0.0000 13 C 8.5990 -1.9400 0.0000 C.2 1 <1> 0.0000 14 C 9.4650 -2.4400 0.0000 C.2 1 <1> 0.0000 15 C 9.4650 -3.4400 0.0000 C.3 1 <1> 0.0000 16 O 10.3310 -3.9400 0.0000 O.3 1 <1> 0.0000 17 O 6.8670 1.0600 0.0000 O.3 1 <1> 0.0000 18 C 6.0010 2.5600 0.0000 C.3 1 <1> 0.0000 19 C 6.5010 1.6940 0.0000 C.3 1 <1> 0.0000 20 C 6.8670 3.0600 0.0000 C.2 1 <1> 0.0000 21 C 7.7330 2.5600 0.0000 C.2 1 <1> 0.0000 22 C 8.5990 3.0600 0.0000 C.3 1 <1> 0.0000 23 C 8.5990 4.0600 0.0000 C.3 1 <1> 0.0000 24 C 9.4650 4.5600 0.0000 C.2 1 <1> 0.0000 25 C 10.3310 4.0600 0.0000 C.2 1 <1> 0.0000 26 C 10.3310 3.0600 0.0000 C.2 1 <1> 0.0000 27 O 11.1970 2.5600 0.0000 O.2 1 <1> 0.0000 28 O 9.4650 2.5600 0.0000 O.3 1 <1> 0.0000 29 O 5.5010 3.4260 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 6 18 1 8 7 8 1 9 8 9 1 10 8 17 1 11 9 10 2 12 10 11 1 13 11 12 2 14 12 13 1 15 13 14 2 16 14 15 1 17 15 16 1 18 18 19 1 19 18 20 1 20 18 29 1 21 20 21 2 22 21 22 1 23 22 23 1 24 22 28 1 25 23 24 1 26 24 25 2 27 25 26 1 28 26 27 2 29 26 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE C12383 30 33 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.5320 1.5750 0.0000 O.3 1 <1> 0.0000 2 C 5.5320 0.5750 0.0000 C.3 1 <1> 0.0000 3 C 4.6380 1.1100 0.0000 C.2 1 <1> 0.0000 4 C 3.7320 0.5960 0.0000 C.2 1 <1> 0.0000 5 C 2.8680 1.1000 0.0000 C.2 1 <1> 0.0000 6 C 2.0000 0.6030 0.0000 C.3 1 <1> 0.0000 7 O 2.8720 2.1000 0.0000 O.2 1 <1> 0.0000 8 C 3.7320 -0.4460 0.0000 C.2 1 <1> 0.0000 9 C 4.6380 -0.9590 0.0000 C.3 1 <1> 0.0000 10 O 4.6500 -1.9590 0.0000 O.3 1 <1> 0.0000 11 C 3.7900 -2.4690 0.0000 C.3 1 <1> 0.0000 12 O 2.8680 -0.9490 0.0000 O.2 1 <1> 0.0000 13 O 4.3070 2.0540 0.0000 O.3 1 <1> 0.0000 14 C 6.3980 1.0750 0.0000 C.2 1 <1> 0.0000 15 C 7.2640 0.5750 0.0000 C.ar 1 <1> 0.0000 16 C 8.1580 1.1100 0.0000 C.ar 1 <1> 0.0000 17 C 9.0640 0.5960 0.0000 C.ar 1 <1> 0.0000 18 C 9.9950 1.1530 0.0000 C.ar 1 <1> 0.0000 19 C 10.9390 0.6180 0.0000 C.ar 1 <1> 0.0000 20 C 10.9390 -0.4670 0.0000 C.ar 1 <1> 0.0000 21 C 9.9950 -1.0020 0.0000 C.ar 1 <1> 0.0000 22 O 11.8030 -0.9700 0.0000 O.3 1 <1> 0.0000 23 O 9.9840 2.1530 0.0000 O.3 1 <1> 0.0000 24 C 9.0640 -0.4460 0.0000 C.ar 1 <1> 0.0000 25 C 8.1580 -0.9590 0.0000 C.ar 1 <1> 0.0000 26 O 8.1460 2.1100 0.0000 O.3 1 <1> 0.0000 27 C 7.2640 -0.4250 0.0000 C.ar 1 <1> 0.0000 28 C 6.3980 -0.9250 0.0000 C.3 1 <1> 0.0000 29 O 6.3980 2.0750 0.0000 O.2 1 <1> 0.0000 30 C 5.5320 -0.4250 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 14 1 4 2 30 1 5 3 4 2 6 3 13 1 7 4 5 1 8 4 8 1 9 5 6 1 10 5 7 2 11 8 9 1 12 8 12 2 13 9 10 1 14 9 30 1 15 10 11 1 16 14 15 1 17 14 29 2 18 15 16 ar 19 15 27 ar 20 16 17 ar 21 16 26 1 22 17 18 ar 23 17 24 ar 24 18 19 ar 25 18 23 1 26 19 20 ar 27 20 21 ar 28 20 22 1 29 21 24 ar 30 24 25 ar 31 25 27 ar 32 27 28 1 33 28 30 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE STEFFIMYCINOL 30 33 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.4440 0.9960 0.0000 O.3 1 <1> 0.0000 2 C 2.4480 1.9960 0.0000 C.3 1 <1> 0.0000 3 C 3.3080 0.4930 0.0000 C.3 1 <1> 0.0000 4 C 4.2140 1.0070 0.0000 C.3 1 <1> 0.0000 5 C 5.1080 0.4720 0.0000 C.ar 1 <1> 0.0000 6 C 5.9740 0.9720 0.0000 C.ar 1 <1> 0.0000 7 C 6.8400 0.4720 0.0000 C.ar 1 <1> 0.0000 8 C 7.7340 1.0070 0.0000 C.2 1 <1> 0.0000 9 C 8.6400 0.4930 0.0000 C.ar 1 <1> 0.0000 10 C 9.5710 1.0500 0.0000 C.ar 1 <1> 0.0000 11 C 10.5150 0.5150 0.0000 C.ar 1 <1> 0.0000 12 C 10.5150 -0.5700 0.0000 C.ar 1 <1> 0.0000 13 C 9.5710 -1.1060 0.0000 C.ar 1 <1> 0.0000 14 O 11.3790 -1.0740 0.0000 O.3 1 <1> 0.0000 15 C 12.2470 -0.5770 0.0000 C.3 1 <1> 0.0000 16 O 9.5600 2.0500 0.0000 O.3 1 <1> 0.0000 17 C 8.6400 -0.5490 0.0000 C.ar 1 <1> 0.0000 18 C 7.7340 -1.0620 0.0000 C.2 1 <1> 0.0000 19 O 7.7220 -2.0620 0.0000 O.2 1 <1> 0.0000 20 O 7.7220 2.0070 0.0000 O.2 1 <1> 0.0000 21 C 6.8400 -0.5280 0.0000 C.ar 1 <1> 0.0000 22 C 5.9740 -1.0280 0.0000 C.ar 1 <1> 0.0000 23 O 5.9740 1.9720 0.0000 O.3 1 <1> 0.0000 24 C 5.1080 -0.5280 0.0000 C.ar 1 <1> 0.0000 25 C 4.2140 -1.0620 0.0000 C.3 1 <1> 0.0000 26 O 4.2260 -2.0620 0.0000 O.3 1 <1> 0.0000 27 O 4.2260 2.0070 0.0000 O.3 1 <1> 0.0000 28 C 3.3080 -0.5490 0.0000 C.3 1 <1> 0.0000 29 C 2.8110 -1.4160 0.0000 C.3 1 <1> 0.0000 30 O 2.3080 -0.5520 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 28 1 5 4 5 1 6 4 27 1 7 5 6 ar 8 5 24 ar 9 6 7 ar 10 6 23 1 11 7 8 1 12 7 21 ar 13 8 9 1 14 8 20 2 15 9 10 ar 16 9 17 ar 17 10 11 ar 18 10 16 1 19 11 12 ar 20 12 13 ar 21 12 14 1 22 13 17 ar 23 14 15 1 24 17 18 1 25 18 19 2 26 18 21 1 27 21 22 ar 28 22 24 ar 29 24 25 1 30 25 26 1 31 25 28 1 32 28 29 1 33 28 30 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Exfoliamycin 31 34 1 0 0 SMALL NO_CHARGES @ATOM 1 O 9.6090 1.1260 0.0000 O.3 1 <1> 0.0000 2 C 10.5860 1.3370 0.0000 C.3 1 <1> 0.0000 3 C 10.9900 2.2520 0.0000 C.3 1 <1> 0.0000 4 O 11.9840 2.3610 0.0000 O.3 1 <1> 0.0000 5 C 11.0900 0.4730 0.0000 C.3 1 <1> 0.0000 6 C 10.4230 -0.2730 0.0000 C.3 1 <1> 0.0000 7 O 10.6350 -1.2500 0.0000 O.3 1 <1> 0.0000 8 O 12.0840 0.3720 0.0000 O.3 1 <1> 0.0000 9 C 9.5080 0.1310 0.0000 C.3 1 <1> 0.0000 10 C 8.6440 -0.3730 0.0000 C.2 1 <1> 0.0000 11 C 8.6440 -1.4140 0.0000 C.2 1 <1> 0.0000 12 C 7.7380 -1.9280 0.0000 C.2 1 <1> 0.0000 13 C 6.8440 -1.3940 0.0000 C.ar 1 <1> 0.0000 14 C 5.9780 -1.8940 0.0000 C.ar 1 <1> 0.0000 15 C 5.1120 -1.3940 0.0000 C.ar 1 <1> 0.0000 16 C 4.2180 -1.9280 0.0000 C.3 1 <1> 0.0000 17 C 3.3120 -1.4140 0.0000 C.3 1 <1> 0.0000 18 C 2.8150 -2.2820 0.0000 C.3 1 <1> 0.0000 19 O 2.3120 -1.4180 0.0000 O.3 1 <1> 0.0000 20 O 3.3120 -0.3730 0.0000 O.3 1 <1> 0.0000 21 C 4.2180 0.1410 0.0000 C.3 1 <1> 0.0000 22 C 4.2300 1.1410 0.0000 C.3 1 <1> 0.0000 23 C 3.3700 1.6510 0.0000 C.3 1 <1> 0.0000 24 C 3.3810 2.6510 0.0000 C.3 1 <1> 0.0000 25 C 5.1120 -0.3940 0.0000 C.ar 1 <1> 0.0000 26 C 5.9780 0.1060 0.0000 C.ar 1 <1> 0.0000 27 O 5.9780 1.1060 0.0000 O.3 1 <1> 0.0000 28 C 6.8440 -0.3940 0.0000 C.ar 1 <1> 0.0000 29 O 7.7260 -2.9280 0.0000 O.2 1 <1> 0.0000 30 C 7.7380 0.1410 0.0000 C.2 1 <1> 0.0000 31 O 7.7260 1.1410 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 5 1 5 3 4 1 6 5 6 1 7 5 8 1 8 6 7 1 9 6 9 1 10 9 10 1 11 10 11 2 12 10 30 1 13 11 12 1 14 12 13 1 15 12 29 2 16 13 14 ar 17 13 28 ar 18 14 15 ar 19 15 16 1 20 15 25 ar 21 16 17 1 22 17 18 1 23 17 19 1 24 17 20 1 25 20 21 1 26 21 22 1 27 21 25 1 28 22 23 1 29 23 24 1 30 25 26 ar 31 26 27 1 32 26 28 ar 33 28 30 1 34 30 31 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Bialaphos 21 20 1 0 0 SMALL NO_CHARGES @ATOM 1 P 3.4030 0.4050 0.0000 P.3 1 <1> 0.0000 2 C 2.9030 -0.4610 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 -0.0950 0.0000 C.3 1 <1> 0.0000 4 C 5.1350 0.4050 0.0000 C.3 1 <1> 0.0000 5 C 6.0010 -0.0950 0.0000 C.3 1 <1> 0.0000 6 C 6.8670 0.4050 0.0000 C.2 1 <1> 0.0000 7 N 7.7330 -0.0950 0.0000 N.am 1 <1> 0.0000 8 C 8.5990 0.4050 0.0000 C.3 1 <1> 0.0000 9 C 8.5990 1.4050 0.0000 C.3 1 <1> 0.0000 10 C 9.4650 -0.0950 0.0000 C.2 1 <1> 0.0000 11 N 10.3310 0.4050 0.0000 N.am 1 <1> 0.0000 12 C 11.1970 -0.0950 0.0000 C.3 1 <1> 0.0000 13 C 12.0630 0.4050 0.0000 C.2 1 <1> 0.0000 14 O 12.0630 1.4050 0.0000 O.2 1 <1> 0.0000 15 O 12.9290 -0.0950 0.0000 O.3 1 <1> 0.0000 16 C 11.1970 -1.0950 0.0000 C.3 1 <1> 0.0000 17 O 9.4650 -1.0950 0.0000 O.2 1 <1> 0.0000 18 O 6.8670 1.4050 0.0000 O.2 1 <1> 0.0000 19 N 6.0010 -1.0950 0.0000 N.3 1 <1> 0.0000 20 O 3.9030 1.2710 0.0000 O.2 1 <1> 0.0000 21 O 2.5370 0.9050 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 20 2 4 1 21 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 19 1 9 6 7 am 10 6 18 2 11 7 8 1 12 8 9 1 13 8 10 1 14 10 11 am 15 10 17 2 16 11 12 1 17 12 13 1 18 12 16 1 19 13 14 2 20 13 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Ficellomycin 22 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.2730 2.8750 0.0000 O.3 1 <1> 0.0000 2 C 6.5820 1.9240 0.0000 C.2 1 <1> 0.0000 3 C 5.9130 1.1810 0.0000 C.3 1 <1> 0.0000 4 C 6.2220 0.2300 0.0000 C.3 1 <1> 0.0000 5 C 5.6340 -0.5800 0.0000 C.3 1 <1> 0.0000 6 C 6.2220 -1.3880 0.0000 C.3 1 <1> 0.0000 7 C 7.1730 -1.0800 0.0000 C.3 1 <1> 0.0000 8 C 8.0390 -0.5800 0.0000 C.3 1 <1> 0.0000 9 N 5.9130 -2.3400 0.0000 N.2 1 <1> 0.0000 10 C 4.9340 -2.5480 0.0000 C.2 1 <1> 0.0000 11 N 4.2650 -1.8040 0.0000 N.pl3 1 <1> 0.0000 12 N 4.6250 -3.4980 0.0000 N.pl3 1 <1> 0.0000 13 N 7.1730 -0.0800 0.0000 N.3 1 <1> 0.0000 14 N 4.9340 1.3880 0.0000 N.am 1 <1> 0.0000 15 C 4.6250 2.3400 0.0000 C.2 1 <1> 0.0000 16 C 3.6470 2.5480 0.0000 C.3 1 <1> 0.0000 17 C 2.9780 1.8040 0.0000 C.3 1 <1> 0.0000 18 C 3.2870 0.8530 0.0000 C.3 1 <1> 0.0000 19 C 2.0000 2.0120 0.0000 C.3 1 <1> 0.0000 20 N 3.3380 3.4980 0.0000 N.3 1 <1> 0.0000 21 O 5.2950 3.0830 0.0000 O.2 1 <1> 0.0000 22 O 7.5600 1.7160 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 22 2 4 3 4 1 5 3 14 1 6 4 5 1 7 4 13 1 8 5 6 1 9 6 7 1 10 6 9 1 11 7 8 1 12 7 13 1 13 8 13 1 14 9 10 2 15 10 11 1 16 10 12 1 17 14 15 am 18 15 16 1 19 15 21 2 20 16 17 1 21 16 20 1 22 17 18 1 23 17 19 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE FR 66979 23 26 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.1190 3.1770 0.0000 O.3 1 <1> 0.0000 2 C 4.5970 1.2290 0.0000 C.3 1 <1> 0.0000 3 C 6.3010 0.1840 0.0000 C.3 1 <1> 0.0000 4 C 6.3540 -0.8150 0.0000 C.3 1 <1> 0.0000 5 O 5.5150 -1.3590 0.0000 O.3 1 <1> 0.0000 6 C 5.5670 -2.3580 0.0000 C.2 1 <1> 0.0000 7 N 4.7290 -2.9020 0.0000 N.am 1 <1> 0.0000 8 O 6.4580 -2.8120 0.0000 O.2 1 <1> 0.0000 9 C 7.0780 0.8130 0.0000 C.ar 1 <1> 0.0000 10 C 8.1050 0.6340 0.0000 C.ar 1 <1> 0.0000 11 C 8.7660 1.4390 0.0000 C.ar 1 <1> 0.0000 12 C 8.3930 2.4110 0.0000 C.ar 1 <1> 0.0000 13 C 9.0190 3.1910 0.0000 C.3 1 <1> 0.0000 14 O 10.0080 3.0380 0.0000 O.3 1 <1> 0.0000 15 C 7.3630 2.5660 0.0000 C.ar 1 <1> 0.0000 16 O 8.4520 -0.3030 0.0000 O.3 1 <1> 0.0000 17 C 6.7200 1.7470 0.0000 C.ar 1 <1> 0.0000 18 C 3.0610 -0.0140 0.0000 C.3 1 <1> 0.0000 19 C 2.1480 0.3920 0.0000 C.3 1 <1> 0.0000 20 C 2.2520 1.3870 0.0000 C.3 1 <1> 0.0000 21 N 2.2520 -0.6030 0.0000 N.3 1 <1> 0.0000 22 O 4.3380 0.2630 0.0000 O.3 1 <1> 0.0000 23 N 4.8550 2.1950 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 23 1 3 2 3 1 4 2 18 1 5 2 22 1 6 3 4 1 7 3 9 1 8 4 5 1 9 5 6 1 10 6 7 am 11 6 8 2 12 9 10 ar 13 9 17 ar 14 10 11 ar 15 10 16 1 16 11 12 ar 17 12 13 1 18 12 15 ar 19 13 14 1 20 15 17 ar 21 17 23 1 22 18 19 1 23 18 21 1 24 19 20 1 25 19 21 1 26 20 23 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE lincomycin 27 28 1 0 0 SMALL NO_CHARGES @ATOM 1 S 6.0010 -2.6770 0.0000 S.3 1 <1> 0.0000 2 C 6.8670 -2.1770 0.0000 C.3 1 <1> 0.0000 3 C 5.1350 -2.1770 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 -2.6770 0.0000 C.3 1 <1> 0.0000 5 C 3.4030 -2.1770 0.0000 C.3 1 <1> 0.0000 6 C 3.4030 -1.1770 0.0000 C.3 1 <1> 0.0000 7 C 4.2690 -0.6770 0.0000 C.3 1 <1> 0.0000 8 C 4.2690 0.3230 0.0000 C.3 1 <1> 0.0000 9 C 3.4030 0.8230 0.0000 C.3 1 <1> 0.0000 10 C 2.5370 0.3230 0.0000 C.3 1 <1> 0.0000 11 O 3.4030 1.8230 0.0000 O.3 1 <1> 0.0000 12 N 5.1350 0.8230 0.0000 N.am 1 <1> 0.0000 13 C 5.1350 1.8230 0.0000 C.2 1 <1> 0.0000 14 C 6.0010 2.3230 0.0000 C.3 1 <1> 0.0000 15 C 6.9150 1.9160 0.0000 C.3 1 <1> 0.0000 16 C 7.5840 2.6600 0.0000 C.3 1 <1> 0.0000 17 C 8.5780 2.5550 0.0000 C.3 1 <1> 0.0000 18 C 9.1660 3.3640 0.0000 C.3 1 <1> 0.0000 19 C 10.1600 3.2600 0.0000 C.3 1 <1> 0.0000 20 C 7.0840 3.5260 0.0000 C.3 1 <1> 0.0000 21 N 6.1060 3.3180 0.0000 N.3 1 <1> 0.0000 22 C 5.3620 3.9870 0.0000 C.3 1 <1> 0.0000 23 O 4.2690 2.3230 0.0000 O.2 1 <1> 0.0000 24 O 2.5370 -0.6770 0.0000 O.3 1 <1> 0.0000 25 O 2.5370 -2.6770 0.0000 O.3 1 <1> 0.0000 26 O 4.2690 -3.6770 0.0000 O.3 1 <1> 0.0000 27 O 5.1350 -1.1770 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 27 1 5 4 5 1 6 4 26 1 7 5 6 1 8 5 25 1 9 6 7 1 10 6 24 1 11 7 8 1 12 7 27 1 13 8 9 1 14 8 12 1 15 9 10 1 16 9 11 1 17 12 13 am 18 13 14 1 19 13 23 2 20 14 15 1 21 14 21 1 22 15 16 1 23 16 17 1 24 16 20 1 25 17 18 1 26 18 19 1 27 20 21 1 28 21 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Nicotianamine 21 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.4480 -5.1160 0.0000 O.3 1 <1> 0.0000 2 C 3.7070 -4.1500 0.0000 C.2 1 <1> 0.0000 3 C 3.0000 -3.4430 0.0000 C.3 1 <1> 0.0000 4 C 2.0000 -3.4430 0.0000 C.3 1 <1> 0.0000 5 C 2.0000 -2.4430 0.0000 C.3 1 <1> 0.0000 6 N 3.0000 -2.4430 0.0000 N.3 1 <1> 0.0000 7 C 3.7070 -1.7360 0.0000 C.3 1 <1> 0.0000 8 C 3.4480 -0.7700 0.0000 C.3 1 <1> 0.0000 9 C 4.1550 -0.0630 0.0000 C.3 1 <1> 0.0000 10 C 5.1210 -0.3220 0.0000 C.2 1 <1> 0.0000 11 O 5.3800 -1.2880 0.0000 O.2 1 <1> 0.0000 12 O 5.8280 0.3850 0.0000 O.3 1 <1> 0.0000 13 N 3.8970 0.9030 0.0000 N.3 1 <1> 0.0000 14 C 4.6040 1.6100 0.0000 C.3 1 <1> 0.0000 15 C 4.3450 2.5760 0.0000 C.3 1 <1> 0.0000 16 C 5.0520 3.2830 0.0000 C.3 1 <1> 0.0000 17 C 4.7930 4.2490 0.0000 C.2 1 <1> 0.0000 18 O 3.8270 4.5080 0.0000 O.2 1 <1> 0.0000 19 O 5.5000 4.9560 0.0000 O.3 1 <1> 0.0000 20 N 6.0180 3.0240 0.0000 N.3 1 <1> 0.0000 21 O 4.6730 -3.8920 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 21 2 4 3 4 1 5 3 6 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 9 13 1 13 10 11 2 14 10 12 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 16 20 1 20 17 18 2 21 17 19 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Lincomycin B 26 27 1 0 0 SMALL NO_CHARGES @ATOM 1 S 6.0010 -2.6770 0.0000 S.3 1 <1> 0.0000 2 C 6.8670 -2.1770 0.0000 C.3 1 <1> 0.0000 3 C 5.1350 -2.1770 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 -2.6770 0.0000 C.3 1 <1> 0.0000 5 C 3.4030 -2.1770 0.0000 C.3 1 <1> 0.0000 6 C 3.4030 -1.1770 0.0000 C.3 1 <1> 0.0000 7 C 4.2690 -0.6770 0.0000 C.3 1 <1> 0.0000 8 C 4.2690 0.3230 0.0000 C.3 1 <1> 0.0000 9 C 3.4030 0.8230 0.0000 C.3 1 <1> 0.0000 10 C 2.5370 0.3230 0.0000 C.3 1 <1> 0.0000 11 O 3.4030 1.8230 0.0000 O.3 1 <1> 0.0000 12 N 5.1350 0.8230 0.0000 N.am 1 <1> 0.0000 13 C 5.1350 1.8230 0.0000 C.2 1 <1> 0.0000 14 C 6.0010 2.3230 0.0000 C.3 1 <1> 0.0000 15 C 6.9150 1.9160 0.0000 C.3 1 <1> 0.0000 16 C 7.5840 2.6600 0.0000 C.3 1 <1> 0.0000 17 C 8.5780 2.5550 0.0000 C.3 1 <1> 0.0000 18 C 9.1660 3.3640 0.0000 C.3 1 <1> 0.0000 19 C 7.0840 3.5260 0.0000 C.3 1 <1> 0.0000 20 N 6.1060 3.3180 0.0000 N.3 1 <1> 0.0000 21 C 5.3620 3.9870 0.0000 C.3 1 <1> 0.0000 22 O 4.2690 2.3230 0.0000 O.2 1 <1> 0.0000 23 O 2.5370 -0.6770 0.0000 O.3 1 <1> 0.0000 24 O 2.5370 -2.6770 0.0000 O.3 1 <1> 0.0000 25 O 4.2690 -3.6770 0.0000 O.3 1 <1> 0.0000 26 O 5.1350 -1.1770 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 26 1 5 4 5 1 6 4 25 1 7 5 6 1 8 5 24 1 9 6 7 1 10 6 23 1 11 7 8 1 12 7 26 1 13 8 9 1 14 8 12 1 15 9 10 1 16 9 11 1 17 12 13 am 18 13 14 1 19 13 22 2 20 14 15 1 21 14 20 1 22 15 16 1 23 16 17 1 24 16 19 1 25 17 18 1 26 19 20 1 27 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Sparfosic acid 16 15 1 0 0 SMALL NO_CHARGES @ATOM 1 P 7.7330 0.6550 0.0000 P.3 1 <1> 0.0000 2 C 6.8670 1.1550 0.0000 C.3 1 <1> 0.0000 3 C 6.0010 0.6550 0.0000 C.2 1 <1> 0.0000 4 N 5.1350 1.1550 0.0000 N.am 1 <1> 0.0000 5 C 4.2690 0.6550 0.0000 C.3 1 <1> 0.0000 6 C 3.4030 1.1550 0.0000 C.2 1 <1> 0.0000 7 O 3.4030 2.1550 0.0000 O.2 1 <1> 0.0000 8 O 2.5370 0.6550 0.0000 O.3 1 <1> 0.0000 9 C 4.2690 -0.3450 0.0000 C.3 1 <1> 0.0000 10 C 3.4030 -0.8450 0.0000 C.2 1 <1> 0.0000 11 O 2.5370 -0.3450 0.0000 O.2 1 <1> 0.0000 12 O 3.4030 -1.8450 0.0000 O.3 1 <1> 0.0000 13 O 6.0010 -0.3450 0.0000 O.2 1 <1> 0.0000 14 O 7.2330 -0.2110 0.0000 O.2 1 <1> 0.0000 15 O 8.2330 1.5210 0.0000 O.3 1 <1> 0.0000 16 O 8.5990 0.1550 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 14 2 3 1 15 1 4 1 16 1 5 2 3 1 6 3 4 am 7 3 13 2 8 4 5 1 9 5 6 1 10 5 9 1 11 6 7 2 12 6 8 1 13 9 10 1 14 10 11 2 15 10 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Cervicarcin 28 32 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.3100 0.3000 0.0000 O.3 1 <1> 0.0000 2 C 4.3110 1.3000 0.0000 C.3 1 <1> 0.0000 3 C 4.3110 2.3000 0.0000 C.2 1 <1> 0.0000 4 C 5.1770 2.8000 0.0000 C.ar 1 <1> 0.0000 5 C 5.1610 3.8420 0.0000 C.ar 1 <1> 0.0000 6 C 6.0590 4.3690 0.0000 C.ar 1 <1> 0.0000 7 C 6.9610 3.8480 0.0000 C.ar 1 <1> 0.0000 8 C 6.9530 2.8070 0.0000 C.ar 1 <1> 0.0000 9 O 7.8130 2.2970 0.0000 O.3 1 <1> 0.0000 10 C 6.0430 2.3000 0.0000 C.ar 1 <1> 0.0000 11 C 6.0430 1.3000 0.0000 C.3 1 <1> 0.0000 12 O 6.9090 0.8000 0.0000 O.3 1 <1> 0.0000 13 O 3.4450 2.8000 0.0000 O.2 1 <1> 0.0000 14 C 3.4010 0.7930 0.0000 C.3 1 <1> 0.0000 15 C 3.3930 -0.2480 0.0000 C.3 1 <1> 0.0000 16 C 2.5250 -0.7450 0.0000 C.3 1 <1> 0.0000 17 C 4.2950 -0.7690 0.0000 C.3 1 <1> 0.0000 18 C 3.7980 -1.6370 0.0000 C.2 1 <1> 0.0000 19 C 4.3010 -2.5010 0.0000 C.3 1 <1> 0.0000 20 C 4.3050 -3.5010 0.0000 C.3 1 <1> 0.0000 21 C 3.8090 -4.3690 0.0000 C.3 1 <1> 0.0000 22 O 5.1690 -2.9980 0.0000 O.3 1 <1> 0.0000 23 O 2.7980 -1.6410 0.0000 O.2 1 <1> 0.0000 24 C 5.1930 -0.2420 0.0000 C.3 1 <1> 0.0000 25 O 6.0640 -0.7320 0.0000 O.3 1 <1> 0.0000 26 O 4.7980 -1.6330 0.0000 O.3 1 <1> 0.0000 27 O 2.5400 1.3030 0.0000 O.3 1 <1> 0.0000 28 C 5.1770 0.8000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 28 1 3 2 3 1 4 2 14 1 5 2 28 1 6 3 4 1 7 3 13 2 8 4 5 ar 9 4 10 ar 10 5 6 ar 11 6 7 ar 12 7 8 ar 13 8 9 1 14 8 10 ar 15 10 11 1 16 11 12 1 17 11 28 1 18 14 15 1 19 14 27 1 20 15 16 1 21 15 17 1 22 17 18 1 23 17 24 1 24 17 26 1 25 18 19 1 26 18 23 2 27 19 20 1 28 19 22 1 29 20 21 1 30 20 22 1 31 24 25 1 32 24 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Spenolimycin 24 26 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3980 0.8970 0.0000 O.3 1 <1> 0.0000 2 C 7.2640 0.3970 0.0000 C.3 1 <1> 0.0000 3 C 8.1580 0.9320 0.0000 C.2 1 <1> 0.0000 4 C 9.0640 0.4180 0.0000 C.2 1 <1> 0.0000 5 C 9.0640 -0.6240 0.0000 C.3 1 <1> 0.0000 6 C 9.9280 -1.1270 0.0000 C.3 1 <1> 0.0000 7 O 8.1580 -1.1380 0.0000 O.3 1 <1> 0.0000 8 O 8.1460 1.9320 0.0000 O.3 1 <1> 0.0000 9 C 9.0070 2.4420 0.0000 C.3 1 <1> 0.0000 10 C 7.2640 -0.6030 0.0000 C.3 1 <1> 0.0000 11 O 6.3980 -1.1030 0.0000 O.3 1 <1> 0.0000 12 C 5.5320 -0.6030 0.0000 C.3 1 <1> 0.0000 13 C 4.6380 -1.1380 0.0000 C.3 1 <1> 0.0000 14 C 3.7320 -0.6240 0.0000 C.3 1 <1> 0.0000 15 C 3.7320 0.4180 0.0000 C.3 1 <1> 0.0000 16 C 4.6380 0.9320 0.0000 C.3 1 <1> 0.0000 17 N 4.6500 1.9320 0.0000 N.3 1 <1> 0.0000 18 C 3.7900 2.4420 0.0000 C.3 1 <1> 0.0000 19 O 2.8680 0.9210 0.0000 O.3 1 <1> 0.0000 20 N 2.8680 -1.1270 0.0000 N.3 1 <1> 0.0000 21 C 2.0000 -0.6310 0.0000 C.3 1 <1> 0.0000 22 O 4.6500 -2.1380 0.0000 O.3 1 <1> 0.0000 23 O 7.2640 1.3970 0.0000 O.3 1 <1> 0.0000 24 C 5.5320 0.3970 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 24 1 3 2 3 1 4 2 10 1 5 2 23 1 6 3 4 2 7 3 8 1 8 4 5 1 9 5 6 1 10 5 7 1 11 7 10 1 12 8 9 1 13 10 11 1 14 11 12 1 15 12 13 1 16 12 24 1 17 13 14 1 18 13 22 1 19 14 15 1 20 14 20 1 21 15 16 1 22 15 19 1 23 16 17 1 24 16 24 1 25 17 18 1 26 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE malayamycin 24 26 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 6 N 0.0000 0.0000 0.0000 N.am 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 8 N 0.0000 0.0000 0.0000 N.am 1 <1> 0.0000 9 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 11 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 13 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 15 N 0.0000 0.0000 0.0000 N.am 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 17 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 18 N 0.0000 0.0000 0.0000 N.am 1 <1> 0.0000 19 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 20 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 21 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 22 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 23 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 24 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 14 1 3 1 24 1 4 2 3 1 5 3 4 1 6 3 12 1 7 4 5 2 8 4 10 1 9 5 6 1 10 6 7 am 11 7 8 am 12 7 9 2 13 8 10 am 14 10 11 2 15 12 13 1 16 12 24 1 17 14 15 1 18 14 19 1 19 15 16 am 20 16 17 2 21 16 18 am 22 19 20 1 23 19 22 1 24 20 21 1 25 22 23 1 26 23 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Spectinomycin 23 25 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3980 0.8970 0.0000 O.3 1 <1> 0.0000 2 C 7.2640 0.3970 0.0000 C.3 1 <1> 0.0000 3 C 8.1580 0.9320 0.0000 C.2 1 <1> 0.0000 4 C 9.0640 0.4180 0.0000 C.3 1 <1> 0.0000 5 C 9.0640 -0.6240 0.0000 C.3 1 <1> 0.0000 6 C 9.9280 -1.1270 0.0000 C.3 1 <1> 0.0000 7 O 8.1580 -1.1380 0.0000 O.3 1 <1> 0.0000 8 O 8.1460 1.9320 0.0000 O.2 1 <1> 0.0000 9 C 7.2640 -0.6030 0.0000 C.3 1 <1> 0.0000 10 O 6.3980 -1.1030 0.0000 O.3 1 <1> 0.0000 11 C 5.5320 -0.6030 0.0000 C.3 1 <1> 0.0000 12 C 4.6380 -1.1380 0.0000 C.3 1 <1> 0.0000 13 C 3.7320 -0.6240 0.0000 C.3 1 <1> 0.0000 14 C 3.7320 0.4180 0.0000 C.3 1 <1> 0.0000 15 C 4.6380 0.9320 0.0000 C.3 1 <1> 0.0000 16 N 4.6500 1.9320 0.0000 N.3 1 <1> 0.0000 17 C 3.7900 2.4420 0.0000 C.3 1 <1> 0.0000 18 O 2.8680 0.9210 0.0000 O.3 1 <1> 0.0000 19 N 2.8680 -1.1270 0.0000 N.3 1 <1> 0.0000 20 C 2.0000 -0.6310 0.0000 C.3 1 <1> 0.0000 21 O 4.6500 -2.1380 0.0000 O.3 1 <1> 0.0000 22 O 7.2640 1.3970 0.0000 O.3 1 <1> 0.0000 23 C 5.5320 0.3970 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 23 1 3 2 3 1 4 2 9 1 5 2 22 1 6 3 4 1 7 3 8 2 8 4 5 1 9 5 6 1 10 5 7 1 11 7 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 11 23 1 16 12 13 1 17 12 21 1 18 13 14 1 19 13 19 1 20 14 15 1 21 14 18 1 22 15 16 1 23 15 23 1 24 16 17 1 25 19 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE BE 12406B 33 37 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 -0.5230 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 -1.5230 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 -2.0230 0.0000 C.3 1 <1> 0.0000 4 C 3.4030 -1.5230 0.0000 C.3 1 <1> 0.0000 5 C 3.4030 -0.5230 0.0000 C.3 1 <1> 0.0000 6 O 2.5370 -0.0230 0.0000 O.3 1 <1> 0.0000 7 O 2.5370 -2.0230 0.0000 O.3 1 <1> 0.0000 8 O 4.2690 -3.0230 0.0000 O.3 1 <1> 0.0000 9 O 6.0010 -2.0230 0.0000 O.3 1 <1> 0.0000 10 C 6.8670 -1.5230 0.0000 C.ar 1 <1> 0.0000 11 C 6.8670 -0.5230 0.0000 C.ar 1 <1> 0.0000 12 C 7.7330 -0.0230 0.0000 C.ar 1 <1> 0.0000 13 C 7.7170 1.0190 0.0000 C.ar 1 <1> 0.0000 14 C 6.7650 1.5400 0.0000 C.ar 1 <1> 0.0000 15 C 6.7480 2.6240 0.0000 C.ar 1 <1> 0.0000 16 C 7.6840 3.1740 0.0000 C.ar 1 <1> 0.0000 17 C 7.6800 4.1740 0.0000 C.3 1 <1> 0.0000 18 C 8.6230 2.6320 0.0000 C.ar 1 <1> 0.0000 19 O 5.9090 1.0230 0.0000 O.3 1 <1> 0.0000 20 C 8.6150 1.5470 0.0000 C.ar 1 <1> 0.0000 21 C 9.5170 1.0260 0.0000 C.2 1 <1> 0.0000 22 O 10.3850 1.5220 0.0000 O.2 1 <1> 0.0000 23 O 9.5090 -0.0160 0.0000 O.3 1 <1> 0.0000 24 C 8.5990 -0.5230 0.0000 C.ar 1 <1> 0.0000 25 C 8.5990 -1.5230 0.0000 C.ar 1 <1> 0.0000 26 C 9.5090 -2.0300 0.0000 C.ar 1 <1> 0.0000 27 C 9.5170 -3.0710 0.0000 C.ar 1 <1> 0.0000 28 C 8.6150 -3.5920 0.0000 C.ar 1 <1> 0.0000 29 C 7.7170 -3.0640 0.0000 C.ar 1 <1> 0.0000 30 O 6.8450 -3.5540 0.0000 O.3 1 <1> 0.0000 31 C 7.7330 -2.0230 0.0000 C.ar 1 <1> 0.0000 32 C 4.2690 -0.0230 0.0000 C.3 1 <1> 0.0000 33 C 4.2690 0.9770 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 32 1 3 2 3 1 4 2 9 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 32 1 11 9 10 1 12 10 11 ar 13 10 31 ar 14 11 12 ar 15 12 13 1 16 12 24 ar 17 13 14 ar 18 13 20 ar 19 14 15 ar 20 14 19 1 21 15 16 ar 22 16 17 1 23 16 18 ar 24 18 20 ar 25 20 21 1 26 21 22 2 27 21 23 1 28 23 24 1 29 24 25 ar 30 25 26 ar 31 25 31 ar 32 26 27 ar 33 27 28 ar 34 28 29 ar 35 29 30 1 36 29 31 ar 37 32 33 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 7,4'-dihydroxyisoflavone 3'-O-alpha-L-rhamnopyranoside 30 33 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.4660 1.1250 0.0000 C.3 1 <1> 0.0000 2 C -0.5000 0.8660 0.0000 C.3 1 <1> 0.0000 3 O -1.5000 0.8660 0.0000 O.3 1 <1> 0.0000 4 C -2.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C -1.5000 -0.8660 0.0000 C.3 1 <1> 0.0000 6 C -0.5000 -0.8660 0.0000 C.3 1 <1> 0.0000 7 O -0.5000 -1.8660 0.0000 O.3 1 <1> 0.0000 8 O -2.3660 -1.3660 0.0000 O.3 1 <1> 0.0000 9 O -2.8660 0.5000 0.0000 O.3 1 <1> 0.0000 10 C -3.7320 0.0000 0.0000 C.ar 1 <1> 0.0000 11 C -4.5980 0.5000 0.0000 C.ar 1 <1> 0.0000 12 C -5.4640 0.0000 0.0000 C.ar 1 <1> 0.0000 13 C -6.3300 0.5000 0.0000 C.2 1 <1> 0.0000 14 C -6.3300 1.5000 0.0000 C.2 1 <1> 0.0000 15 O -7.1960 2.0000 0.0000 O.3 1 <1> 0.0000 16 C -8.0620 1.5000 0.0000 C.ar 1 <1> 0.0000 17 C -8.0620 0.5000 0.0000 C.ar 1 <1> 0.0000 18 C -8.9280 0.0000 0.0000 C.ar 1 <1> 0.0000 19 C -9.7940 0.5000 0.0000 C.ar 1 <1> 0.0000 20 C -9.7940 1.5000 0.0000 C.ar 1 <1> 0.0000 21 O -10.6600 2.0000 0.0000 O.3 1 <1> 0.0000 22 C -8.9280 2.0000 0.0000 C.ar 1 <1> 0.0000 23 C -7.1960 0.0000 0.0000 C.2 1 <1> 0.0000 24 O -7.1960 -1.0000 0.0000 O.2 1 <1> 0.0000 25 C -5.4640 -1.0000 0.0000 C.ar 1 <1> 0.0000 26 C -4.5980 -1.5000 0.0000 C.ar 1 <1> 0.0000 27 C -3.7320 -1.0000 0.0000 C.ar 1 <1> 0.0000 28 O -2.8660 -1.5000 0.0000 O.3 1 <1> 0.0000 29 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 30 O 0.8660 -0.5000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 29 1 4 3 4 1 5 4 5 1 6 4 9 1 7 5 6 1 8 5 8 1 9 6 7 1 10 6 29 1 11 9 10 1 12 10 11 ar 13 10 27 ar 14 11 12 ar 15 12 13 1 16 12 25 ar 17 13 14 2 18 13 23 1 19 14 15 1 20 15 16 1 21 16 17 ar 22 16 22 ar 23 17 18 ar 24 17 23 1 25 18 19 ar 26 19 20 ar 27 20 21 1 28 20 22 ar 29 23 24 2 30 25 26 ar 31 26 27 ar 32 27 28 1 33 29 30 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 12-Dehydrotetracycline 32 35 1 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 6 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 13 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 15 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 18 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 19 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 20 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 21 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 22 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 23 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 24 N 0.0000 0.0000 0.0000 N.pl3 1 <1> 0.0000 25 O 0.0000 0.0000 0.0000 O.3 1 <1> -1.0000 26 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 27 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 28 N 0.0000 0.0000 0.0000 N.4 1 <1> 1.0000 29 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 30 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 31 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 32 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 8 1 4 2 32 1 5 3 4 2 6 3 18 1 7 4 5 1 8 4 14 1 9 5 6 2 10 5 7 1 11 7 8 ar 12 7 12 ar 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 12 13 1 18 14 15 2 19 14 16 1 20 16 17 1 21 16 26 1 22 16 31 1 23 17 18 1 24 17 19 1 25 19 20 1 26 19 28 1 27 20 21 2 28 20 22 1 29 22 23 2 30 22 26 1 31 23 24 1 32 23 25 1 33 26 27 2 34 28 29 1 35 28 30 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Nagstatine 21 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 1.1900 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 0.6900 0.0000 C.3 1 <1> 0.0000 3 C 3.4030 -0.3100 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 -0.8100 0.0000 C.3 1 <1> 0.0000 5 C 5.1350 -0.3100 0.0000 C.2 1 <1> 0.0000 6 N 6.0810 -0.6150 0.0000 N.2 1 <1> 0.0000 7 C 6.6650 0.1900 0.0000 C.2 1 <1> 0.0000 8 C 6.0810 0.9950 0.0000 C.2 1 <1> 0.0000 9 C 6.3920 1.9450 0.0000 C.3 1 <1> 0.0000 10 C 7.3700 2.1520 0.0000 C.2 1 <1> 0.0000 11 O 8.0380 1.4070 0.0000 O.2 1 <1> 0.0000 12 O 7.6810 3.1020 0.0000 O.3 1 <1> 0.0000 13 N 5.1350 0.6900 0.0000 N.pl3 1 <1> 0.0000 14 N 4.2690 -1.8100 0.0000 N.am 1 <1> 0.0000 15 C 3.4030 -2.3100 0.0000 C.2 1 <1> 0.0000 16 C 3.4030 -3.3100 0.0000 C.3 1 <1> 0.0000 17 O 2.5370 -1.8100 0.0000 O.2 1 <1> 0.0000 18 O 2.5370 -0.8100 0.0000 O.3 1 <1> 0.0000 19 C 4.2690 1.1900 0.0000 C.3 1 <1> 0.0000 20 C 4.2690 2.1900 0.0000 C.3 1 <1> 0.0000 21 O 3.4030 2.6900 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 19 1 4 3 4 1 5 3 18 1 6 4 5 1 7 4 14 1 8 5 6 2 9 5 13 1 10 6 7 1 11 7 8 2 12 8 9 1 13 8 13 1 14 9 10 1 15 10 11 2 16 10 12 1 17 13 19 1 18 14 15 am 19 15 16 1 20 15 17 2 21 19 20 1 22 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE vitamin B2 27 29 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7980 -0.0430 0.0000 O.3 1 <1> 0.0000 2 O 5.5300 1.9570 0.0000 O.3 1 <1> 0.0000 3 O 2.9320 1.4570 0.0000 O.3 1 <1> 0.0000 4 O 2.9320 3.4570 0.0000 O.3 1 <1> 0.0000 5 O 7.2780 -4.0770 0.0000 O.2 1 <1> 0.0000 6 O 9.0600 -1.0190 0.0000 O.2 1 <1> 0.0000 7 N 5.5300 -1.0430 0.0000 N.pl3 1 <1> 0.0000 8 N 5.5300 -3.0430 0.0000 N.2 1 <1> 0.0000 9 N 7.2900 -1.0080 0.0000 N.2 1 <1> 0.0000 10 N 8.1960 -2.5640 0.0000 N.am 1 <1> 0.0000 11 C 4.6640 0.4570 0.0000 C.3 1 <1> 0.0000 12 C 5.5300 -0.0430 0.0000 C.3 1 <1> 0.0000 13 C 4.6640 1.4570 0.0000 C.3 1 <1> 0.0000 14 C 3.7980 1.9570 0.0000 C.3 1 <1> 0.0000 15 C 4.6640 -1.5430 0.0000 C.ar 1 <1> 0.0000 16 C 6.3960 -1.5430 0.0000 C.2 1 <1> 0.0000 17 C 4.6640 -2.5430 0.0000 C.ar 1 <1> 0.0000 18 C 3.7700 -1.0080 0.0000 C.ar 1 <1> 0.0000 19 C 6.3960 -2.5430 0.0000 C.2 1 <1> 0.0000 20 C 3.7980 2.9570 0.0000 C.3 1 <1> 0.0000 21 C 2.8640 -1.5220 0.0000 C.ar 1 <1> 0.0000 22 C 3.7700 -3.0770 0.0000 C.ar 1 <1> 0.0000 23 C 2.8640 -2.5640 0.0000 C.ar 1 <1> 0.0000 24 C 7.2900 -3.0770 0.0000 C.2 1 <1> 0.0000 25 C 2.0000 -1.0190 0.0000 C.3 1 <1> 0.0000 26 C 2.0000 -3.0670 0.0000 C.3 1 <1> 0.0000 27 C 8.1960 -1.5220 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 11 1 2 2 13 1 3 3 14 1 4 4 20 1 5 5 24 2 6 6 27 2 7 7 12 1 8 7 15 1 9 7 16 1 10 8 17 1 11 8 19 2 12 9 16 2 13 9 27 1 14 10 24 am 15 10 27 am 16 11 12 1 17 11 13 1 18 13 14 1 19 14 20 1 20 15 17 ar 21 15 18 ar 22 16 19 1 23 17 22 ar 24 18 21 ar 25 19 24 1 26 21 23 ar 27 21 25 1 28 22 23 ar 29 23 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE coformycin 20 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.8480 0.9990 0.0000 O.3 1 <1> 0.0000 2 C 5.4340 1.8100 0.0000 C.3 1 <1> 0.0000 3 C 5.1210 2.7600 0.0000 C.3 1 <1> 0.0000 4 O 5.7880 3.5060 0.0000 O.3 1 <1> 0.0000 5 C 6.3860 1.5040 0.0000 C.3 1 <1> 0.0000 6 C 6.3890 0.5040 0.0000 C.3 1 <1> 0.0000 7 O 7.2000 -0.0810 0.0000 O.3 1 <1> 0.0000 8 O 7.1930 2.0950 0.0000 O.3 1 <1> 0.0000 9 C 5.4390 0.1920 0.0000 C.3 1 <1> 0.0000 10 N 5.1330 -0.7600 0.0000 N.pl3 1 <1> 0.0000 11 C 5.7200 -1.5620 0.0000 C.2 1 <1> 0.0000 12 N 5.1410 -2.3690 0.0000 N.2 1 <1> 0.0000 13 C 4.1930 -2.0690 0.0000 C.2 1 <1> 0.0000 14 C 3.4140 -2.6970 0.0000 C.3 1 <1> 0.0000 15 C 2.4380 -2.4790 0.0000 C.3 1 <1> 0.0000 16 N 2.0000 -1.5800 0.0000 N.2 1 <1> 0.0000 17 C 2.4290 -0.6770 0.0000 C.2 1 <1> 0.0000 18 N 3.4030 -0.4500 0.0000 N.pl3 1 <1> 0.0000 19 O 3.6420 -3.6710 0.0000 O.3 1 <1> 0.0000 20 C 4.1880 -1.0690 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 5 1 5 3 4 1 6 5 6 1 7 5 8 1 8 6 7 1 9 6 9 1 10 9 10 1 11 10 11 1 12 10 20 1 13 11 12 2 14 12 13 1 15 13 14 1 16 13 20 2 17 14 15 1 18 14 19 1 19 15 16 1 20 16 17 2 21 17 18 1 22 18 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE mayamycin 35 39 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4600 -2.4490 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 -1.4490 0.0000 C.3 1 <1> 0.0000 3 C 6.3320 -0.9530 0.0000 C.ar 1 <1> 0.0000 4 C 6.3400 0.0890 0.0000 C.ar 1 <1> 0.0000 5 C 7.2500 0.5960 0.0000 C.ar 1 <1> 0.0000 6 C 7.2500 1.5960 0.0000 C.2 1 <1> 0.0000 7 C 8.1160 2.0960 0.0000 C.ar 1 <1> 0.0000 8 C 8.1000 3.1370 0.0000 C.ar 1 <1> 0.0000 9 C 8.9980 3.6650 0.0000 C.ar 1 <1> 0.0000 10 C 9.9000 3.1440 0.0000 C.ar 1 <1> 0.0000 11 C 9.8920 2.1030 0.0000 C.ar 1 <1> 0.0000 12 O 7.2280 3.6270 0.0000 O.3 1 <1> 0.0000 13 C 8.9820 1.5960 0.0000 C.ar 1 <1> 0.0000 14 C 8.9820 0.5960 0.0000 C.2 1 <1> 0.0000 15 O 9.8480 0.0960 0.0000 O.2 1 <1> 0.0000 16 O 6.3840 2.0960 0.0000 O.2 1 <1> 0.0000 17 C 8.1160 0.0960 0.0000 C.ar 1 <1> 0.0000 18 C 8.1320 -0.9460 0.0000 C.ar 1 <1> 0.0000 19 C 9.0840 -1.4660 0.0000 C.ar 1 <1> 0.0000 20 C 9.1010 -2.5510 0.0000 C.ar 1 <1> 0.0000 21 C 8.1650 -3.1010 0.0000 C.ar 1 <1> 0.0000 22 C 8.1690 -4.1010 0.0000 C.3 1 <1> 0.0000 23 C 7.2260 -2.5580 0.0000 C.ar 1 <1> 0.0000 24 O 9.9400 -0.9500 0.0000 O.3 1 <1> 0.0000 25 O 5.4800 0.5990 0.0000 O.3 1 <1> 0.0000 26 C 7.2340 -1.4740 0.0000 C.ar 1 <1> 0.0000 27 C 4.6000 -0.9460 0.0000 C.3 1 <1> 0.0000 28 C 3.7320 -1.4430 0.0000 C.3 1 <1> 0.0000 29 C 3.7280 -2.4430 0.0000 C.3 1 <1> 0.0000 30 C 2.8600 -2.9390 0.0000 C.3 1 <1> 0.0000 31 O 2.8560 -3.9390 0.0000 O.3 1 <1> 0.0000 32 N 2.8680 -0.9390 0.0000 N.3 1 <1> 0.0000 33 C 2.0000 -1.4360 0.0000 C.3 1 <1> 0.0000 34 C 4.5920 -2.9460 0.0000 C.3 1 <1> 0.0000 35 C 4.5880 -3.9460 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 34 1 3 2 3 1 4 2 27 1 5 3 4 ar 6 3 26 ar 7 4 5 ar 8 4 25 1 9 5 6 1 10 5 17 ar 11 6 7 1 12 6 16 2 13 7 8 ar 14 7 13 ar 15 8 9 ar 16 8 12 1 17 9 10 ar 18 10 11 ar 19 11 13 ar 20 13 14 1 21 14 15 2 22 14 17 1 23 17 18 ar 24 18 19 ar 25 18 26 ar 26 19 20 ar 27 19 24 1 28 20 21 ar 29 21 22 1 30 21 23 ar 31 23 26 ar 32 27 28 1 33 28 29 1 34 28 32 1 35 29 30 1 36 29 34 1 37 30 31 1 38 32 33 1 39 34 35 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Eriamycin 37 42 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8720 0.3470 0.0000 O.3 1 <1> 0.0000 2 C 2.0000 -0.1430 0.0000 C.3 1 <1> 0.0000 3 C 3.7320 -0.1630 0.0000 C.3 1 <1> 0.0000 4 C 4.6420 0.3440 0.0000 C.ar 1 <1> 0.0000 5 C 4.6420 1.3440 0.0000 C.ar 1 <1> 0.0000 6 C 5.5080 1.8440 0.0000 C.ar 1 <1> 0.0000 7 C 5.4920 2.8860 0.0000 C.2 1 <1> 0.0000 8 C 6.3900 3.4130 0.0000 C.ar 1 <1> 0.0000 9 C 6.3730 4.4980 0.0000 C.ar 1 <1> 0.0000 10 C 7.3090 5.0480 0.0000 C.ar 1 <1> 0.0000 11 C 7.3050 6.0480 0.0000 C.3 1 <1> 0.0000 12 C 8.2480 4.5050 0.0000 C.ar 1 <1> 0.0000 13 C 8.2400 3.4200 0.0000 C.ar 1 <1> 0.0000 14 O 5.5020 4.9880 0.0000 O.3 1 <1> 0.0000 15 C 7.2920 2.8920 0.0000 C.ar 1 <1> 0.0000 16 C 7.2840 1.8510 0.0000 C.2 1 <1> 0.0000 17 O 8.1440 1.3410 0.0000 O.2 1 <1> 0.0000 18 O 4.6200 3.3760 0.0000 O.2 1 <1> 0.0000 19 C 6.3740 1.3440 0.0000 C.ar 1 <1> 0.0000 20 C 6.3740 0.3440 0.0000 C.ar 1 <1> 0.0000 21 O 7.2400 -0.1560 0.0000 O.3 1 <1> 0.0000 22 C 5.5080 -0.1560 0.0000 C.ar 1 <1> 0.0000 23 C 5.5240 -1.1980 0.0000 C.ar 1 <1> 0.0000 24 C 6.4760 -1.7180 0.0000 C.ar 1 <1> 0.0000 25 C 6.4930 -2.8030 0.0000 C.ar 1 <1> 0.0000 26 C 7.4840 -3.3450 0.0000 C.2 1 <1> 0.0000 27 N 7.5020 -4.4750 0.0000 N.am 1 <1> 0.0000 28 C 6.5270 -5.0480 0.0000 C.2 1 <1> 0.0000 29 C 6.5310 -6.0480 0.0000 C.3 1 <1> 0.0000 30 C 5.5480 -4.4830 0.0000 C.2 1 <1> 0.0000 31 O 8.3400 -2.8290 0.0000 O.2 1 <1> 0.0000 32 C 5.5570 -3.3530 0.0000 C.ar 1 <1> 0.0000 33 C 4.6180 -2.8100 0.0000 C.ar 1 <1> 0.0000 34 O 7.3320 -1.2020 0.0000 O.3 1 <1> 0.0000 35 C 4.6260 -1.7250 0.0000 C.ar 1 <1> 0.0000 36 C 3.7240 -1.2040 0.0000 C.3 1 <1> 0.0000 37 O 2.8560 -1.7010 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 36 1 5 4 5 ar 6 4 22 ar 7 5 6 ar 8 6 7 1 9 6 19 ar 10 7 8 1 11 7 18 2 12 8 9 ar 13 8 15 ar 14 9 10 ar 15 9 14 1 16 10 11 1 17 10 12 ar 18 12 13 ar 19 13 15 ar 20 15 16 1 21 16 17 2 22 16 19 1 23 19 20 ar 24 20 21 1 25 20 22 ar 26 22 23 1 27 23 24 ar 28 23 35 ar 29 24 25 ar 30 24 34 1 31 25 26 1 32 25 32 ar 33 26 27 am 34 26 31 2 35 27 28 1 36 28 29 1 37 28 30 2 38 30 32 1 39 32 33 ar 40 33 35 ar 41 35 36 1 42 36 37 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE platencin A1 32 35 1 0 0 SMALL NO_CHARGES @ATOM 1 C -0.9750 -0.7480 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 -1.0090 0.0000 C.3 1 <1> 0.0000 3 C 0.8740 -1.5140 0.0000 C.3 1 <1> 0.0000 4 C 0.8740 -2.5220 0.0000 C.3 1 <1> 0.0000 5 C 1.7480 -3.0270 0.0000 C.3 1 <1> 0.0000 6 C 2.6210 -2.5220 0.0000 C.3 1 <1> 0.0000 7 C 2.6210 -1.5140 0.0000 C.3 1 <1> 0.0000 8 O 3.6300 -1.5140 0.0000 O.3 1 <1> 0.0000 9 C 1.0460 -2.4670 0.0000 C.2 1 <1> 0.0000 10 C 0.1360 -2.9050 0.0000 C.2 1 <1> 0.0000 11 C 1.0460 -1.5690 0.0000 C.3 1 <1> 0.0000 12 C 1.7480 -1.0090 0.0000 C.3 1 <1> 0.0000 13 C 1.7480 0.0000 0.0000 C.2 1 <1> 0.0000 14 C 0.8740 0.5040 0.0000 C.2 1 <1> 0.0000 15 C 0.1320 -2.0090 0.0000 C.3 1 <1> 0.0000 16 C -0.6690 -2.6240 0.0000 C.3 1 <1> 0.0000 17 C -1.6010 -2.2380 0.0000 C.2 1 <1> 0.0000 18 N -2.4020 -2.8520 0.0000 N.am 1 <1> 0.0000 19 C -3.3340 -2.4660 0.0000 C.ar 1 <1> 0.0000 20 C -4.1340 -3.0800 0.0000 C.ar 1 <1> 0.0000 21 C -5.0660 -2.6940 0.0000 C.ar 1 <1> 0.0000 22 C -5.8670 -3.3080 0.0000 C.2 1 <1> 0.0000 23 O -5.7350 -4.3080 0.0000 O.2 1 <1> 0.0000 24 O -6.7990 -2.9220 0.0000 O.3 1 <1> 0.0000 25 C -5.1980 -1.6930 0.0000 C.ar 1 <1> 0.0000 26 C -4.3980 -1.0790 0.0000 C.ar 1 <1> 0.0000 27 O -4.0020 -4.0800 0.0000 O.3 1 <1> 0.0000 28 C -3.4650 -1.4650 0.0000 C.ar 1 <1> 0.0000 29 O -2.6650 -0.8510 0.0000 O.3 1 <1> 0.0000 30 O -1.7330 -1.2370 0.0000 O.2 1 <1> 0.0000 31 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 32 O -0.8740 0.5040 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 15 1 4 2 31 1 5 3 4 1 6 3 12 1 7 4 5 1 8 5 6 1 9 5 9 1 10 6 7 1 11 7 8 1 12 7 12 1 13 9 10 2 14 9 11 1 15 11 12 1 16 12 13 1 17 13 14 2 18 14 31 1 19 15 16 1 20 16 17 1 21 17 18 am 22 17 30 2 23 18 19 1 24 19 20 ar 25 19 28 ar 26 20 21 ar 27 20 27 1 28 21 22 1 29 21 25 ar 30 22 23 2 31 22 24 1 32 25 26 ar 33 26 28 ar 34 28 29 1 35 31 32 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Tetracenomycin D3 28 31 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.8170 1.8590 0.0000 O.3 1 <1> 0.0000 2 C 7.8280 0.8590 0.0000 C.ar 1 <1> 0.0000 3 C 6.9340 0.3250 0.0000 C.ar 1 <1> 0.0000 4 C 6.0680 0.8250 0.0000 C.2 1 <1> 0.0000 5 C 5.2020 0.3250 0.0000 C.ar 1 <1> 0.0000 6 C 4.3080 0.8590 0.0000 C.ar 1 <1> 0.0000 7 C 3.4020 0.3450 0.0000 C.ar 1 <1> 0.0000 8 C 3.4020 -0.6960 0.0000 C.ar 1 <1> 0.0000 9 C 4.3080 -1.2100 0.0000 C.ar 1 <1> 0.0000 10 O 2.5380 -1.2000 0.0000 O.3 1 <1> 0.0000 11 O 4.3200 1.8590 0.0000 O.3 1 <1> 0.0000 12 C 5.2020 -0.6750 0.0000 C.ar 1 <1> 0.0000 13 C 6.0680 -1.1750 0.0000 C.2 1 <1> 0.0000 14 O 6.0680 -2.1750 0.0000 O.2 1 <1> 0.0000 15 O 6.0680 1.8250 0.0000 O.2 1 <1> 0.0000 16 C 6.9340 -0.6750 0.0000 C.ar 1 <1> 0.0000 17 C 7.8280 -1.2100 0.0000 C.ar 1 <1> 0.0000 18 C 8.7340 -0.6960 0.0000 C.ar 1 <1> 0.0000 19 C 9.6650 -1.2530 0.0000 C.ar 1 <1> 0.0000 20 C 10.6090 -0.7180 0.0000 C.ar 1 <1> 0.0000 21 C 10.6090 0.3670 0.0000 C.ar 1 <1> 0.0000 22 C 11.4730 0.8700 0.0000 C.2 1 <1> 0.0000 23 O 11.4700 1.8700 0.0000 O.2 1 <1> 0.0000 24 O 12.3410 0.3740 0.0000 O.3 1 <1> 0.0000 25 C 9.6650 0.9020 0.0000 C.ar 1 <1> 0.0000 26 C 9.6540 1.9020 0.0000 C.3 1 <1> 0.0000 27 O 11.4730 -1.2210 0.0000 O.3 1 <1> 0.0000 28 C 8.7340 0.3450 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 28 ar 4 3 4 1 5 3 16 ar 6 4 5 1 7 4 15 2 8 5 6 ar 9 5 12 ar 10 6 7 ar 11 6 11 1 12 7 8 ar 13 8 9 ar 14 8 10 1 15 9 12 ar 16 12 13 1 17 13 14 2 18 13 16 1 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 18 28 ar 23 19 20 ar 24 20 21 ar 25 20 27 1 26 21 22 1 27 21 25 ar 28 22 23 2 29 22 24 1 30 25 26 1 31 25 28 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Phebestin 32 33 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.1960 1.2500 0.0000 O.3 1 <1> 0.0000 2 C 6.3300 1.7500 0.0000 C.3 1 <1> 0.0000 3 C 5.4640 1.2500 0.0000 C.2 1 <1> 0.0000 4 N 5.4640 0.2500 0.0000 N.am 1 <1> 0.0000 5 C 4.5980 -0.2500 0.0000 C.3 1 <1> 0.0000 6 C 4.5980 -1.2500 0.0000 C.2 1 <1> 0.0000 7 N 3.7320 -1.7500 0.0000 N.am 1 <1> 0.0000 8 C 3.7320 -2.7500 0.0000 C.3 1 <1> 0.0000 9 C 4.5980 -3.2500 0.0000 C.2 1 <1> 0.0000 10 O 4.5980 -4.2500 0.0000 O.2 1 <1> 0.0000 11 O 5.4640 -2.7500 0.0000 O.3 1 <1> 0.0000 12 C 2.8660 -3.2500 0.0000 C.3 1 <1> 0.0000 13 C 2.8660 -4.2500 0.0000 C.ar 1 <1> 0.0000 14 C 2.0000 -4.7500 0.0000 C.ar 1 <1> 0.0000 15 C 2.0000 -5.7500 0.0000 C.ar 1 <1> 0.0000 16 C 2.8660 -6.2500 0.0000 C.ar 1 <1> 0.0000 17 C 3.7320 -5.7500 0.0000 C.ar 1 <1> 0.0000 18 C 3.7320 -4.7500 0.0000 C.ar 1 <1> 0.0000 19 O 5.4640 -1.7500 0.0000 O.2 1 <1> 0.0000 20 C 3.7320 0.2500 0.0000 C.3 1 <1> 0.0000 21 C 2.8660 -0.2500 0.0000 C.3 1 <1> 0.0000 22 C 3.7320 1.2500 0.0000 C.3 1 <1> 0.0000 23 O 4.5980 1.7500 0.0000 O.2 1 <1> 0.0000 24 C 6.3300 2.7500 0.0000 C.3 1 <1> 0.0000 25 C 7.1960 3.2500 0.0000 C.3 1 <1> 0.0000 26 C 7.1960 4.2500 0.0000 C.ar 1 <1> 0.0000 27 C 8.0620 4.7500 0.0000 C.ar 1 <1> 0.0000 28 C 8.0620 5.7500 0.0000 C.ar 1 <1> 0.0000 29 C 7.1960 6.2500 0.0000 C.ar 1 <1> 0.0000 30 C 6.3300 5.7500 0.0000 C.ar 1 <1> 0.0000 31 C 6.3300 4.7500 0.0000 C.ar 1 <1> 0.0000 32 N 5.4640 3.2500 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 24 1 4 3 4 am 5 3 23 2 6 4 5 1 7 5 6 1 8 5 20 1 9 6 7 am 10 6 19 2 11 7 8 1 12 8 9 1 13 8 12 1 14 9 10 2 15 9 11 1 16 12 13 1 17 13 14 ar 18 13 18 ar 19 14 15 ar 20 15 16 ar 21 16 17 ar 22 17 18 ar 23 20 21 1 24 20 22 1 25 24 25 1 26 24 32 1 27 25 26 1 28 26 27 ar 29 26 31 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Kikumycin A 22 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 10.9700 0.7800 0.0000 O.2 1 <1> 0.0000 2 C 10.5640 -0.1340 0.0000 C.2 1 <1> 0.0000 3 C 11.1510 -0.9430 0.0000 C.3 1 <1> 0.0000 4 C 10.8420 -1.8940 0.0000 C.3 1 <1> 0.0000 5 C 11.6510 -2.4810 0.0000 C.3 1 <1> 0.0000 6 C 12.4600 -1.8940 0.0000 C.2 1 <1> 0.0000 7 N 13.4110 -2.2030 0.0000 N.pl3 1 <1> 0.0000 8 N 12.1510 -0.9430 0.0000 N.2 1 <1> 0.0000 9 N 9.5690 -0.2380 0.0000 N.am 1 <1> 0.0000 10 C 8.9810 0.5710 0.0000 C.2 1 <1> 0.0000 11 C 9.2900 1.5220 0.0000 C.2 1 <1> 0.0000 12 N 8.4810 2.1100 0.0000 N.pl3 1 <1> 0.0000 13 C 7.6720 1.5220 0.0000 C.2 1 <1> 0.0000 14 C 6.7210 1.8310 0.0000 C.2 1 <1> 0.0000 15 N 5.9780 1.1620 0.0000 N.2 1 <1> 0.0000 16 C 5.0270 1.4710 0.0000 C.2 1 <1> 0.0000 17 C 4.2840 0.8020 0.0000 C.2 1 <1> 0.0000 18 C 3.3330 1.1110 0.0000 C.2 1 <1> 0.0000 19 N 3.1250 2.0890 0.0000 N.pl3 1 <1> 0.0000 20 N 2.5900 0.4420 0.0000 N.pl3 1 <1> 0.0000 21 O 6.5130 2.8090 0.0000 O.2 1 <1> 0.0000 22 C 7.9810 0.5710 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 9 am 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 8 2 10 9 10 1 11 10 11 2 12 10 22 1 13 11 12 1 14 12 13 1 15 13 14 1 16 13 22 2 17 14 15 1 18 14 21 2 19 15 16 2 20 16 17 1 21 17 18 2 22 18 19 1 23 18 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Naphthgeranine D 28 31 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.0080 0.1630 0.0000 O.3 1 <1> 0.0000 2 C 3.9180 0.6700 0.0000 C.2 1 <1> 0.0000 3 C 3.9180 1.6700 0.0000 C.2 1 <1> 0.0000 4 C 4.7840 2.1700 0.0000 C.ar 1 <1> 0.0000 5 C 4.7680 3.2110 0.0000 C.ar 1 <1> 0.0000 6 C 5.6660 3.7390 0.0000 C.ar 1 <1> 0.0000 7 C 6.5680 3.2180 0.0000 C.ar 1 <1> 0.0000 8 C 6.5600 2.1770 0.0000 C.ar 1 <1> 0.0000 9 O 7.4360 3.7150 0.0000 O.3 1 <1> 0.0000 10 O 3.8960 3.7010 0.0000 O.3 1 <1> 0.0000 11 C 5.6500 1.6700 0.0000 C.ar 1 <1> 0.0000 12 C 5.6500 0.6700 0.0000 C.2 1 <1> 0.0000 13 O 6.5160 0.1700 0.0000 O.2 1 <1> 0.0000 14 O 3.0520 2.1700 0.0000 O.2 1 <1> 0.0000 15 C 4.7840 0.1700 0.0000 C.2 1 <1> 0.0000 16 C 4.8000 -0.8720 0.0000 C.3 1 <1> 0.0000 17 C 5.7520 -1.3920 0.0000 C.2 1 <1> 0.0000 18 C 5.7690 -2.4770 0.0000 C.2 1 <1> 0.0000 19 C 6.6400 -2.9670 0.0000 C.3 1 <1> 0.0000 20 O 7.5010 -2.4570 0.0000 O.3 1 <1> 0.0000 21 C 4.8330 -3.0270 0.0000 C.3 1 <1> 0.0000 22 C 3.8940 -2.4840 0.0000 C.3 1 <1> 0.0000 23 O 3.0260 -2.9810 0.0000 O.3 1 <1> 0.0000 24 O 4.8370 -4.0270 0.0000 O.3 1 <1> 0.0000 25 C 3.9020 -1.4000 0.0000 C.3 1 <1> 0.0000 26 C 3.0000 -0.8790 0.0000 C.3 1 <1> 0.0000 27 C 2.4970 -1.7430 0.0000 C.3 1 <1> 0.0000 28 C 2.0000 -0.8750 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 26 1 3 2 3 1 4 2 15 2 5 3 4 1 6 3 14 2 7 4 5 ar 8 4 11 ar 9 5 6 ar 10 5 10 1 11 6 7 ar 12 7 8 ar 13 7 9 1 14 8 11 ar 15 11 12 1 16 12 13 2 17 12 15 1 18 15 16 1 19 16 17 1 20 16 25 1 21 17 18 2 22 18 19 1 23 18 21 1 24 19 20 1 25 21 22 1 26 21 24 1 27 22 23 1 28 22 25 1 29 25 26 1 30 26 27 1 31 26 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Oxopropaline A 30 33 1 0 0 SMALL NO_CHARGES @ATOM 1 O 9.5770 0.7550 0.0000 O.3 1 <1> 0.0000 2 C 8.8990 1.4910 0.0000 C.3 1 <1> 0.0000 3 C 9.1970 2.4450 0.0000 C.3 1 <1> 0.0000 4 C 10.1730 2.6640 0.0000 C.3 1 <1> 0.0000 5 C 10.8500 1.9290 0.0000 C.3 1 <1> 0.0000 6 O 11.8260 2.1480 0.0000 O.3 1 <1> 0.0000 7 O 10.4710 3.6190 0.0000 O.3 1 <1> 0.0000 8 O 8.5200 3.1810 0.0000 O.3 1 <1> 0.0000 9 O 7.9240 1.2710 0.0000 O.3 1 <1> 0.0000 10 C 7.6260 0.3170 0.0000 C.3 1 <1> 0.0000 11 C 8.3030 -0.4180 0.0000 C.3 1 <1> 0.0000 12 O 9.2790 -0.1990 0.0000 O.3 1 <1> 0.0000 13 C 6.6500 0.0980 0.0000 C.2 1 <1> 0.0000 14 C 6.3520 -0.8570 0.0000 C.ar 1 <1> 0.0000 15 C 5.3360 -1.0890 0.0000 C.ar 1 <1> 0.0000 16 C 5.0270 -2.0400 0.0000 C.ar 1 <1> 0.0000 17 C 5.7120 -2.8250 0.0000 C.ar 1 <1> 0.0000 18 C 5.3920 -3.7720 0.0000 C.3 1 <1> 0.0000 19 C 6.7330 -2.6160 0.0000 C.ar 1 <1> 0.0000 20 C 4.0270 -2.0400 0.0000 C.ar 1 <1> 0.0000 21 C 3.3420 -2.8250 0.0000 C.ar 1 <1> 0.0000 22 C 2.3220 -2.6160 0.0000 C.ar 1 <1> 0.0000 23 C 2.0000 -1.6260 0.0000 C.ar 1 <1> 0.0000 24 C 2.7030 -0.8570 0.0000 C.ar 1 <1> 0.0000 25 C 3.7180 -1.0890 0.0000 C.ar 1 <1> 0.0000 26 N 4.5270 -0.5010 0.0000 N.pl3 1 <1> 0.0000 27 N 7.0550 -1.6260 0.0000 N.ar 1 <1> 0.0000 28 O 5.9720 0.8330 0.0000 O.2 1 <1> 0.0000 29 C 10.5520 0.9740 0.0000 C.3 1 <1> 0.0000 30 C 11.2300 0.2390 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 29 1 3 2 3 1 4 2 9 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 29 1 11 9 10 1 12 10 11 1 13 10 13 1 14 11 12 1 15 13 14 1 16 13 28 2 17 14 15 ar 18 14 27 ar 19 15 16 ar 20 15 26 1 21 16 17 ar 22 16 20 1 23 17 18 1 24 17 19 ar 25 19 27 ar 26 20 21 ar 27 20 25 ar 28 21 22 ar 29 22 23 ar 30 23 24 ar 31 24 25 ar 32 25 26 1 33 29 30 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Oxopropaline B 30 33 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.5200 2.1840 0.0000 O.3 1 <1> 0.0000 2 C 9.1970 1.4490 0.0000 C.3 1 <1> 0.0000 3 C 10.1730 1.6680 0.0000 C.3 1 <1> 0.0000 4 C 10.4710 2.6230 0.0000 C.3 1 <1> 0.0000 5 C 9.7930 3.3580 0.0000 C.3 1 <1> 0.0000 6 O 10.0910 4.3130 0.0000 O.3 1 <1> 0.0000 7 O 11.4460 2.8420 0.0000 O.3 1 <1> 0.0000 8 O 10.8500 0.9330 0.0000 O.3 1 <1> 0.0000 9 O 8.8990 0.4940 0.0000 O.3 1 <1> 0.0000 10 C 7.9240 0.2750 0.0000 C.3 1 <1> 0.0000 11 C 7.6260 -0.6790 0.0000 C.3 1 <1> 0.0000 12 C 6.6500 -0.8990 0.0000 C.2 1 <1> 0.0000 13 C 6.3520 -1.8530 0.0000 C.ar 1 <1> 0.0000 14 C 5.3360 -2.0850 0.0000 C.ar 1 <1> 0.0000 15 C 5.0270 -3.0360 0.0000 C.ar 1 <1> 0.0000 16 C 5.7120 -3.8210 0.0000 C.ar 1 <1> 0.0000 17 C 5.3920 -4.7690 0.0000 C.3 1 <1> 0.0000 18 C 6.7330 -3.6120 0.0000 C.ar 1 <1> 0.0000 19 C 4.0270 -3.0360 0.0000 C.ar 1 <1> 0.0000 20 C 3.3420 -3.8210 0.0000 C.ar 1 <1> 0.0000 21 C 2.3220 -3.6120 0.0000 C.ar 1 <1> 0.0000 22 C 2.0000 -2.6220 0.0000 C.ar 1 <1> 0.0000 23 C 2.7030 -1.8530 0.0000 C.ar 1 <1> 0.0000 24 C 3.7180 -2.0850 0.0000 C.ar 1 <1> 0.0000 25 N 4.5270 -1.4980 0.0000 N.pl3 1 <1> 0.0000 26 N 7.0550 -2.6220 0.0000 N.ar 1 <1> 0.0000 27 O 5.9720 -0.1630 0.0000 O.2 1 <1> 0.0000 28 O 8.3030 -1.4150 0.0000 O.3 1 <1> 0.0000 29 C 8.8180 3.1390 0.0000 C.3 1 <1> 0.0000 30 C 8.1400 3.8740 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 29 1 3 2 3 1 4 2 9 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 29 1 11 9 10 1 12 10 11 1 13 11 12 1 14 11 28 1 15 12 13 1 16 12 27 2 17 13 14 ar 18 13 26 ar 19 14 15 ar 20 14 25 1 21 15 16 ar 22 15 19 1 23 16 17 1 24 16 18 ar 25 18 26 ar 26 19 20 ar 27 19 24 ar 28 20 21 ar 29 21 22 ar 30 22 23 ar 31 23 24 ar 32 24 25 1 33 29 30 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Sannamycin B 23 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.1960 0.9400 0.0000 O.3 1 <1> 0.0000 2 C 6.3300 1.4400 0.0000 C.3 1 <1> 0.0000 3 C 6.3300 2.4400 0.0000 C.3 1 <1> 0.0000 4 C 5.4640 2.9400 0.0000 C.3 1 <1> 0.0000 5 C 4.5980 2.4400 0.0000 C.3 1 <1> 0.0000 6 C 4.5980 1.4400 0.0000 C.3 1 <1> 0.0000 7 C 3.7320 0.9400 0.0000 C.3 1 <1> 0.0000 8 N 2.8660 1.4400 0.0000 N.3 1 <1> 0.0000 9 C 2.0000 0.9400 0.0000 C.3 1 <1> 0.0000 10 N 7.1960 2.9400 0.0000 N.3 1 <1> 0.0000 11 O 5.4640 0.9400 0.0000 O.3 1 <1> 0.0000 12 C 7.1960 -0.0600 0.0000 C.3 1 <1> 0.0000 13 C 8.0620 -0.5600 0.0000 C.3 1 <1> 0.0000 14 C 8.0620 -1.5600 0.0000 C.3 1 <1> 0.0000 15 C 7.1960 -2.0600 0.0000 C.3 1 <1> 0.0000 16 C 6.3300 -1.5600 0.0000 C.3 1 <1> 0.0000 17 N 5.4640 -2.0600 0.0000 N.3 1 <1> 0.0000 18 C 5.4640 -3.0600 0.0000 C.3 1 <1> 0.0000 19 O 7.1960 -3.0600 0.0000 O.3 1 <1> 0.0000 20 C 8.0620 -3.5600 0.0000 C.3 1 <1> 0.0000 21 N 8.9280 -0.0600 0.0000 N.3 1 <1> 0.0000 22 C 6.3300 -0.5600 0.0000 C.3 1 <1> 0.0000 23 O 5.4640 -0.0600 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 2 11 1 5 3 4 1 6 3 10 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 11 1 11 7 8 1 12 8 9 1 13 12 13 1 14 12 22 1 15 13 14 1 16 13 21 1 17 14 15 1 18 15 16 1 19 15 19 1 20 16 17 1 21 16 22 1 22 17 18 1 23 19 20 1 24 22 23 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE actinobolin 21 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.4030 1.6350 0.0000 O.3 1 <1> 0.0000 2 C 4.2690 2.1350 0.0000 C.2 1 <1> 0.0000 3 C 5.1350 1.6350 0.0000 C.2 1 <1> 0.0000 4 C 6.0290 2.1690 0.0000 C.2 1 <1> 0.0000 5 C 6.9350 1.6550 0.0000 C.3 1 <1> 0.0000 6 C 6.9350 0.6140 0.0000 C.3 1 <1> 0.0000 7 C 6.0290 0.1000 0.0000 C.3 1 <1> 0.0000 8 O 6.0170 -0.9000 0.0000 O.3 1 <1> 0.0000 9 O 7.7990 0.1100 0.0000 O.3 1 <1> 0.0000 10 O 6.0170 3.1690 0.0000 O.3 1 <1> 0.0000 11 C 5.1350 0.6350 0.0000 C.3 1 <1> 0.0000 12 C 4.2690 0.1350 0.0000 C.3 1 <1> 0.0000 13 N 4.2690 -0.8650 0.0000 N.am 1 <1> 0.0000 14 C 3.4030 -1.3650 0.0000 C.2 1 <1> 0.0000 15 C 3.4030 -2.3650 0.0000 C.3 1 <1> 0.0000 16 C 4.2690 -2.8650 0.0000 C.3 1 <1> 0.0000 17 N 2.5370 -2.8650 0.0000 N.3 1 <1> 0.0000 18 O 2.5370 -0.8650 0.0000 O.2 1 <1> 0.0000 19 O 4.2690 3.1350 0.0000 O.2 1 <1> 0.0000 20 C 3.4030 0.6350 0.0000 C.3 1 <1> 0.0000 21 C 2.5370 0.1350 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 20 1 3 2 3 1 4 2 19 2 5 3 4 2 6 3 11 1 7 4 5 1 8 4 10 1 9 5 6 1 10 6 7 1 11 6 9 1 12 7 8 1 13 7 11 1 14 11 12 1 15 12 13 1 16 12 20 1 17 13 14 am 18 14 15 1 19 14 18 2 20 15 16 1 21 15 17 1 22 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CHEMBL78628 17 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 -0.9050 0.0000 O.3 1 <1> 0.0000 2 C 4.2690 0.0950 0.0000 C.3 1 <1> 0.0000 3 C 3.4030 0.5950 0.0000 C.3 1 <1> 0.0000 4 N 2.5370 0.0950 0.0000 N.3 1 <1> 0.0000 5 C 5.1350 0.5950 0.0000 C.3 1 <1> 0.0000 6 C 6.0010 0.0950 0.0000 C.3 1 <1> 0.0000 7 C 6.8670 0.5950 0.0000 C.3 1 <1> 0.0000 8 C 7.7330 0.0950 0.0000 C.2 1 <1> 0.0000 9 N 8.5990 0.5950 0.0000 N.am 1 <1> 0.0000 10 N 9.4650 0.0950 0.0000 N.3 1 <1> 0.0000 11 C 9.4650 -0.9050 0.0000 C.3 1 <1> 0.0000 12 C 10.3310 0.5950 0.0000 C.3 1 <1> 0.0000 13 C 11.1970 0.0950 0.0000 C.2 1 <1> 0.0000 14 O 11.1970 -0.9050 0.0000 O.2 1 <1> 0.0000 15 O 12.0630 0.5950 0.0000 O.3 1 <1> 0.0000 16 O 7.7330 -0.9050 0.0000 O.2 1 <1> 0.0000 17 N 6.0010 -0.9050 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 3 4 1 5 5 6 1 6 6 7 1 7 6 17 1 8 7 8 1 9 8 9 am 10 8 16 2 11 9 10 1 12 10 11 1 13 10 12 1 14 12 13 1 15 13 14 2 16 13 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Formycin 19 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.4030 1.1580 0.0000 O.3 1 <1> 0.0000 2 C 4.9920 1.9660 0.0000 C.3 1 <1> 0.0000 3 C 4.6840 2.9180 0.0000 C.3 1 <1> 0.0000 4 O 3.7070 3.1270 0.0000 O.3 1 <1> 0.0000 5 C 5.9420 1.6550 0.0000 C.3 1 <1> 0.0000 6 C 5.9400 0.6550 0.0000 C.3 1 <1> 0.0000 7 O 6.7480 0.0660 0.0000 O.3 1 <1> 0.0000 8 O 6.7520 2.2420 0.0000 O.3 1 <1> 0.0000 9 C 4.9890 0.3480 0.0000 C.3 1 <1> 0.0000 10 C 4.6780 -0.6020 0.0000 C.2 1 <1> 0.0000 11 C 3.7320 -0.9070 0.0000 C.ar 1 <1> 0.0000 12 C 3.7320 -1.9070 0.0000 C.ar 1 <1> 0.0000 13 C 2.8660 -2.4070 0.0000 C.ar 1 <1> 0.0000 14 N 2.8660 -3.4070 0.0000 N.pl3 1 <1> 0.0000 15 N 2.0000 -1.9070 0.0000 N.ar 1 <1> 0.0000 16 C 2.0000 -0.9070 0.0000 C.ar 1 <1> 0.0000 17 N 4.6780 -2.2120 0.0000 N.2 1 <1> 0.0000 18 N 2.8660 -0.4070 0.0000 N.ar 1 <1> 0.0000 19 N 5.2620 -1.4070 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 5 1 5 3 4 1 6 5 6 1 7 5 8 1 8 6 7 1 9 6 9 1 10 9 10 1 11 10 11 2 12 10 19 1 13 11 12 ar 14 11 18 ar 15 12 13 ar 16 12 17 2 17 13 14 1 18 13 15 ar 19 15 16 ar 20 16 18 ar 21 17 19 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Muramic acid 17 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 -2.1550 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -1.6550 0.0000 C.3 1 <1> 0.0000 3 C 3.4030 -0.6550 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 -0.1550 0.0000 C.3 1 <1> 0.0000 5 C 5.1350 -0.6550 0.0000 C.3 1 <1> 0.0000 6 O 6.0010 -0.1550 0.0000 O.3 1 <1> 0.0000 7 O 4.2690 0.8450 0.0000 O.3 1 <1> 0.0000 8 C 5.1350 1.3450 0.0000 C.3 1 <1> 0.0000 9 C 5.1350 2.3450 0.0000 C.2 1 <1> 0.0000 10 O 4.2690 2.8450 0.0000 O.2 1 <1> 0.0000 11 O 6.0010 2.8450 0.0000 O.3 1 <1> 0.0000 12 C 6.0010 0.8450 0.0000 C.3 1 <1> 0.0000 13 N 2.5370 -0.1550 0.0000 N.3 1 <1> 0.0000 14 O 2.5370 -2.1550 0.0000 O.3 1 <1> 0.0000 15 C 5.1350 -1.6550 0.0000 C.3 1 <1> 0.0000 16 C 6.0010 -2.1550 0.0000 C.3 1 <1> 0.0000 17 O 6.0010 -3.1550 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 15 1 3 2 3 1 4 2 14 1 5 3 4 1 6 3 13 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 15 1 11 7 8 1 12 8 9 1 13 8 12 1 14 9 10 2 15 9 11 1 16 15 16 1 17 16 17 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Hydroxycitrate 14 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.7060 -1.4070 0.0000 O.3 1 <1> 0.0000 2 O 5.0720 0.9590 0.0000 O.3 1 <1> 0.0000 3 O 3.3400 -2.0410 0.0000 O.3 1 <1> 0.0000 4 O 2.4740 -0.5410 0.0000 O.2 1 <1> 0.0000 5 O 6.8040 -0.0410 0.0000 O.3 1 <1> 0.0000 6 O 3.1130 1.9530 0.0000 O.3 1 <1> 0.0000 7 O 5.9380 -1.5410 0.0000 O.2 1 <1> 0.0000 8 O 2.0000 0.6260 0.0000 O.2 1 <1> 0.0000 9 C 4.2060 -0.5410 0.0000 C.3 1 <1> 0.0000 10 C 5.0720 -0.0410 0.0000 C.3 1 <1> 0.0000 11 C 3.7060 0.3250 0.0000 C.3 1 <1> 0.0000 12 C 3.3400 -1.0410 0.0000 C.2 1 <1> 0.0000 13 C 5.9380 -0.5410 0.0000 C.2 1 <1> 0.0000 14 C 2.9400 0.9680 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 9 1 2 2 10 1 3 3 12 1 4 4 12 2 5 5 13 1 6 6 14 1 7 7 13 2 8 8 14 2 9 9 10 1 10 9 11 1 11 9 12 1 12 10 13 1 13 11 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE ribulose-5-phosphate 14 13 1 0 0 SMALL NO_CHARGES @ATOM 1 P 8.5990 -0.2500 0.0000 P.3 1 <1> 0.0000 2 O 7.7330 0.2500 0.0000 O.3 1 <1> 0.0000 3 O 6.0010 1.2500 0.0000 O.3 1 <1> 0.0000 4 O 5.1350 -1.2500 0.0000 O.3 1 <1> 0.0000 5 O 4.2690 1.2500 0.0000 O.2 1 <1> 0.0000 6 O 2.5370 0.2500 0.0000 O.3 1 <1> 0.0000 7 O 9.4650 -0.7500 0.0000 O.3 1 <1> 0.0000 8 O 9.0990 0.6160 0.0000 O.3 1 <1> 0.0000 9 O 8.0990 -1.1160 0.0000 O.2 1 <1> 0.0000 10 C 6.0010 0.2500 0.0000 C.3 1 <1> 0.0000 11 C 5.1350 -0.2500 0.0000 C.3 1 <1> 0.0000 12 C 6.8670 -0.2500 0.0000 C.3 1 <1> 0.0000 13 C 4.2690 0.2500 0.0000 C.2 1 <1> 0.0000 14 C 3.4030 -0.2500 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 2 5 2 12 1 6 3 10 1 7 4 11 1 8 5 13 2 9 6 14 1 10 10 11 1 11 10 12 1 12 11 13 1 13 13 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE inositol cyclic phosphate 15 16 1 0 0 SMALL NO_CHARGES @ATOM 1 P 6.6650 0.0000 0.0000 P.3 1 <1> 0.0000 2 O 7.4740 0.5880 0.0000 O.2 1 <1> 0.0000 3 O 7.4740 -0.5880 0.0000 O.3 1 <1> 0.0000 4 O 6.0810 -0.8050 0.0000 O.3 1 <1> 0.0000 5 C 5.1350 -0.5000 0.0000 C.3 1 <1> 0.0000 6 C 4.2690 -1.0000 0.0000 C.3 1 <1> 0.0000 7 C 3.4030 -0.5000 0.0000 C.3 1 <1> 0.0000 8 C 3.4030 0.5000 0.0000 C.3 1 <1> 0.0000 9 C 4.2690 1.0000 0.0000 C.3 1 <1> 0.0000 10 O 4.2690 2.0000 0.0000 O.3 1 <1> 0.0000 11 O 2.5370 1.0000 0.0000 O.3 1 <1> 0.0000 12 O 2.5370 -1.0000 0.0000 O.3 1 <1> 0.0000 13 O 4.2690 -2.0000 0.0000 O.3 1 <1> 0.0000 14 C 5.1350 0.5000 0.0000 C.3 1 <1> 0.0000 15 O 6.0810 0.8050 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 15 1 5 4 5 1 6 5 6 1 7 5 14 1 8 6 7 1 9 6 13 1 10 7 8 1 11 7 12 1 12 8 9 1 13 8 11 1 14 9 10 1 15 9 14 1 16 14 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Hydantocidin 15 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.0300 -0.1200 0.0000 O.3 1 <1> 0.0000 2 C 4.7210 0.8310 0.0000 C.3 1 <1> 0.0000 3 C 5.3090 1.6400 0.0000 C.3 1 <1> 0.0000 4 O 4.9020 2.5540 0.0000 O.3 1 <1> 0.0000 5 C 3.7210 0.8310 0.0000 C.3 1 <1> 0.0000 6 C 3.4120 -0.1200 0.0000 C.3 1 <1> 0.0000 7 O 2.4610 -0.4290 0.0000 O.3 1 <1> 0.0000 8 O 3.1330 1.6400 0.0000 O.3 1 <1> 0.0000 9 C 4.2210 -0.7080 0.0000 C.3 1 <1> 0.0000 10 C 5.0300 -1.2950 0.0000 C.2 1 <1> 0.0000 11 N 4.7210 -2.2460 0.0000 N.am 1 <1> 0.0000 12 C 3.7210 -2.2460 0.0000 C.2 1 <1> 0.0000 13 O 3.1330 -3.0550 0.0000 O.2 1 <1> 0.0000 14 O 5.9810 -0.9860 0.0000 O.2 1 <1> 0.0000 15 N 3.4120 -1.2950 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 5 1 5 3 4 1 6 5 6 1 7 5 8 1 8 6 7 1 9 6 9 1 10 9 10 1 11 9 15 1 12 10 11 am 13 10 14 2 14 11 12 am 15 12 13 2 16 12 15 am @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Adecypenol 20 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.2000 -0.0810 0.0000 O.3 1 <1> 0.0000 2 C 6.3890 0.5040 0.0000 C.3 1 <1> 0.0000 3 C 6.3860 1.5040 0.0000 C.3 1 <1> 0.0000 4 C 5.4340 1.8100 0.0000 C.2 1 <1> 0.0000 5 C 5.1210 2.7600 0.0000 C.3 1 <1> 0.0000 6 O 5.7880 3.5060 0.0000 O.3 1 <1> 0.0000 7 C 4.8480 0.9990 0.0000 C.2 1 <1> 0.0000 8 O 7.1930 2.0950 0.0000 O.3 1 <1> 0.0000 9 C 5.4390 0.1920 0.0000 C.3 1 <1> 0.0000 10 N 5.1330 -0.7600 0.0000 N.pl3 1 <1> 0.0000 11 C 5.7200 -1.5620 0.0000 C.2 1 <1> 0.0000 12 N 5.1410 -2.3690 0.0000 N.2 1 <1> 0.0000 13 C 4.1930 -2.0690 0.0000 C.2 1 <1> 0.0000 14 C 3.4140 -2.6970 0.0000 C.3 1 <1> 0.0000 15 C 2.4380 -2.4790 0.0000 C.3 1 <1> 0.0000 16 N 2.0000 -1.5800 0.0000 N.2 1 <1> 0.0000 17 C 2.4290 -0.6770 0.0000 C.2 1 <1> 0.0000 18 N 3.4030 -0.4500 0.0000 N.pl3 1 <1> 0.0000 19 O 3.6420 -3.6710 0.0000 O.3 1 <1> 0.0000 20 C 4.1880 -1.0690 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 9 1 4 3 4 1 5 3 8 1 6 4 5 1 7 4 7 2 8 5 6 1 9 7 9 1 10 9 10 1 11 10 11 1 12 10 20 1 13 11 12 2 14 12 13 1 15 13 14 1 16 13 20 2 17 14 15 1 18 14 19 1 19 15 16 1 20 16 17 2 21 17 18 1 22 18 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Bequinostatin B 34 38 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5400 1.2090 0.0000 O.3 1 <1> 0.0000 2 C 3.4010 0.6990 0.0000 C.3 1 <1> 0.0000 3 C 3.3930 -0.3420 0.0000 C.3 1 <1> 0.0000 4 C 4.2950 -0.8630 0.0000 C.ar 1 <1> 0.0000 5 C 4.2860 -1.9480 0.0000 C.ar 1 <1> 0.0000 6 C 5.2260 -2.4910 0.0000 C.ar 1 <1> 0.0000 7 C 6.1610 -1.9410 0.0000 C.ar 1 <1> 0.0000 8 C 6.1450 -0.8560 0.0000 C.ar 1 <1> 0.0000 9 O 7.0010 -0.3400 0.0000 O.3 1 <1> 0.0000 10 C 5.2300 -3.4910 0.0000 C.3 1 <1> 0.0000 11 C 6.0980 -3.9870 0.0000 C.3 1 <1> 0.0000 12 C 6.1020 -4.9870 0.0000 C.3 1 <1> 0.0000 13 C 6.9700 -5.4840 0.0000 C.3 1 <1> 0.0000 14 C 6.9730 -6.4840 0.0000 C.3 1 <1> 0.0000 15 C 5.1930 -0.3360 0.0000 C.ar 1 <1> 0.0000 16 C 5.1770 0.7060 0.0000 C.ar 1 <1> 0.0000 17 C 6.0430 1.2060 0.0000 C.ar 1 <1> 0.0000 18 C 6.0430 2.2060 0.0000 C.ar 1 <1> 0.0000 19 C 6.9530 2.7130 0.0000 C.2 1 <1> 0.0000 20 C 6.9610 3.7540 0.0000 C.ar 1 <1> 0.0000 21 C 7.9090 4.2820 0.0000 C.ar 1 <1> 0.0000 22 C 7.9170 5.3670 0.0000 C.ar 1 <1> 0.0000 23 C 6.9770 5.9100 0.0000 C.ar 1 <1> 0.0000 24 C 6.0420 5.3600 0.0000 C.ar 1 <1> 0.0000 25 O 5.1700 5.8500 0.0000 O.3 1 <1> 0.0000 26 O 8.7850 5.8640 0.0000 O.3 1 <1> 0.0000 27 C 6.0590 4.2750 0.0000 C.ar 1 <1> 0.0000 28 C 5.1610 3.7480 0.0000 C.2 1 <1> 0.0000 29 O 4.2890 4.2380 0.0000 O.2 1 <1> 0.0000 30 O 7.8130 2.2030 0.0000 O.2 1 <1> 0.0000 31 C 5.1770 2.7060 0.0000 C.ar 1 <1> 0.0000 32 C 4.3110 2.2060 0.0000 C.ar 1 <1> 0.0000 33 O 3.4450 2.7060 0.0000 O.3 1 <1> 0.0000 34 C 4.3110 1.2060 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 34 1 4 3 4 1 5 4 5 ar 6 4 15 ar 7 5 6 ar 8 6 7 ar 9 6 10 1 10 7 8 ar 11 8 9 1 12 8 15 ar 13 10 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 15 16 1 18 16 17 ar 19 16 34 ar 20 17 18 ar 21 18 19 1 22 18 31 ar 23 19 20 1 24 19 30 2 25 20 21 ar 26 20 27 ar 27 21 22 ar 28 22 23 ar 29 22 26 1 30 23 24 ar 31 24 25 1 32 24 27 ar 33 27 28 1 34 28 29 2 35 28 31 1 36 31 32 ar 37 32 33 1 38 32 34 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Mycotrienol II 33 34 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.6400 1.6020 0.0000 O.3 1 <1> 0.0000 2 C 6.3810 2.5680 0.0000 C.3 1 <1> 0.0000 3 C 5.4150 2.8260 0.0000 C.2 1 <1> 0.0000 4 C 5.2840 3.8180 0.0000 C.3 1 <1> 0.0000 5 C 4.5490 2.3260 0.0000 C.2 1 <1> 0.0000 6 C 4.2900 1.3600 0.0000 C.3 1 <1> 0.0000 7 C 3.4030 0.8540 0.0000 C.3 1 <1> 0.0000 8 C 3.4030 -0.1460 0.0000 C.ar 1 <1> 0.0000 9 C 4.2690 0.3540 0.0000 C.ar 1 <1> 0.0000 10 C 5.1350 -0.1460 0.0000 C.ar 1 <1> 0.0000 11 C 5.1350 -1.1460 0.0000 C.ar 1 <1> 0.0000 12 C 4.2690 -1.6460 0.0000 C.ar 1 <1> 0.0000 13 N 5.1350 -2.1460 0.0000 N.am 1 <1> 0.0000 14 C 5.1350 -3.1460 0.0000 C.2 1 <1> 0.0000 15 C 6.0010 -3.6460 0.0000 C.3 1 <1> 0.0000 16 C 6.5010 -2.7800 0.0000 C.3 1 <1> 0.0000 17 C 7.4670 -2.5210 0.0000 C.2 1 <1> 0.0000 18 C 7.7260 -1.5550 0.0000 C.2 1 <1> 0.0000 19 C 7.0190 -0.8480 0.0000 C.2 1 <1> 0.0000 20 C 7.2780 0.1180 0.0000 C.2 1 <1> 0.0000 21 C 8.2430 0.3770 0.0000 C.2 1 <1> 0.0000 22 C 8.5020 1.3430 0.0000 C.2 1 <1> 0.0000 23 C 7.7950 2.0500 0.0000 C.3 1 <1> 0.0000 24 C 8.0540 3.0160 0.0000 C.3 1 <1> 0.0000 25 O 8.9200 3.5160 0.0000 O.3 1 <1> 0.0000 26 O 5.6140 -3.2410 0.0000 O.3 1 <1> 0.0000 27 C 5.5700 -4.2400 0.0000 C.3 1 <1> 0.0000 28 O 4.2690 -3.6460 0.0000 O.2 1 <1> 0.0000 29 O 6.0010 0.3540 0.0000 O.3 1 <1> 0.0000 30 C 3.4030 -1.1460 0.0000 C.ar 1 <1> 0.0000 31 O 2.5370 -1.6460 0.0000 O.3 1 <1> 0.0000 32 C 7.0880 3.2750 0.0000 C.3 1 <1> 0.0000 33 C 6.8290 4.2400 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 32 1 4 3 4 1 5 3 5 2 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 ar 10 8 30 ar 11 9 10 ar 12 10 11 ar 13 10 29 1 14 11 12 ar 15 12 13 1 16 12 30 ar 17 13 14 am 18 14 15 1 19 14 28 2 20 15 16 1 21 16 17 1 22 16 26 1 23 17 18 2 24 18 19 1 25 19 20 2 26 20 21 1 27 21 22 2 28 22 23 1 29 23 24 1 30 24 25 1 31 24 32 1 32 26 27 1 33 30 31 1 34 32 33 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Lavendustin A 28 30 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.0620 1.5950 0.0000 O.3 1 <1> 0.0000 2 C 7.1960 2.0950 0.0000 C.ar 1 <1> 0.0000 3 C 7.1960 3.0950 0.0000 C.ar 1 <1> 0.0000 4 C 6.3300 3.5950 0.0000 C.ar 1 <1> 0.0000 5 C 5.4640 3.0950 0.0000 C.ar 1 <1> 0.0000 6 C 5.4640 2.0950 0.0000 C.ar 1 <1> 0.0000 7 O 4.5980 3.5950 0.0000 O.3 1 <1> 0.0000 8 C 6.3300 1.5950 0.0000 C.ar 1 <1> 0.0000 9 C 6.3300 0.5950 0.0000 C.3 1 <1> 0.0000 10 N 5.4640 0.0950 0.0000 N.pl3 1 <1> 0.0000 11 C 5.4640 -0.9050 0.0000 C.ar 1 <1> 0.0000 12 C 6.3300 -1.4050 0.0000 C.ar 1 <1> 0.0000 13 C 6.3300 -2.4050 0.0000 C.ar 1 <1> 0.0000 14 C 5.4640 -2.9050 0.0000 C.ar 1 <1> 0.0000 15 C 4.5980 -2.4050 0.0000 C.ar 1 <1> 0.0000 16 C 3.7320 -2.9050 0.0000 C.2 1 <1> 0.0000 17 O 3.7320 -3.9050 0.0000 O.2 1 <1> 0.0000 18 O 2.8660 -2.4050 0.0000 O.3 1 <1> 0.0000 19 O 5.4640 -3.9050 0.0000 O.3 1 <1> 0.0000 20 C 4.5980 -1.4050 0.0000 C.ar 1 <1> 0.0000 21 C 4.5980 0.5950 0.0000 C.3 1 <1> 0.0000 22 C 3.7320 0.0950 0.0000 C.ar 1 <1> 0.0000 23 C 3.7320 -0.9050 0.0000 C.ar 1 <1> 0.0000 24 C 2.8660 -1.4050 0.0000 C.ar 1 <1> 0.0000 25 C 2.0000 -0.9050 0.0000 C.ar 1 <1> 0.0000 26 C 2.0000 0.0950 0.0000 C.ar 1 <1> 0.0000 27 C 2.8660 0.5950 0.0000 C.ar 1 <1> 0.0000 28 O 2.8660 1.5950 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 8 ar 9 8 9 1 10 9 10 1 11 10 11 1 12 10 21 1 13 11 12 ar 14 11 20 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 19 1 19 15 16 1 20 15 20 ar 21 16 17 2 22 16 18 1 23 21 22 1 24 22 23 ar 25 22 27 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Tetracenomycin F1 27 30 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.9340 1.6250 0.0000 O.3 1 <1> 0.0000 2 C 6.9340 0.6250 0.0000 C.ar 1 <1> 0.0000 3 C 6.0680 0.1250 0.0000 C.ar 1 <1> 0.0000 4 C 5.1740 0.6600 0.0000 C.ar 1 <1> 0.0000 5 C 5.1850 1.6600 0.0000 C.3 1 <1> 0.0000 6 C 4.2680 0.1460 0.0000 C.ar 1 <1> 0.0000 7 C 3.4040 0.6490 0.0000 C.2 1 <1> 0.0000 8 O 3.4080 1.6490 0.0000 O.2 1 <1> 0.0000 9 O 2.5360 0.1530 0.0000 O.3 1 <1> 0.0000 10 C 4.2680 -0.8960 0.0000 C.ar 1 <1> 0.0000 11 C 5.1740 -1.4100 0.0000 C.ar 1 <1> 0.0000 12 O 3.4040 -1.3990 0.0000 O.3 1 <1> 0.0000 13 C 6.0680 -0.8750 0.0000 C.ar 1 <1> 0.0000 14 C 6.9340 -1.3750 0.0000 C.ar 1 <1> 0.0000 15 C 7.8000 -0.8750 0.0000 C.ar 1 <1> 0.0000 16 C 8.6940 -1.4100 0.0000 C.3 1 <1> 0.0000 17 C 9.6000 -0.8960 0.0000 C.ar 1 <1> 0.0000 18 C 10.5310 -1.4530 0.0000 C.ar 1 <1> 0.0000 19 C 11.4750 -0.9170 0.0000 C.ar 1 <1> 0.0000 20 C 11.4750 0.1680 0.0000 C.ar 1 <1> 0.0000 21 C 10.5310 0.7030 0.0000 C.ar 1 <1> 0.0000 22 O 10.5190 1.7030 0.0000 O.3 1 <1> 0.0000 23 O 12.3390 -1.4210 0.0000 O.3 1 <1> 0.0000 24 C 9.6000 0.1460 0.0000 C.ar 1 <1> 0.0000 25 C 8.6940 0.6600 0.0000 C.2 1 <1> 0.0000 26 O 8.6820 1.6600 0.0000 O.2 1 <1> 0.0000 27 C 7.8000 0.1250 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 27 ar 4 3 4 ar 5 3 13 ar 6 4 5 1 7 4 6 ar 8 6 7 1 9 6 10 ar 10 7 8 2 11 7 9 1 12 10 11 ar 13 10 12 1 14 11 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 1 18 15 27 ar 19 16 17 1 20 17 18 ar 21 17 24 ar 22 18 19 ar 23 19 20 ar 24 19 23 1 25 20 21 ar 26 21 22 1 27 21 24 ar 28 24 25 1 29 25 26 2 30 25 27 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE aranciamycin e 26 29 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 13 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 17 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 18 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 19 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 20 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 21 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 22 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 23 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 24 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 25 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 26 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 25 1 4 2 26 1 5 3 4 1 6 4 5 1 7 4 24 1 8 5 6 ar 9 5 22 ar 10 6 7 ar 11 6 26 1 12 7 8 ar 13 8 9 1 14 8 21 ar 15 9 10 1 16 9 20 2 17 10 11 ar 18 10 18 ar 19 11 12 1 20 11 14 ar 21 12 13 2 22 12 21 1 23 14 15 ar 24 14 17 1 25 15 16 ar 26 16 18 ar 27 18 19 1 28 21 22 ar 29 22 23 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE cyclo (L-Leu-L-Arg) 19 19 1 0 0 SMALL NO_CHARGES @ATOM 1 C -1.4140 -2.4140 0.0000 C.3 1 <1> 0.0000 2 C -1.6730 -1.4480 0.0000 C.3 1 <1> 0.0000 3 C -0.9660 -0.7410 0.0000 C.3 1 <1> 0.0000 4 C 0.0000 -1.0000 0.0000 C.3 1 <1> 0.0000 5 N 0.8660 -1.5000 0.0000 N.am 1 <1> 0.0000 6 C 1.7320 -1.0000 0.0000 C.2 1 <1> 0.0000 7 C 1.7320 0.0000 0.0000 C.3 1 <1> 0.0000 8 N 0.8660 0.5000 0.0000 N.am 1 <1> 0.0000 9 C 2.7320 0.0000 0.0000 C.3 1 <1> 0.0000 10 C 3.2320 0.8660 0.0000 C.3 1 <1> 0.0000 11 C 2.7320 1.7320 0.0000 C.3 1 <1> 0.0000 12 N 3.2320 2.5980 0.0000 N.pl3 1 <1> 0.0000 13 C 2.7320 3.4640 0.0000 C.2 1 <1> 0.0000 14 N 3.2320 4.3300 0.0000 N.2 1 <1> 0.0000 15 N 1.7320 3.4640 0.0000 N.pl3 1 <1> 0.0000 16 O 2.5980 -1.5000 0.0000 O.2 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 18 O -0.8660 0.5000 0.0000 O.2 1 <1> 0.0000 19 C -2.6390 -1.1900 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 19 1 4 3 4 1 5 4 5 1 6 4 17 1 7 5 6 am 8 6 7 1 9 6 16 2 10 7 8 1 11 7 9 1 12 8 17 am 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 13 14 2 18 13 15 1 19 17 18 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE ZZU 13 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 1.2500 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 0.2500 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 -0.2500 0.0000 C.3 1 <1> 0.0000 4 C 3.4030 0.2500 0.0000 C.2 1 <1> 0.0000 5 O 3.4030 1.2500 0.0000 O.2 1 <1> 0.0000 6 O 2.5370 -0.2500 0.0000 O.3 1 <1> 0.0000 7 N 4.2690 -1.2500 0.0000 N.3 1 <1> 0.0000 8 C 6.0010 -0.2500 0.0000 C.3 1 <1> 0.0000 9 C 6.8670 0.2500 0.0000 C.3 1 <1> 0.0000 10 N 7.7330 -0.2500 0.0000 N.2 1 <1> 0.0000 11 C 8.5990 0.2500 0.0000 C.2 1 <1> 0.0000 12 N 8.5990 1.2500 0.0000 N.pl3 1 <1> 0.0000 13 N 9.4650 -0.2500 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 8 1 4 3 4 1 5 3 7 1 6 4 5 2 7 4 6 1 8 8 9 1 9 9 10 1 10 10 11 2 11 11 12 1 12 11 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-Phosphinomethylmalic acid 13 12 1 0 0 SMALL NO_CHARGES @ATOM 1 P 3.4030 -1.6340 0.0000 P.3 1 <1> 0.0000 2 C 3.4030 -0.6340 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 -0.1340 0.0000 C.3 1 <1> 0.0000 4 C 5.1350 0.3660 0.0000 C.2 1 <1> 0.0000 5 O 5.1350 1.3660 0.0000 O.2 1 <1> 0.0000 6 O 6.0010 -0.1340 0.0000 O.3 1 <1> 0.0000 7 C 3.7690 0.7320 0.0000 C.3 1 <1> 0.0000 8 C 2.7690 0.7320 0.0000 C.2 1 <1> 0.0000 9 O 2.2690 -0.1340 0.0000 O.2 1 <1> 0.0000 10 O 2.2690 1.5980 0.0000 O.3 1 <1> 0.0000 11 O 4.7690 -1.0000 0.0000 O.3 1 <1> 0.0000 12 O 4.2690 -2.1340 0.0000 O.2 1 <1> 0.0000 13 O 2.5370 -2.1340 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 12 2 3 1 13 1 4 2 3 1 5 3 4 1 6 3 7 1 7 3 11 1 8 4 5 2 9 4 6 1 10 7 8 1 11 8 9 2 12 8 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Conagenin 17 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.7330 -1.3840 0.0000 O.3 1 <1> 0.0000 2 C 7.7330 -0.3840 0.0000 C.3 1 <1> 0.0000 3 C 8.5990 0.1160 0.0000 C.3 1 <1> 0.0000 4 C 8.5990 1.1160 0.0000 C.3 1 <1> 0.0000 5 O 9.4650 -0.3840 0.0000 O.3 1 <1> 0.0000 6 C 6.8670 0.1160 0.0000 C.3 1 <1> 0.0000 7 C 6.8670 1.1160 0.0000 C.3 1 <1> 0.0000 8 C 6.0010 -0.3840 0.0000 C.2 1 <1> 0.0000 9 N 5.1350 0.1160 0.0000 N.am 1 <1> 0.0000 10 C 4.2690 -0.3840 0.0000 C.3 1 <1> 0.0000 11 C 3.4030 -0.8840 0.0000 C.2 1 <1> 0.0000 12 O 3.4030 -1.8840 0.0000 O.2 1 <1> 0.0000 13 O 2.5370 -0.3840 0.0000 O.3 1 <1> 0.0000 14 C 4.7690 -1.2500 0.0000 C.3 1 <1> 0.0000 15 C 3.7690 0.4820 0.0000 C.3 1 <1> 0.0000 16 O 4.2690 1.3480 0.0000 O.3 1 <1> 0.0000 17 O 6.0010 -1.3840 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 3 5 1 6 6 7 1 7 6 8 1 8 8 9 am 9 8 17 2 10 9 10 1 11 10 11 1 12 10 14 1 13 10 15 1 14 11 12 2 15 11 13 1 16 15 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Prumycin 15 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.2690 3.1200 0.0000 O.3 1 <1> 0.0000 2 C 2.2690 4.1200 0.0000 C.3 1 <1> 0.0000 3 C 1.4030 4.6200 0.0000 C.3 1 <1> 0.0000 4 C 1.4030 5.6200 0.0000 C.2 1 <1> 0.0000 5 O 0.5370 6.1200 0.0000 O.2 1 <1> 0.0000 6 N 0.5370 4.1200 0.0000 N.3 1 <1> 0.0000 7 C 3.1350 4.6200 0.0000 C.3 1 <1> 0.0000 8 C 3.1350 5.6200 0.0000 C.3 1 <1> 0.0000 9 O 4.0010 6.1200 0.0000 O.3 1 <1> 0.0000 10 N 4.0010 4.1200 0.0000 N.am 1 <1> 0.0000 11 C 4.8670 4.6200 0.0000 C.2 1 <1> 0.0000 12 C 5.7330 4.1200 0.0000 C.3 1 <1> 0.0000 13 C 5.7330 3.1200 0.0000 C.3 1 <1> 0.0000 14 N 6.5990 4.6200 0.0000 N.3 1 <1> 0.0000 15 O 4.8670 5.6200 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 3 6 1 6 4 5 2 7 7 8 1 8 7 10 1 9 8 9 1 10 10 11 am 11 11 12 1 12 11 15 2 13 12 13 1 14 12 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Siastatin B 15 15 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 -2.0950 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 -1.0950 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 -0.5950 0.0000 C.3 1 <1> 0.0000 4 C 3.4030 -1.0950 0.0000 C.2 1 <1> 0.0000 5 O 3.4030 -2.0950 0.0000 O.2 1 <1> 0.0000 6 O 2.5370 -0.5950 0.0000 O.3 1 <1> 0.0000 7 C 4.2690 0.4050 0.0000 C.3 1 <1> 0.0000 8 N 5.1350 0.9050 0.0000 N.3 1 <1> 0.0000 9 C 6.0010 0.4050 0.0000 C.3 1 <1> 0.0000 10 N 6.8670 0.9050 0.0000 N.am 1 <1> 0.0000 11 C 6.8670 1.9050 0.0000 C.2 1 <1> 0.0000 12 C 7.7330 2.4050 0.0000 C.3 1 <1> 0.0000 13 O 6.0010 2.4050 0.0000 O.2 1 <1> 0.0000 14 C 6.0010 -0.5950 0.0000 C.3 1 <1> 0.0000 15 O 6.8670 -1.0950 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 14 1 4 3 4 1 5 3 7 1 6 4 5 2 7 4 6 1 8 7 8 1 9 8 9 1 10 9 10 1 11 9 14 1 12 10 11 am 13 11 12 1 14 11 13 2 15 14 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE acetylglucosamine 15 15 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 -0.6900 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 0.3100 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 0.8100 0.0000 C.3 1 <1> 0.0000 4 C 3.4030 0.3100 0.0000 C.3 1 <1> 0.0000 5 C 3.4030 -0.6900 0.0000 C.3 1 <1> 0.0000 6 O 2.5370 -1.1900 0.0000 O.3 1 <1> 0.0000 7 O 2.5370 0.8100 0.0000 O.3 1 <1> 0.0000 8 N 4.2690 1.8100 0.0000 N.am 1 <1> 0.0000 9 C 5.1350 2.3100 0.0000 C.2 1 <1> 0.0000 10 C 5.1350 3.3100 0.0000 C.3 1 <1> 0.0000 11 O 6.0010 1.8100 0.0000 O.2 1 <1> 0.0000 12 O 6.0010 0.8100 0.0000 O.3 1 <1> 0.0000 13 C 4.2690 -1.1900 0.0000 C.3 1 <1> 0.0000 14 C 4.2690 -2.1900 0.0000 C.3 1 <1> 0.0000 15 O 5.1350 -2.6900 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 13 1 3 2 3 1 4 2 12 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 13 1 11 8 9 am 12 9 10 1 13 9 11 2 14 13 14 1 15 14 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE holyrine B 34 40 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6820 -1.7050 0.0000 O.3 1 <1> 0.0000 2 C 3.7030 -1.4990 0.0000 C.3 1 <1> 0.0000 3 C 3.4970 -2.4770 0.0000 C.3 1 <1> 0.0000 4 C 3.3930 -0.5480 0.0000 C.3 1 <1> 0.0000 5 C 4.0600 0.1960 0.0000 C.3 1 <1> 0.0000 6 C 5.0390 -0.0100 0.0000 C.3 1 <1> 0.0000 7 N 3.7500 1.1460 0.0000 N.3 1 <1> 0.0000 8 O 2.4140 -0.3420 0.0000 O.3 1 <1> 0.0000 9 O 2.7530 -1.8100 0.0000 O.3 1 <1> 0.0000 10 C 5.3500 -0.9610 0.0000 C.3 1 <1> 0.0000 11 N 6.3280 -1.1670 0.0000 N.pl3 1 <1> 0.0000 12 C 6.7330 -2.0750 0.0000 C.ar 1 <1> 0.0000 13 C 6.2970 -3.0140 0.0000 C.ar 1 <1> 0.0000 14 C 6.8980 -3.8570 0.0000 C.ar 1 <1> 0.0000 15 C 7.9280 -3.7490 0.0000 C.ar 1 <1> 0.0000 16 C 8.3430 -2.8010 0.0000 C.ar 1 <1> 0.0000 17 C 7.7220 -1.9720 0.0000 C.ar 1 <1> 0.0000 18 C 7.9310 -1.0000 0.0000 C.ar 1 <1> 0.0000 19 C 8.7970 -0.5000 0.0000 C.ar 1 <1> 0.0000 20 C 9.7430 -0.8050 0.0000 C.2 1 <1> 0.0000 21 N 10.3270 0.0000 0.0000 N.am 1 <1> 0.0000 22 C 9.7430 0.8050 0.0000 C.3 1 <1> 0.0000 23 O 10.0540 -1.7550 0.0000 O.2 1 <1> 0.0000 24 C 8.7970 0.5000 0.0000 C.ar 1 <1> 0.0000 25 C 7.9310 1.0000 0.0000 C.ar 1 <1> 0.0000 26 C 7.7220 1.9720 0.0000 C.ar 1 <1> 0.0000 27 C 8.3430 2.8010 0.0000 C.ar 1 <1> 0.0000 28 C 7.9280 3.7490 0.0000 C.ar 1 <1> 0.0000 29 C 6.8980 3.8570 0.0000 C.ar 1 <1> 0.0000 30 C 6.2970 3.0140 0.0000 C.ar 1 <1> 0.0000 31 C 6.7330 2.0750 0.0000 C.ar 1 <1> 0.0000 32 N 6.3280 1.1670 0.0000 N.pl3 1 <1> 0.0000 33 C 7.0650 0.5000 0.0000 C.ar 1 <1> 0.0000 34 C 7.0650 -0.5000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 4 1 5 2 9 1 6 4 5 1 7 4 8 1 8 5 6 1 9 5 7 1 10 6 10 1 11 10 11 1 12 11 12 1 13 11 34 1 14 12 13 ar 15 12 17 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 1 21 18 19 ar 22 18 34 ar 23 19 20 1 24 19 24 ar 25 20 21 am 26 20 23 2 27 21 22 1 28 22 24 1 29 24 25 ar 30 25 26 1 31 25 33 ar 32 26 27 ar 33 26 31 ar 34 27 28 ar 35 28 29 ar 36 29 30 ar 37 30 31 ar 38 31 32 1 39 32 33 1 40 33 34 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE K252d 34 40 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.8180 -0.0100 0.0000 O.3 1 <1> 0.0000 2 C 3.8390 0.1960 0.0000 C.3 1 <1> 0.0000 3 C 3.5280 1.1460 0.0000 C.3 1 <1> 0.0000 4 C 3.1710 -0.5480 0.0000 C.3 1 <1> 0.0000 5 C 3.4820 -1.4990 0.0000 C.3 1 <1> 0.0000 6 C 4.4600 -1.7050 0.0000 C.3 1 <1> 0.0000 7 O 4.7710 -2.6560 0.0000 O.3 1 <1> 0.0000 8 O 2.8140 -2.2430 0.0000 O.3 1 <1> 0.0000 9 O 2.1930 -0.3420 0.0000 O.3 1 <1> 0.0000 10 C 5.1280 -0.9610 0.0000 C.3 1 <1> 0.0000 11 N 6.1070 -1.1670 0.0000 N.pl3 1 <1> 0.0000 12 C 6.5120 -2.0750 0.0000 C.ar 1 <1> 0.0000 13 C 6.0750 -3.0140 0.0000 C.ar 1 <1> 0.0000 14 C 6.6770 -3.8570 0.0000 C.ar 1 <1> 0.0000 15 C 7.7070 -3.7490 0.0000 C.ar 1 <1> 0.0000 16 C 8.1210 -2.8010 0.0000 C.ar 1 <1> 0.0000 17 C 7.5000 -1.9720 0.0000 C.ar 1 <1> 0.0000 18 C 7.7100 -1.0000 0.0000 C.ar 1 <1> 0.0000 19 C 8.5760 -0.5000 0.0000 C.ar 1 <1> 0.0000 20 C 9.5220 -0.8050 0.0000 C.2 1 <1> 0.0000 21 N 10.1060 0.0000 0.0000 N.am 1 <1> 0.0000 22 C 9.5220 0.8050 0.0000 C.3 1 <1> 0.0000 23 O 9.8330 -1.7550 0.0000 O.2 1 <1> 0.0000 24 C 8.5760 0.5000 0.0000 C.ar 1 <1> 0.0000 25 C 7.7100 1.0000 0.0000 C.ar 1 <1> 0.0000 26 C 7.5000 1.9720 0.0000 C.ar 1 <1> 0.0000 27 C 8.1210 2.8010 0.0000 C.ar 1 <1> 0.0000 28 C 7.7070 3.7490 0.0000 C.ar 1 <1> 0.0000 29 C 6.6770 3.8570 0.0000 C.ar 1 <1> 0.0000 30 C 6.0750 3.0140 0.0000 C.ar 1 <1> 0.0000 31 C 6.5120 2.0750 0.0000 C.ar 1 <1> 0.0000 32 N 6.1070 1.1670 0.0000 N.pl3 1 <1> 0.0000 33 C 6.8440 0.5000 0.0000 C.ar 1 <1> 0.0000 34 C 6.8440 -0.5000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 9 1 7 5 6 1 8 5 8 1 9 6 7 1 10 6 10 1 11 10 11 1 12 11 12 1 13 11 34 1 14 12 13 ar 15 12 17 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 1 21 18 19 ar 22 18 34 ar 23 19 20 1 24 19 24 ar 25 20 21 am 26 20 23 2 27 21 22 1 28 22 24 1 29 24 25 ar 30 25 26 1 31 25 33 ar 32 26 27 ar 33 26 31 ar 34 27 28 ar 35 28 29 ar 36 29 30 ar 37 30 31 ar 38 31 32 1 39 32 33 1 40 33 34 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Echiguanine B 18 19 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.7240 0.8770 0.0000 O.2 1 <1> 0.0000 2 C 6.3920 0.1330 0.0000 C.2 1 <1> 0.0000 3 C 6.0810 -0.8170 0.0000 C.2 1 <1> 0.0000 4 C 6.6650 -1.6220 0.0000 C.2 1 <1> 0.0000 5 N 6.0810 -2.4270 0.0000 N.pl3 1 <1> 0.0000 6 C 5.1350 -2.1220 0.0000 C.2 1 <1> 0.0000 7 N 4.2690 -2.6220 0.0000 N.pl3 1 <1> 0.0000 8 C 3.4030 -2.1220 0.0000 C.2 1 <1> 0.0000 9 N 2.5370 -2.6220 0.0000 N.pl3 1 <1> 0.0000 10 N 3.4030 -1.1220 0.0000 N.2 1 <1> 0.0000 11 C 4.2690 -0.6220 0.0000 C.2 1 <1> 0.0000 12 O 4.2690 0.3780 0.0000 O.2 1 <1> 0.0000 13 C 5.1350 -1.1220 0.0000 C.2 1 <1> 0.0000 14 N 7.3700 0.3390 0.0000 N.am 1 <1> 0.0000 15 C 7.6810 1.2900 0.0000 C.3 1 <1> 0.0000 16 C 8.6600 1.4960 0.0000 C.3 1 <1> 0.0000 17 C 8.9700 2.4470 0.0000 C.3 1 <1> 0.0000 18 N 9.9490 2.6530 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 14 am 4 3 4 2 5 3 13 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 13 2 10 7 8 1 11 8 9 1 12 8 10 2 13 10 11 1 14 11 12 2 15 11 13 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Glucosaminum [INN-Latin] 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 -0.0950 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 0.9050 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 1.4050 0.0000 C.3 1 <1> 0.0000 4 C 3.4030 0.9050 0.0000 C.3 1 <1> 0.0000 5 C 3.4030 -0.0950 0.0000 C.3 1 <1> 0.0000 6 O 2.5370 -0.5950 0.0000 O.3 1 <1> 0.0000 7 O 2.5370 1.4050 0.0000 O.3 1 <1> 0.0000 8 N 4.2690 2.4050 0.0000 N.3 1 <1> 0.0000 9 O 6.0010 1.4050 0.0000 O.3 1 <1> 0.0000 10 C 4.2690 -0.5950 0.0000 C.3 1 <1> 0.0000 11 C 4.2690 -1.5950 0.0000 C.3 1 <1> 0.0000 12 O 5.1350 -2.0950 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 9 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 10 1 11 10 11 1 12 11 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 3-Amino-3-deoxyglucose 12 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 1.2500 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 0.2500 0.0000 C.3 1 <1> 0.0000 3 C 6.3300 -0.2500 0.0000 C.3 1 <1> 0.0000 4 C 7.1960 0.2500 0.0000 C.3 1 <1> 0.0000 5 O 8.0620 -0.2500 0.0000 O.3 1 <1> 0.0000 6 O 6.3300 -1.2500 0.0000 O.3 1 <1> 0.0000 7 C 4.5980 -0.2500 0.0000 C.3 1 <1> 0.0000 8 C 3.7320 0.2500 0.0000 C.3 1 <1> 0.0000 9 C 2.8660 -0.2500 0.0000 C.2 1 <1> 0.0000 10 O 2.0000 0.2500 0.0000 O.2 1 <1> 0.0000 11 O 3.7320 1.2500 0.0000 O.3 1 <1> 0.0000 12 N 4.5980 -1.2500 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 3 6 1 6 4 5 1 7 7 8 1 8 7 12 1 9 8 9 1 10 8 11 1 11 9 10 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE N-Methylglucosamine 13 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0010 -1.3450 0.0000 O.3 1 <1> 0.0000 2 O 5.1350 1.1550 0.0000 O.3 1 <1> 0.0000 3 O 4.2690 -1.3450 0.0000 O.3 1 <1> 0.0000 4 O 2.5370 -0.3450 0.0000 O.3 1 <1> 0.0000 5 O 7.7330 1.6550 0.0000 O.2 1 <1> 0.0000 6 N 7.7330 -0.3450 0.0000 N.3 1 <1> 0.0000 7 C 6.0010 -0.3450 0.0000 C.3 1 <1> 0.0000 8 C 5.1350 0.1550 0.0000 C.3 1 <1> 0.0000 9 C 6.8670 0.1550 0.0000 C.3 1 <1> 0.0000 10 C 4.2690 -0.3450 0.0000 C.3 1 <1> 0.0000 11 C 3.4030 0.1550 0.0000 C.3 1 <1> 0.0000 12 C 6.8670 1.1550 0.0000 C.2 1 <1> 0.0000 13 C 8.5990 0.1550 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 7 1 2 2 8 1 3 3 10 1 4 4 11 1 5 5 12 2 6 6 9 1 7 6 13 1 8 7 8 1 9 7 9 1 10 8 10 1 11 9 12 1 12 10 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE galactose 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 1.0000 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 0.5000 0.0000 C.3 1 <1> 0.0000 3 C 3.4030 -0.5000 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 -1.0000 0.0000 C.3 1 <1> 0.0000 5 C 5.1350 -0.5000 0.0000 C.3 1 <1> 0.0000 6 O 6.0010 -1.0000 0.0000 O.3 1 <1> 0.0000 7 O 4.2690 -2.0000 0.0000 O.3 1 <1> 0.0000 8 O 2.5370 -1.0000 0.0000 O.3 1 <1> 0.0000 9 O 2.5370 1.0000 0.0000 O.3 1 <1> 0.0000 10 C 5.1350 0.5000 0.0000 C.3 1 <1> 0.0000 11 C 6.0010 1.0000 0.0000 C.3 1 <1> 0.0000 12 O 6.0010 2.0000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 9 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 10 1 11 10 11 1 12 11 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE D-Glucopyranose 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 1.0000 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 0.5000 0.0000 C.3 1 <1> 0.0000 3 C 3.4030 -0.5000 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 -1.0000 0.0000 C.3 1 <1> 0.0000 5 C 5.1350 -0.5000 0.0000 C.3 1 <1> 0.0000 6 O 6.0010 -1.0000 0.0000 O.3 1 <1> 0.0000 7 O 4.2690 -2.0000 0.0000 O.3 1 <1> 0.0000 8 O 2.5370 -1.0000 0.0000 O.3 1 <1> 0.0000 9 O 2.5370 1.0000 0.0000 O.3 1 <1> 0.0000 10 C 5.1350 0.5000 0.0000 C.3 1 <1> 0.0000 11 C 6.0010 1.0000 0.0000 C.3 1 <1> 0.0000 12 O 6.0010 2.0000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 9 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 10 1 11 10 11 1 12 11 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE mannose 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 1.0000 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 0.5000 0.0000 C.3 1 <1> 0.0000 3 C 3.4030 -0.5000 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 -1.0000 0.0000 C.3 1 <1> 0.0000 5 C 5.1350 -0.5000 0.0000 C.3 1 <1> 0.0000 6 O 6.0010 -1.0000 0.0000 O.3 1 <1> 0.0000 7 O 4.2690 -2.0000 0.0000 O.3 1 <1> 0.0000 8 O 2.5370 -1.0000 0.0000 O.3 1 <1> 0.0000 9 O 2.5370 1.0000 0.0000 O.3 1 <1> 0.0000 10 C 5.1350 0.5000 0.0000 C.3 1 <1> 0.0000 11 C 6.0010 1.0000 0.0000 C.3 1 <1> 0.0000 12 O 6.0010 2.0000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 9 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 10 1 11 10 11 1 12 11 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Hexopyranose 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 1.0000 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 0.5000 0.0000 C.3 1 <1> 0.0000 3 C 3.4030 -0.5000 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 -1.0000 0.0000 C.3 1 <1> 0.0000 5 C 5.1350 -0.5000 0.0000 C.3 1 <1> 0.0000 6 O 6.0010 -1.0000 0.0000 O.3 1 <1> 0.0000 7 O 4.2690 -2.0000 0.0000 O.3 1 <1> 0.0000 8 O 2.5370 -1.0000 0.0000 O.3 1 <1> 0.0000 9 O 2.5370 1.0000 0.0000 O.3 1 <1> 0.0000 10 C 5.1350 0.5000 0.0000 C.3 1 <1> 0.0000 11 C 6.0010 1.0000 0.0000 C.3 1 <1> 0.0000 12 O 6.0010 2.0000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 9 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 10 1 11 10 11 1 12 11 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-epi-5-epi-valiolone 13 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7690 1.8200 0.0000 O.3 1 <1> 0.0000 2 C 4.2690 0.9540 0.0000 C.3 1 <1> 0.0000 3 C 4.7690 1.8200 0.0000 C.3 1 <1> 0.0000 4 O 5.7690 1.8200 0.0000 O.3 1 <1> 0.0000 5 C 5.1350 0.4540 0.0000 C.3 1 <1> 0.0000 6 C 5.1350 -0.5460 0.0000 C.2 1 <1> 0.0000 7 C 4.2690 -1.0460 0.0000 C.3 1 <1> 0.0000 8 C 3.4030 -0.5460 0.0000 C.3 1 <1> 0.0000 9 O 2.5370 -1.0460 0.0000 O.3 1 <1> 0.0000 10 O 4.2690 -2.0460 0.0000 O.3 1 <1> 0.0000 11 O 6.0010 -1.0460 0.0000 O.2 1 <1> 0.0000 12 C 3.4030 0.4540 0.0000 C.3 1 <1> 0.0000 13 O 2.5370 0.9540 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 12 1 5 3 4 1 6 5 6 1 7 6 7 1 8 6 11 2 9 7 8 1 10 7 10 1 11 8 9 1 12 8 12 1 13 12 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Furucton 12 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 -1.2500 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 -0.2500 0.0000 C.3 1 <1> 0.0000 3 C 6.0010 0.2500 0.0000 C.3 1 <1> 0.0000 4 C 6.8670 -0.2500 0.0000 C.2 1 <1> 0.0000 5 C 7.7330 0.2500 0.0000 C.3 1 <1> 0.0000 6 O 8.5990 -0.2500 0.0000 O.3 1 <1> 0.0000 7 O 6.8670 -1.2500 0.0000 O.2 1 <1> 0.0000 8 O 6.0010 1.2500 0.0000 O.3 1 <1> 0.0000 9 C 4.2690 0.2500 0.0000 C.3 1 <1> 0.0000 10 C 3.4030 -0.2500 0.0000 C.3 1 <1> 0.0000 11 O 2.5370 0.2500 0.0000 O.3 1 <1> 0.0000 12 O 4.2690 1.2500 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 9 1 4 3 4 1 5 3 8 1 6 4 5 1 7 4 7 2 8 5 6 1 9 9 10 1 10 9 12 1 11 10 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Polymannose 12 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 1.2500 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 0.2500 0.0000 C.3 1 <1> 0.0000 3 C 6.3300 -0.2500 0.0000 C.3 1 <1> 0.0000 4 C 7.1960 0.2500 0.0000 C.3 1 <1> 0.0000 5 O 8.0620 -0.2500 0.0000 O.3 1 <1> 0.0000 6 O 6.3300 -1.2500 0.0000 O.3 1 <1> 0.0000 7 C 4.5980 -0.2500 0.0000 C.3 1 <1> 0.0000 8 C 3.7320 0.2500 0.0000 C.3 1 <1> 0.0000 9 C 2.8660 -0.2500 0.0000 C.2 1 <1> 0.0000 10 O 2.0000 0.2500 0.0000 O.2 1 <1> 0.0000 11 O 3.7320 1.2500 0.0000 O.3 1 <1> 0.0000 12 O 4.5980 -1.2500 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 3 6 1 6 4 5 1 7 7 8 1 8 7 12 1 9 8 9 1 10 8 11 1 11 9 10 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Deoxystreptamine 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.6550 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 0.1550 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 0.6550 0.0000 C.3 1 <1> 0.0000 4 C 5.1350 0.1550 0.0000 C.3 1 <1> 0.0000 5 C 5.1350 -0.8450 0.0000 C.3 1 <1> 0.0000 6 C 4.2690 -1.3450 0.0000 C.3 1 <1> 0.0000 7 N 6.0010 -1.3450 0.0000 N.3 1 <1> 0.0000 8 O 6.0010 0.6550 0.0000 O.3 1 <1> 0.0000 9 O 4.2690 1.6550 0.0000 O.3 1 <1> 0.0000 10 C 3.4030 -0.8450 0.0000 C.3 1 <1> 0.0000 11 N 2.5370 -1.3450 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 10 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 8 1 8 5 6 1 9 5 7 1 10 6 10 1 11 10 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Validamine 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0010 1.0000 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 0.5000 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 1.0000 0.0000 C.3 1 <1> 0.0000 4 C 3.4030 0.5000 0.0000 C.3 1 <1> 0.0000 5 C 3.4030 -0.5000 0.0000 C.3 1 <1> 0.0000 6 C 4.2690 -1.0000 0.0000 C.3 1 <1> 0.0000 7 N 2.5370 -1.0000 0.0000 N.3 1 <1> 0.0000 8 O 2.5370 1.0000 0.0000 O.3 1 <1> 0.0000 9 O 4.2690 2.0000 0.0000 O.3 1 <1> 0.0000 10 C 5.1350 -0.5000 0.0000 C.3 1 <1> 0.0000 11 C 6.0010 -1.0000 0.0000 C.3 1 <1> 0.0000 12 O 6.0010 -2.0000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 10 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 8 1 8 5 6 1 9 5 7 1 10 6 10 1 11 10 11 1 12 11 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Valienamine 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 1.0000 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 0.5000 0.0000 C.3 1 <1> 0.0000 3 C 3.4030 -0.5000 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 -1.0000 0.0000 C.2 1 <1> 0.0000 5 C 5.1350 -0.5000 0.0000 C.2 1 <1> 0.0000 6 C 6.0010 -1.0000 0.0000 C.3 1 <1> 0.0000 7 O 6.0010 -2.0000 0.0000 O.3 1 <1> 0.0000 8 C 5.1350 0.5000 0.0000 C.3 1 <1> 0.0000 9 O 6.0010 1.0000 0.0000 O.3 1 <1> 0.0000 10 N 2.5370 -1.0000 0.0000 N.3 1 <1> 0.0000 11 C 4.2690 1.0000 0.0000 C.3 1 <1> 0.0000 12 O 4.2690 2.0000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 11 1 4 3 4 1 5 3 10 1 6 4 5 2 7 5 6 1 8 5 8 1 9 6 7 1 10 8 9 1 11 8 11 1 12 11 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 1-DEOXYNOJIRIMYCIN 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0010 -1.0000 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 -0.5000 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 -1.0000 0.0000 C.3 1 <1> 0.0000 4 C 3.4030 -0.5000 0.0000 C.3 1 <1> 0.0000 5 C 3.4030 0.5000 0.0000 C.3 1 <1> 0.0000 6 N 4.2690 1.0000 0.0000 N.3 1 <1> 0.0000 7 O 2.5370 -1.0000 0.0000 O.3 1 <1> 0.0000 8 O 4.2690 -2.0000 0.0000 O.3 1 <1> 0.0000 9 C 5.1350 0.5000 0.0000 C.3 1 <1> 0.0000 10 C 6.0010 1.0000 0.0000 C.3 1 <1> 0.0000 11 O 6.0010 2.0000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 9 1 4 3 4 1 5 3 8 1 6 4 5 1 7 4 7 1 8 5 6 1 9 6 9 1 10 9 10 1 11 10 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE DMDP 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.4700 -1.6190 0.0000 O.3 1 <1> 0.0000 2 C 4.0580 -0.8100 0.0000 C.3 1 <1> 0.0000 3 C 5.0580 -0.8100 0.0000 C.3 1 <1> 0.0000 4 C 5.3670 0.1410 0.0000 C.3 1 <1> 0.0000 5 C 6.3180 0.4500 0.0000 C.3 1 <1> 0.0000 6 O 6.5260 1.4280 0.0000 O.3 1 <1> 0.0000 7 N 4.5580 0.7280 0.0000 N.3 1 <1> 0.0000 8 O 5.6450 -1.6190 0.0000 O.3 1 <1> 0.0000 9 C 3.7490 0.1410 0.0000 C.3 1 <1> 0.0000 10 C 2.7980 0.4500 0.0000 C.3 1 <1> 0.0000 11 O 2.5900 1.4280 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 9 1 4 3 4 1 5 3 8 1 6 4 5 1 7 4 7 1 8 5 6 1 9 7 9 1 10 9 10 1 11 10 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE chromopyrrolate 29 33 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.6500 3.0190 0.0000 O.3 1 <1> 0.0000 2 C 6.7520 2.0240 0.0000 C.2 1 <1> 0.0000 3 C 5.9420 1.4380 0.0000 C.2 1 <1> 0.0000 4 C 5.9400 0.4380 0.0000 C.2 1 <1> 0.0000 5 C 6.7480 -0.1510 0.0000 C.2 1 <1> 0.0000 6 C 6.7460 -1.1460 0.0000 C.2 1 <1> 0.0000 7 N 7.6900 -1.4570 0.0000 N.pl3 1 <1> 0.0000 8 C 8.2790 -0.6560 0.0000 C.ar 1 <1> 0.0000 9 C 9.2740 -0.5550 0.0000 C.ar 1 <1> 0.0000 10 C 9.6840 0.3570 0.0000 C.ar 1 <1> 0.0000 11 C 9.0990 1.1680 0.0000 C.ar 1 <1> 0.0000 12 C 8.1040 1.0670 0.0000 C.ar 1 <1> 0.0000 13 C 7.6940 0.1550 0.0000 C.ar 1 <1> 0.0000 14 C 4.9890 0.1300 0.0000 C.2 1 <1> 0.0000 15 C 4.4030 0.9400 0.0000 C.2 1 <1> 0.0000 16 C 3.4030 0.9420 0.0000 C.2 1 <1> 0.0000 17 O 2.9010 0.0770 0.0000 O.2 1 <1> 0.0000 18 O 2.9040 1.8090 0.0000 O.3 1 <1> 0.0000 19 C 4.6780 -0.8200 0.0000 C.2 1 <1> 0.0000 20 C 5.2620 -1.6250 0.0000 C.2 1 <1> 0.0000 21 N 4.6780 -2.4300 0.0000 N.pl3 1 <1> 0.0000 22 C 3.7320 -2.1250 0.0000 C.ar 1 <1> 0.0000 23 C 2.8660 -2.6250 0.0000 C.ar 1 <1> 0.0000 24 C 2.0000 -2.1250 0.0000 C.ar 1 <1> 0.0000 25 C 2.0000 -1.1250 0.0000 C.ar 1 <1> 0.0000 26 C 2.8660 -0.6250 0.0000 C.ar 1 <1> 0.0000 27 C 3.7320 -1.1250 0.0000 C.ar 1 <1> 0.0000 28 N 4.9920 1.7480 0.0000 N.pl3 1 <1> 0.0000 29 O 7.6650 1.6160 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 29 2 4 3 4 2 5 3 28 1 6 4 5 1 7 4 14 1 8 5 6 2 9 5 13 1 10 6 7 1 11 7 8 1 12 8 9 ar 13 8 13 ar 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 12 13 ar 18 14 15 2 19 14 19 1 20 15 16 1 21 15 28 1 22 16 17 2 23 16 18 1 24 19 20 2 25 19 27 1 26 20 21 1 27 21 22 1 28 22 23 ar 29 22 27 ar 30 23 24 ar 31 24 25 ar 32 25 26 ar 33 26 27 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Streptonigrone 35 38 1 0 0 SMALL NO_CHARGES @ATOM 1 O 11.2590 -1.2740 0.0000 O.3 1 <1> 0.0000 2 C 11.2630 -0.2740 0.0000 C.ar 1 <1> 0.0000 3 C 12.1310 0.2230 0.0000 C.ar 1 <1> 0.0000 4 C 12.1350 1.2230 0.0000 C.ar 1 <1> 0.0000 5 C 11.2710 1.7260 0.0000 C.ar 1 <1> 0.0000 6 C 10.4030 1.2300 0.0000 C.ar 1 <1> 0.0000 7 O 13.0030 1.7200 0.0000 O.3 1 <1> 0.0000 8 C 13.0070 2.7200 0.0000 C.3 1 <1> 0.0000 9 O 12.9950 -0.2800 0.0000 O.3 1 <1> 0.0000 10 C 13.8630 0.2160 0.0000 C.3 1 <1> 0.0000 11 C 10.3990 0.2300 0.0000 C.ar 1 <1> 0.0000 12 C 9.5310 -0.2670 0.0000 C.2 1 <1> 0.0000 13 C 9.5270 -1.2670 0.0000 C.2 1 <1> 0.0000 14 C 10.3910 -1.7700 0.0000 C.3 1 <1> 0.0000 15 C 8.6590 -1.7640 0.0000 C.2 1 <1> 0.0000 16 N 7.7950 -1.2600 0.0000 N.am 1 <1> 0.0000 17 C 7.7990 -0.2600 0.0000 C.2 1 <1> 0.0000 18 C 6.9350 0.2430 0.0000 C.ar 1 <1> 0.0000 19 C 6.9350 1.2850 0.0000 C.ar 1 <1> 0.0000 20 C 6.0290 1.7980 0.0000 C.ar 1 <1> 0.0000 21 C 5.1350 1.2640 0.0000 C.ar 1 <1> 0.0000 22 C 4.2690 1.7640 0.0000 C.2 1 <1> 0.0000 23 C 3.4030 1.2640 0.0000 C.2 1 <1> 0.0000 24 C 3.4030 0.2640 0.0000 C.2 1 <1> 0.0000 25 C 4.2690 -0.2360 0.0000 C.2 1 <1> 0.0000 26 O 4.2690 -1.2360 0.0000 O.2 1 <1> 0.0000 27 N 2.5370 -0.2360 0.0000 N.pl3 1 <1> 0.0000 28 O 2.5370 1.7640 0.0000 O.3 1 <1> 0.0000 29 C 2.5370 2.7640 0.0000 C.3 1 <1> 0.0000 30 O 4.2690 2.7640 0.0000 O.2 1 <1> 0.0000 31 C 5.1350 0.2640 0.0000 C.ar 1 <1> 0.0000 32 N 6.0290 -0.2710 0.0000 N.ar 1 <1> 0.0000 33 O 8.6560 -2.7640 0.0000 O.2 1 <1> 0.0000 34 C 8.6670 0.2360 0.0000 C.2 1 <1> 0.0000 35 N 8.6710 1.2360 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 4 7 1 8 5 6 ar 9 6 11 ar 10 7 8 1 11 9 10 1 12 11 12 1 13 12 13 2 14 12 34 1 15 13 14 1 16 13 15 1 17 15 16 am 18 15 33 2 19 16 17 1 20 17 18 1 21 17 34 2 22 18 19 ar 23 18 32 ar 24 19 20 ar 25 20 21 ar 26 21 22 1 27 21 31 ar 28 22 23 1 29 22 30 2 30 23 24 2 31 23 28 1 32 24 25 1 33 24 27 1 34 25 26 2 35 25 31 1 36 28 29 1 37 31 32 ar 38 34 35 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Urauchimycin B 32 33 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.4470 1.9500 0.0000 O.3 1 <1> 0.0000 2 C 7.3130 1.4500 0.0000 C.2 1 <1> 0.0000 3 C 7.6550 0.5110 0.0000 C.3 1 <1> 0.0000 4 C 7.3130 -0.4290 0.0000 C.3 1 <1> 0.0000 5 C 8.0790 -1.0720 0.0000 C.3 1 <1> 0.0000 6 O 6.4470 -0.9290 0.0000 O.3 1 <1> 0.0000 7 C 5.4620 -0.7550 0.0000 C.2 1 <1> 0.0000 8 C 4.8190 0.0110 0.0000 C.3 1 <1> 0.0000 9 C 3.8790 -0.3310 0.0000 C.3 1 <1> 0.0000 10 C 3.7060 -1.3160 0.0000 C.3 1 <1> 0.0000 11 C 2.7660 -1.6580 0.0000 C.3 1 <1> 0.0000 12 C 2.0000 -1.0150 0.0000 C.3 1 <1> 0.0000 13 C 2.5920 -2.6430 0.0000 C.3 1 <1> 0.0000 14 C 4.8190 1.0110 0.0000 C.3 1 <1> 0.0000 15 O 3.8790 1.3530 0.0000 O.3 1 <1> 0.0000 16 O 4.9620 -1.6210 0.0000 O.2 1 <1> 0.0000 17 N 8.6550 0.5110 0.0000 N.am 1 <1> 0.0000 18 C 9.5210 1.0110 0.0000 C.2 1 <1> 0.0000 19 C 10.3870 0.5110 0.0000 C.ar 1 <1> 0.0000 20 C 10.3870 -0.4890 0.0000 C.ar 1 <1> 0.0000 21 C 11.2530 -0.9890 0.0000 C.ar 1 <1> 0.0000 22 C 12.1190 -0.4890 0.0000 C.ar 1 <1> 0.0000 23 C 12.1190 0.5110 0.0000 C.ar 1 <1> 0.0000 24 N 12.9850 1.0110 0.0000 N.am 1 <1> 0.0000 25 C 13.8510 0.5110 0.0000 C.2 1 <1> 0.0000 26 O 14.7170 1.0110 0.0000 O.2 1 <1> 0.0000 27 C 11.2530 1.0110 0.0000 C.ar 1 <1> 0.0000 28 O 11.2530 2.0110 0.0000 O.3 1 <1> 0.0000 29 O 9.5210 2.0110 0.0000 O.2 1 <1> 0.0000 30 O 7.6550 2.3900 0.0000 O.2 1 <1> 0.0000 31 C 5.4620 1.7770 0.0000 C.3 1 <1> 0.0000 32 C 4.9620 2.6430 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 31 1 3 2 3 1 4 2 30 2 5 3 4 1 6 3 17 1 7 4 5 1 8 4 6 1 9 6 7 1 10 7 8 1 11 7 16 2 12 8 9 1 13 8 14 1 14 9 10 1 15 10 11 1 16 11 12 1 17 11 13 1 18 14 15 1 19 14 31 1 20 17 18 am 21 18 19 1 22 18 29 2 23 19 20 ar 24 19 27 ar 25 20 21 ar 26 21 22 ar 27 22 23 ar 28 23 24 1 29 23 27 ar 30 24 25 am 31 25 26 2 32 27 28 1 33 31 32 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Urauchimycin A 32 33 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.8380 1.6480 0.0000 O.3 1 <1> 0.0000 2 C 7.7040 1.1480 0.0000 C.2 1 <1> 0.0000 3 C 8.0460 0.2080 0.0000 C.3 1 <1> 0.0000 4 C 7.7040 -0.7320 0.0000 C.3 1 <1> 0.0000 5 C 8.4700 -1.3750 0.0000 C.3 1 <1> 0.0000 6 O 6.8380 -1.2320 0.0000 O.3 1 <1> 0.0000 7 C 5.8530 -1.0580 0.0000 C.2 1 <1> 0.0000 8 C 5.2100 -0.2920 0.0000 C.3 1 <1> 0.0000 9 C 5.2100 0.7080 0.0000 C.3 1 <1> 0.0000 10 O 4.2700 1.0500 0.0000 O.3 1 <1> 0.0000 11 C 4.2700 -0.6340 0.0000 C.3 1 <1> 0.0000 12 C 3.6280 -1.4000 0.0000 C.3 1 <1> 0.0000 13 C 3.9700 -2.3400 0.0000 C.3 1 <1> 0.0000 14 C 2.6430 -1.2270 0.0000 C.3 1 <1> 0.0000 15 C 2.0000 -1.9930 0.0000 C.3 1 <1> 0.0000 16 O 5.8530 -2.0580 0.0000 O.2 1 <1> 0.0000 17 N 9.0460 0.2080 0.0000 N.am 1 <1> 0.0000 18 C 9.9120 0.7080 0.0000 C.2 1 <1> 0.0000 19 C 10.7780 0.2080 0.0000 C.ar 1 <1> 0.0000 20 C 10.7780 -0.7920 0.0000 C.ar 1 <1> 0.0000 21 C 11.6440 -1.2920 0.0000 C.ar 1 <1> 0.0000 22 C 12.5100 -0.7920 0.0000 C.ar 1 <1> 0.0000 23 C 12.5100 0.2080 0.0000 C.ar 1 <1> 0.0000 24 N 13.3760 0.7080 0.0000 N.am 1 <1> 0.0000 25 C 14.2420 0.2080 0.0000 C.2 1 <1> 0.0000 26 O 15.1080 0.7080 0.0000 O.2 1 <1> 0.0000 27 C 11.6440 0.7080 0.0000 C.ar 1 <1> 0.0000 28 O 11.6440 1.7080 0.0000 O.3 1 <1> 0.0000 29 O 9.9120 1.7080 0.0000 O.2 1 <1> 0.0000 30 O 8.0460 2.0870 0.0000 O.2 1 <1> 0.0000 31 C 5.8530 1.4740 0.0000 C.3 1 <1> 0.0000 32 C 5.3530 2.3400 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 31 1 3 2 3 1 4 2 30 2 5 3 4 1 6 3 17 1 7 4 5 1 8 4 6 1 9 6 7 1 10 7 8 1 11 7 16 2 12 8 9 1 13 8 11 1 14 9 10 1 15 9 31 1 16 11 12 1 17 12 13 1 18 12 14 1 19 14 15 1 20 17 18 am 21 18 19 1 22 18 29 2 23 19 20 ar 24 19 27 ar 25 20 21 ar 26 21 22 ar 27 22 23 ar 28 23 24 1 29 23 27 ar 30 24 25 am 31 25 26 2 32 27 28 1 33 31 32 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 10'-Desmethoxystreptonigrin 35 38 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 2.3220 0.0000 O.3 1 <1> 0.0000 2 C 2.5370 3.3220 0.0000 C.3 1 <1> 0.0000 3 C 3.4030 1.8220 0.0000 C.2 1 <1> 0.0000 4 C 3.4030 0.8220 0.0000 C.2 1 <1> 0.0000 5 C 4.2690 0.3220 0.0000 C.2 1 <1> 0.0000 6 C 5.1350 0.8220 0.0000 C.ar 1 <1> 0.0000 7 C 5.1350 1.8220 0.0000 C.ar 1 <1> 0.0000 8 C 6.0290 2.3570 0.0000 C.ar 1 <1> 0.0000 9 C 6.9350 1.8430 0.0000 C.ar 1 <1> 0.0000 10 C 6.9350 0.8010 0.0000 C.ar 1 <1> 0.0000 11 C 7.7990 0.2980 0.0000 C.2 1 <1> 0.0000 12 C 8.6670 0.7950 0.0000 C.2 1 <1> 0.0000 13 C 9.5310 0.2910 0.0000 C.2 1 <1> 0.0000 14 C 10.3990 0.7880 0.0000 C.2 1 <1> 0.0000 15 C 10.4030 1.7880 0.0000 C.2 1 <1> 0.0000 16 C 11.2710 2.2840 0.0000 C.2 1 <1> 0.0000 17 C 12.1350 1.7810 0.0000 C.2 1 <1> 0.0000 18 C 12.1310 0.7810 0.0000 C.2 1 <1> 0.0000 19 O 12.9950 0.2780 0.0000 O.3 1 <1> 0.0000 20 C 13.8630 0.7740 0.0000 C.3 1 <1> 0.0000 21 C 11.2630 0.2850 0.0000 C.2 1 <1> 0.0000 22 O 11.2590 -0.7150 0.0000 O.2 1 <1> 0.0000 23 C 9.5270 -0.7090 0.0000 C.2 1 <1> 0.0000 24 C 10.3910 -1.2120 0.0000 C.3 1 <1> 0.0000 25 C 8.6590 -1.2050 0.0000 C.2 1 <1> 0.0000 26 C 8.6560 -2.2050 0.0000 C.2 1 <1> 0.0000 27 O 9.5200 -2.7090 0.0000 O.2 1 <1> 0.0000 28 O 7.7880 -2.7020 0.0000 O.3 1 <1> 0.0000 29 N 8.6710 1.7950 0.0000 N.pl3 1 <1> 0.0000 30 N 7.7950 -0.7020 0.0000 N.pl3 1 <1> 0.0000 31 N 6.0290 0.2870 0.0000 N.ar 1 <1> 0.0000 32 O 4.2690 -0.6780 0.0000 O.2 1 <1> 0.0000 33 N 2.5370 0.3220 0.0000 N.pl3 1 <1> 0.0000 34 C 4.2690 2.3220 0.0000 C.2 1 <1> 0.0000 35 O 4.2690 3.3220 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 2 4 3 34 1 5 4 5 1 6 4 33 1 7 5 6 1 8 5 32 2 9 6 7 ar 10 6 31 ar 11 7 8 ar 12 7 34 1 13 8 9 ar 14 9 10 ar 15 10 11 1 16 10 31 ar 17 11 12 2 18 11 30 1 19 12 13 1 20 12 29 1 21 13 14 2 22 13 23 1 23 14 15 1 24 14 21 1 25 15 16 2 26 16 17 1 27 17 18 2 28 18 19 1 29 18 21 1 30 19 20 1 31 21 22 2 32 23 24 1 33 23 25 2 34 25 26 1 35 25 30 1 36 26 27 2 37 26 28 1 38 34 35 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Deisovalerylblastmycin 31 32 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.8540 1.9500 0.0000 O.3 1 <1> 0.0000 2 C 6.7200 1.4500 0.0000 C.2 1 <1> 0.0000 3 C 7.0620 0.5110 0.0000 C.3 1 <1> 0.0000 4 C 6.7200 -0.4290 0.0000 C.3 1 <1> 0.0000 5 C 7.4860 -1.0720 0.0000 C.3 1 <1> 0.0000 6 O 5.8540 -0.9290 0.0000 O.3 1 <1> 0.0000 7 C 4.8700 -0.7550 0.0000 C.2 1 <1> 0.0000 8 C 4.2270 0.0110 0.0000 C.3 1 <1> 0.0000 9 C 3.2870 -0.3310 0.0000 C.3 1 <1> 0.0000 10 C 3.1130 -1.3160 0.0000 C.3 1 <1> 0.0000 11 C 2.1740 -1.6580 0.0000 C.3 1 <1> 0.0000 12 C 2.0000 -2.6430 0.0000 C.3 1 <1> 0.0000 13 C 4.2270 1.0110 0.0000 C.3 1 <1> 0.0000 14 O 3.2870 1.3530 0.0000 O.3 1 <1> 0.0000 15 O 4.3700 -1.6210 0.0000 O.2 1 <1> 0.0000 16 N 8.0620 0.5110 0.0000 N.am 1 <1> 0.0000 17 C 8.9280 1.0110 0.0000 C.2 1 <1> 0.0000 18 C 9.7940 0.5110 0.0000 C.ar 1 <1> 0.0000 19 C 9.7940 -0.4890 0.0000 C.ar 1 <1> 0.0000 20 C 10.6600 -0.9890 0.0000 C.ar 1 <1> 0.0000 21 C 11.5260 -0.4890 0.0000 C.ar 1 <1> 0.0000 22 C 11.5260 0.5110 0.0000 C.ar 1 <1> 0.0000 23 N 12.3920 1.0110 0.0000 N.am 1 <1> 0.0000 24 C 13.2580 0.5110 0.0000 C.2 1 <1> 0.0000 25 O 14.1240 1.0110 0.0000 O.2 1 <1> 0.0000 26 C 10.6600 1.0110 0.0000 C.ar 1 <1> 0.0000 27 O 10.6600 2.0110 0.0000 O.3 1 <1> 0.0000 28 O 8.9280 2.0110 0.0000 O.2 1 <1> 0.0000 29 O 7.0620 2.3900 0.0000 O.2 1 <1> 0.0000 30 C 4.8700 1.7770 0.0000 C.3 1 <1> 0.0000 31 C 4.3700 2.6430 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 30 1 3 2 3 1 4 2 29 2 5 3 4 1 6 3 16 1 7 4 5 1 8 4 6 1 9 6 7 1 10 7 8 1 11 7 15 2 12 8 9 1 13 8 13 1 14 9 10 1 15 10 11 1 16 11 12 1 17 13 14 1 18 13 30 1 19 16 17 am 20 17 18 1 21 17 28 2 22 18 19 ar 23 18 26 ar 24 19 20 ar 25 20 21 ar 26 21 22 ar 27 22 23 1 28 22 26 ar 29 23 24 am 30 24 25 2 31 26 27 1 32 30 31 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Fibrostatin D 28 29 1 0 0 SMALL NO_CHARGES @ATOM 1 S 6.3300 -0.3620 0.0000 S.3 1 <1> 0.0000 2 C 5.4640 -0.8620 0.0000 C.3 1 <1> 0.0000 3 C 4.5980 -0.3620 0.0000 C.3 1 <1> 0.0000 4 C 4.5980 0.6380 0.0000 C.2 1 <1> 0.0000 5 O 5.4640 1.1380 0.0000 O.2 1 <1> 0.0000 6 O 3.7320 1.1380 0.0000 O.3 1 <1> 0.0000 7 N 3.7320 -0.8620 0.0000 N.am 1 <1> 0.0000 8 C 2.8660 -0.3620 0.0000 C.2 1 <1> 0.0000 9 C 2.0000 -0.8620 0.0000 C.3 1 <1> 0.0000 10 O 2.8660 0.6380 0.0000 O.2 1 <1> 0.0000 11 C 7.1960 -0.8620 0.0000 C.3 1 <1> 0.0000 12 C 8.0620 -0.3620 0.0000 C.ar 1 <1> 0.0000 13 C 8.0620 0.6380 0.0000 C.ar 1 <1> 0.0000 14 C 8.9280 1.1380 0.0000 C.ar 1 <1> 0.0000 15 C 9.7940 0.6380 0.0000 C.ar 1 <1> 0.0000 16 C 10.6880 1.1720 0.0000 C.2 1 <1> 0.0000 17 C 11.5940 0.6580 0.0000 C.2 1 <1> 0.0000 18 C 11.5940 -0.3830 0.0000 C.2 1 <1> 0.0000 19 C 12.4580 -0.8860 0.0000 C.3 1 <1> 0.0000 20 C 10.6880 -0.8970 0.0000 C.2 1 <1> 0.0000 21 O 10.6770 -1.8970 0.0000 O.2 1 <1> 0.0000 22 O 12.4580 1.1620 0.0000 O.3 1 <1> 0.0000 23 C 13.3260 0.6650 0.0000 C.3 1 <1> 0.0000 24 O 10.6770 2.1720 0.0000 O.2 1 <1> 0.0000 25 C 9.7940 -0.3620 0.0000 C.ar 1 <1> 0.0000 26 O 7.1960 1.1380 0.0000 O.3 1 <1> 0.0000 27 C 8.9280 -0.8620 0.0000 C.ar 1 <1> 0.0000 28 O 8.9280 -1.8620 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 2 7 4 6 1 8 7 8 am 9 8 9 1 10 8 10 2 11 11 12 1 12 12 13 ar 13 12 27 ar 14 13 14 ar 15 13 26 1 16 14 15 ar 17 15 16 1 18 15 25 ar 19 16 17 1 20 16 24 2 21 17 18 2 22 17 22 1 23 18 19 1 24 18 20 1 25 20 21 2 26 20 25 1 27 22 23 1 28 25 27 ar 29 27 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Fibrostatin E 28 29 1 0 0 SMALL NO_CHARGES @ATOM 1 S 6.3300 -0.3620 0.0000 S.3 1 <1> 0.0000 2 C 5.4640 -0.8620 0.0000 C.3 1 <1> 0.0000 3 C 4.5980 -0.3620 0.0000 C.3 1 <1> 0.0000 4 C 4.5980 0.6380 0.0000 C.2 1 <1> 0.0000 5 O 5.4640 1.1380 0.0000 O.2 1 <1> 0.0000 6 O 3.7320 1.1380 0.0000 O.3 1 <1> 0.0000 7 N 3.7320 -0.8620 0.0000 N.am 1 <1> 0.0000 8 C 2.8660 -0.3620 0.0000 C.2 1 <1> 0.0000 9 C 2.0000 -0.8620 0.0000 C.3 1 <1> 0.0000 10 O 2.8660 0.6380 0.0000 O.2 1 <1> 0.0000 11 C 7.1960 -0.8620 0.0000 C.3 1 <1> 0.0000 12 C 8.0620 -0.3620 0.0000 C.ar 1 <1> 0.0000 13 C 8.0620 0.6380 0.0000 C.ar 1 <1> 0.0000 14 C 8.9280 1.1380 0.0000 C.ar 1 <1> 0.0000 15 C 9.7940 0.6380 0.0000 C.ar 1 <1> 0.0000 16 C 10.6880 1.1720 0.0000 C.2 1 <1> 0.0000 17 C 11.5940 0.6580 0.0000 C.2 1 <1> 0.0000 18 C 11.5940 -0.3830 0.0000 C.2 1 <1> 0.0000 19 C 12.4580 -0.8860 0.0000 C.3 1 <1> 0.0000 20 O 13.3260 -0.3900 0.0000 O.3 1 <1> 0.0000 21 C 10.6880 -0.8970 0.0000 C.2 1 <1> 0.0000 22 O 10.6770 -1.8970 0.0000 O.2 1 <1> 0.0000 23 O 10.6770 2.1720 0.0000 O.2 1 <1> 0.0000 24 C 9.7940 -0.3620 0.0000 C.ar 1 <1> 0.0000 25 O 7.1960 1.1380 0.0000 O.3 1 <1> 0.0000 26 C 7.1960 2.1380 0.0000 C.3 1 <1> 0.0000 27 C 8.9280 -0.8620 0.0000 C.ar 1 <1> 0.0000 28 O 8.9280 -1.8620 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 2 7 4 6 1 8 7 8 am 9 8 9 1 10 8 10 2 11 11 12 1 12 12 13 ar 13 12 27 ar 14 13 14 ar 15 13 25 1 16 14 15 ar 17 15 16 1 18 15 24 ar 19 16 17 1 20 16 23 2 21 17 18 2 22 18 19 1 23 18 21 1 24 19 20 1 25 21 22 2 26 21 24 1 27 24 27 ar 28 25 26 1 29 27 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE GRANATICIN 32 37 1 0 0 SMALL NO_CHARGES @ATOM 1 O 10.9700 0.6790 0.0000 O.3 1 <1> 0.0000 2 C 11.2290 1.6450 0.0000 C.3 1 <1> 0.0000 3 C 12.0950 2.1450 0.0000 C.3 1 <1> 0.0000 4 C 9.3970 2.4040 0.0000 C.3 1 <1> 0.0000 5 C 6.9060 1.3040 0.0000 C.2 1 <1> 0.0000 6 C 5.8650 1.3200 0.0000 C.2 1 <1> 0.0000 7 C 5.3370 0.4220 0.0000 C.ar 1 <1> 0.0000 8 C 4.2520 0.4390 0.0000 C.ar 1 <1> 0.0000 9 C 3.7030 -0.4970 0.0000 C.ar 1 <1> 0.0000 10 C 2.5730 -0.4790 0.0000 C.3 1 <1> 0.0000 11 C 2.0830 0.3920 0.0000 C.3 1 <1> 0.0000 12 O 2.0000 -1.4540 0.0000 O.3 1 <1> 0.0000 13 C 2.5650 -2.4320 0.0000 C.3 1 <1> 0.0000 14 C 2.2290 -3.5040 0.0000 C.3 1 <1> 0.0000 15 C 3.1440 -4.1570 0.0000 C.2 1 <1> 0.0000 16 O 3.1510 -5.1570 0.0000 O.2 1 <1> 0.0000 17 O 4.0480 -3.4900 0.0000 O.3 1 <1> 0.0000 18 C 3.6950 -2.4240 0.0000 C.3 1 <1> 0.0000 19 C 4.2450 -1.4360 0.0000 C.ar 1 <1> 0.0000 20 C 5.3300 -1.4280 0.0000 C.ar 1 <1> 0.0000 21 O 5.8400 -2.2880 0.0000 O.3 1 <1> 0.0000 22 O 3.7620 1.3100 0.0000 O.3 1 <1> 0.0000 23 C 5.8580 -0.4800 0.0000 C.ar 1 <1> 0.0000 24 C 6.9000 -0.4720 0.0000 C.2 1 <1> 0.0000 25 O 7.4100 -1.3320 0.0000 O.2 1 <1> 0.0000 26 O 5.3750 2.1920 0.0000 O.2 1 <1> 0.0000 27 C 7.4060 0.4380 0.0000 C.2 1 <1> 0.0000 28 C 9.0270 3.7530 0.0000 C.3 1 <1> 0.0000 29 C 8.1610 3.2530 0.0000 C.3 1 <1> 0.0000 30 O 9.2860 4.7180 0.0000 O.3 1 <1> 0.0000 31 O 9.6560 3.3700 0.0000 O.3 1 <1> 0.0000 32 C 9.1380 1.4380 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 32 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 28 1 7 4 31 1 8 5 6 1 9 5 27 2 10 6 7 1 11 6 26 2 12 7 8 ar 13 7 23 ar 14 8 9 ar 15 8 22 1 16 9 10 1 17 9 19 ar 18 10 11 1 19 10 12 1 20 12 13 1 21 13 14 1 22 13 18 1 23 14 15 1 24 15 16 2 25 15 17 1 26 17 18 1 27 18 19 1 28 19 20 ar 29 20 21 1 30 20 23 ar 31 23 24 1 32 24 25 2 33 24 27 1 34 27 32 1 35 28 29 1 36 28 30 1 37 29 32 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Isopenicillin N 24 25 1 0 0 SMALL NO_CHARGES @ATOM 1 S 11.0850 0.5890 0.0000 S.3 1 <1> 0.0000 2 C 11.6730 -0.2200 0.0000 C.3 1 <1> 0.0000 3 C 12.4820 -0.8080 0.0000 C.3 1 <1> 0.0000 4 C 12.4820 0.3680 0.0000 C.3 1 <1> 0.0000 5 C 11.0850 -1.0290 0.0000 C.3 1 <1> 0.0000 6 C 11.3940 -1.9800 0.0000 C.2 1 <1> 0.0000 7 O 12.3720 -2.1880 0.0000 O.2 1 <1> 0.0000 8 O 10.7250 -2.7230 0.0000 O.3 1 <1> 0.0000 9 N 10.1340 -0.7200 0.0000 N.am 1 <1> 0.0000 10 C 9.1260 -0.7240 0.0000 C.2 1 <1> 0.0000 11 C 9.1260 0.2840 0.0000 C.3 1 <1> 0.0000 12 N 8.4200 0.9920 0.0000 N.am 1 <1> 0.0000 13 C 7.4540 0.7360 0.0000 C.2 1 <1> 0.0000 14 C 6.7480 1.4440 0.0000 C.3 1 <1> 0.0000 15 C 5.7820 1.1870 0.0000 C.3 1 <1> 0.0000 16 C 5.0760 1.8960 0.0000 C.3 1 <1> 0.0000 17 C 4.1100 1.6390 0.0000 C.3 1 <1> 0.0000 18 C 3.4040 2.3480 0.0000 C.2 1 <1> 0.0000 19 O 3.6650 3.3130 0.0000 O.2 1 <1> 0.0000 20 O 2.4380 2.0910 0.0000 O.3 1 <1> 0.0000 21 N 3.8490 0.6740 0.0000 N.3 1 <1> 0.0000 22 O 7.1930 -0.2300 0.0000 O.2 1 <1> 0.0000 23 O 8.4200 -1.4330 0.0000 O.2 1 <1> 0.0000 24 C 10.1340 0.2800 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 24 1 3 2 3 1 4 2 4 1 5 2 5 1 6 5 6 1 7 5 9 1 8 6 7 2 9 6 8 1 10 9 10 am 11 9 24 1 12 10 11 1 13 10 23 2 14 11 12 1 15 11 24 1 16 12 13 am 17 13 14 1 18 13 22 2 19 14 15 1 20 15 16 1 21 16 17 1 22 17 18 1 23 17 21 1 24 18 19 2 25 18 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Penicillin N 24 25 1 0 0 SMALL NO_CHARGES @ATOM 1 S 11.0850 0.5890 0.0000 S.3 1 <1> 0.0000 2 C 11.6730 -0.2200 0.0000 C.3 1 <1> 0.0000 3 C 12.4820 -0.8080 0.0000 C.3 1 <1> 0.0000 4 C 12.4820 0.3680 0.0000 C.3 1 <1> 0.0000 5 C 11.0850 -1.0290 0.0000 C.3 1 <1> 0.0000 6 C 11.3940 -1.9800 0.0000 C.2 1 <1> 0.0000 7 O 12.3720 -2.1880 0.0000 O.2 1 <1> 0.0000 8 O 10.7250 -2.7230 0.0000 O.3 1 <1> 0.0000 9 N 10.1340 -0.7200 0.0000 N.am 1 <1> 0.0000 10 C 9.1260 -0.7240 0.0000 C.2 1 <1> 0.0000 11 C 9.1260 0.2840 0.0000 C.3 1 <1> 0.0000 12 N 8.4200 0.9920 0.0000 N.am 1 <1> 0.0000 13 C 7.4540 0.7360 0.0000 C.2 1 <1> 0.0000 14 C 6.7480 1.4440 0.0000 C.3 1 <1> 0.0000 15 C 5.7820 1.1870 0.0000 C.3 1 <1> 0.0000 16 C 5.0760 1.8960 0.0000 C.3 1 <1> 0.0000 17 C 4.1100 1.6390 0.0000 C.3 1 <1> 0.0000 18 C 3.4040 2.3480 0.0000 C.2 1 <1> 0.0000 19 O 3.6650 3.3130 0.0000 O.2 1 <1> 0.0000 20 O 2.4380 2.0910 0.0000 O.3 1 <1> 0.0000 21 N 3.8490 0.6740 0.0000 N.3 1 <1> 0.0000 22 O 7.1930 -0.2300 0.0000 O.2 1 <1> 0.0000 23 O 8.4200 -1.4330 0.0000 O.2 1 <1> 0.0000 24 C 10.1340 0.2800 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 24 1 3 2 3 1 4 2 4 1 5 2 5 1 6 5 6 1 7 5 9 1 8 6 7 2 9 6 8 1 10 9 10 am 11 9 24 1 12 10 11 1 13 10 23 2 14 11 12 1 15 11 24 1 16 12 13 am 17 13 14 1 18 13 22 2 19 14 15 1 20 15 16 1 21 16 17 1 22 17 18 1 23 17 21 1 24 18 19 2 25 18 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE futalosine 30 33 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.4030 -0.6620 0.0000 O.3 1 <1> 0.0000 2 C 4.9890 -1.4720 0.0000 C.3 1 <1> 0.0000 3 C 5.9400 -1.1640 0.0000 C.3 1 <1> 0.0000 4 C 5.9420 -0.1640 0.0000 C.3 1 <1> 0.0000 5 O 6.7520 0.4220 0.0000 O.3 1 <1> 0.0000 6 O 6.7480 -1.7540 0.0000 O.3 1 <1> 0.0000 7 N 4.6780 -2.4220 0.0000 N.pl3 1 <1> 0.0000 8 C 5.2620 -3.2270 0.0000 C.2 1 <1> 0.0000 9 N 4.6780 -4.0320 0.0000 N.2 1 <1> 0.0000 10 C 3.7320 -3.7270 0.0000 C.2 1 <1> 0.0000 11 C 2.8660 -4.2270 0.0000 C.2 1 <1> 0.0000 12 N 2.0000 -3.7270 0.0000 N.2 1 <1> 0.0000 13 C 2.0000 -2.7270 0.0000 C.2 1 <1> 0.0000 14 N 2.8660 -2.2270 0.0000 N.pl3 1 <1> 0.0000 15 O 2.8660 -5.2270 0.0000 O.2 1 <1> 0.0000 16 C 3.7320 -2.7270 0.0000 C.2 1 <1> 0.0000 17 C 4.9920 0.1460 0.0000 C.3 1 <1> 0.0000 18 C 4.6840 1.0980 0.0000 C.3 1 <1> 0.0000 19 C 5.3550 1.8400 0.0000 C.3 1 <1> 0.0000 20 C 5.0470 2.7910 0.0000 C.2 1 <1> 0.0000 21 C 5.7180 3.5330 0.0000 C.ar 1 <1> 0.0000 22 C 5.4100 4.4850 0.0000 C.ar 1 <1> 0.0000 23 C 6.0810 5.2270 0.0000 C.ar 1 <1> 0.0000 24 C 7.0590 5.0170 0.0000 C.ar 1 <1> 0.0000 25 C 7.3660 4.0660 0.0000 C.ar 1 <1> 0.0000 26 C 8.3440 3.8560 0.0000 C.2 1 <1> 0.0000 27 O 8.6510 2.9050 0.0000 O.2 1 <1> 0.0000 28 O 9.0140 4.5980 0.0000 O.3 1 <1> 0.0000 29 C 6.6960 3.3240 0.0000 C.ar 1 <1> 0.0000 30 O 4.0700 3.0010 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 17 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 6 1 7 4 5 1 8 4 17 1 9 7 8 1 10 7 16 1 11 8 9 2 12 9 10 1 13 10 11 1 14 10 16 2 15 11 12 1 16 11 15 2 17 12 13 2 18 13 14 1 19 14 16 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 20 30 2 25 21 22 ar 26 21 29 ar 27 22 23 ar 28 23 24 ar 29 24 25 ar 30 25 26 1 31 25 29 ar 32 26 27 2 33 26 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Kinamycin E 30 33 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.4590 -0.5600 0.0000 O.3 1 <1> 0.0000 2 C 3.4110 -0.2550 0.0000 C.3 1 <1> 0.0000 3 C 2.6710 0.4170 0.0000 C.3 1 <1> 0.0000 4 C 3.7300 -1.2400 0.0000 C.3 1 <1> 0.0000 5 C 4.7450 -1.4490 0.0000 C.3 1 <1> 0.0000 6 C 5.4260 -0.6690 0.0000 C.2 1 <1> 0.0000 7 C 6.4200 -0.6720 0.0000 C.2 1 <1> 0.0000 8 C 7.0900 -1.4150 0.0000 C.2 1 <1> 0.0000 9 C 8.0680 -1.2070 0.0000 C.ar 1 <1> 0.0000 10 C 8.7530 -1.9920 0.0000 C.ar 1 <1> 0.0000 11 C 9.7730 -1.7830 0.0000 C.ar 1 <1> 0.0000 12 C 10.0950 -0.7920 0.0000 C.ar 1 <1> 0.0000 13 C 9.3920 -0.0240 0.0000 C.ar 1 <1> 0.0000 14 O 9.6900 0.9310 0.0000 O.3 1 <1> 0.0000 15 C 8.3770 -0.2560 0.0000 C.ar 1 <1> 0.0000 16 C 7.7080 0.4870 0.0000 C.2 1 <1> 0.0000 17 O 8.0170 1.4380 0.0000 O.2 1 <1> 0.0000 18 O 6.7800 -2.3660 0.0000 O.2 1 <1> 0.0000 19 C 6.7290 0.2790 0.0000 C.2 1 <1> 0.0000 20 N 5.9240 0.8620 0.0000 N.pl3 1 <1> 0.0000 21 C 5.9220 1.8620 0.0000 C.1 1 <1> 0.0000 22 N 5.9200 2.8620 0.0000 N.1 1 <1> 0.0000 23 C 5.1200 0.2760 0.0000 C.2 1 <1> 0.0000 24 O 5.0640 -2.3960 0.0000 O.3 1 <1> 0.0000 25 O 3.0640 -1.9860 0.0000 O.3 1 <1> 0.0000 26 C 4.1110 0.5080 0.0000 C.3 1 <1> 0.0000 27 O 3.8140 1.4630 0.0000 O.3 1 <1> 0.0000 28 C 2.8380 1.6830 0.0000 C.2 1 <1> 0.0000 29 C 2.5410 2.6380 0.0000 C.3 1 <1> 0.0000 30 O 2.1600 0.9480 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 26 1 5 4 5 1 6 4 25 1 7 5 6 1 8 5 24 1 9 6 7 1 10 6 23 2 11 7 8 1 12 7 19 2 13 8 9 1 14 8 18 2 15 9 10 ar 16 9 15 ar 17 10 11 ar 18 11 12 ar 19 12 13 ar 20 13 14 1 21 13 15 ar 22 15 16 1 23 16 17 2 24 16 19 1 25 19 20 1 26 20 21 1 27 20 23 1 28 21 22 3 29 23 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 28 30 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Vulgamycin 32 36 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1650 -2.7140 0.0000 O.3 1 <1> 0.0000 2 C 5.9580 -2.7140 0.0000 C.2 1 <1> 0.0000 3 C 6.2030 -1.9590 0.0000 C.3 1 <1> 0.0000 4 C 6.8920 -1.2990 0.0000 C.3 1 <1> 0.0000 5 C 7.8920 -1.3340 0.0000 C.2 1 <1> 0.0000 6 C 8.3620 -2.2170 0.0000 C.ar 1 <1> 0.0000 7 C 7.8320 -3.0650 0.0000 C.ar 1 <1> 0.0000 8 C 8.3020 -3.9480 0.0000 C.ar 1 <1> 0.0000 9 C 9.3010 -3.9820 0.0000 C.ar 1 <1> 0.0000 10 C 9.8310 -3.1340 0.0000 C.ar 1 <1> 0.0000 11 C 9.3610 -2.2510 0.0000 C.ar 1 <1> 0.0000 12 O 8.4220 -0.4860 0.0000 O.2 1 <1> 0.0000 13 C 5.9580 -0.2720 0.0000 C.3 1 <1> 0.0000 14 C 6.2030 -1.0260 0.0000 C.3 1 <1> 0.0000 15 O 7.1130 -0.6120 0.0000 O.3 1 <1> 0.0000 16 C 5.1650 -0.2720 0.0000 C.3 1 <1> 0.0000 17 C 4.5770 0.5370 0.0000 C.2 1 <1> 0.0000 18 C 4.9840 1.4510 0.0000 C.2 1 <1> 0.0000 19 C 4.3960 2.2600 0.0000 C.2 1 <1> 0.0000 20 C 3.4010 2.1550 0.0000 C.2 1 <1> 0.0000 21 C 2.9940 1.2420 0.0000 C.2 1 <1> 0.0000 22 O 2.0000 1.1370 0.0000 O.2 1 <1> 0.0000 23 O 4.8020 3.1730 0.0000 O.3 1 <1> 0.0000 24 C 4.2150 3.9820 0.0000 C.3 1 <1> 0.0000 25 O 3.5820 0.4330 0.0000 O.3 1 <1> 0.0000 26 O 6.3620 0.6430 0.0000 O.3 1 <1> 0.0000 27 C 4.9200 -1.0260 0.0000 C.3 1 <1> 0.0000 28 C 4.1950 -1.5110 0.0000 C.3 1 <1> 0.0000 29 O 4.1220 -0.4230 0.0000 O.3 1 <1> 0.0000 30 O 7.0500 -2.4910 0.0000 O.3 1 <1> 0.0000 31 O 6.5460 -3.5220 0.0000 O.2 1 <1> 0.0000 32 C 4.9200 -1.9590 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 32 1 3 2 3 1 4 2 31 2 5 3 4 1 6 3 27 1 7 3 30 1 8 4 5 1 9 4 13 1 10 5 6 1 11 5 12 2 12 6 7 ar 13 6 11 ar 14 7 8 ar 15 8 9 ar 16 9 10 ar 17 10 11 ar 18 13 14 1 19 13 16 1 20 13 26 1 21 14 15 1 22 14 32 1 23 16 17 1 24 16 27 1 25 17 18 2 26 17 25 1 27 18 19 1 28 19 20 2 29 19 23 1 30 20 21 1 31 21 22 2 32 21 25 1 33 23 24 1 34 27 28 1 35 27 29 1 36 28 32 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Oxanosine 20 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.8060 0.7370 0.0000 O.3 1 <1> 0.0000 2 C 6.3950 1.5450 0.0000 C.3 1 <1> 0.0000 3 C 6.0870 2.4960 0.0000 C.3 1 <1> 0.0000 4 O 6.7580 3.2380 0.0000 O.3 1 <1> 0.0000 5 C 7.3450 1.2340 0.0000 C.3 1 <1> 0.0000 6 C 7.3440 0.2340 0.0000 C.3 1 <1> 0.0000 7 O 8.1520 -0.3550 0.0000 O.3 1 <1> 0.0000 8 O 8.1550 1.8210 0.0000 O.3 1 <1> 0.0000 9 C 6.3920 -0.0730 0.0000 C.3 1 <1> 0.0000 10 N 6.0810 -1.0240 0.0000 N.pl3 1 <1> 0.0000 11 C 6.6650 -1.8280 0.0000 C.2 1 <1> 0.0000 12 N 6.0810 -2.6330 0.0000 N.2 1 <1> 0.0000 13 C 5.1350 -2.3280 0.0000 C.2 1 <1> 0.0000 14 C 4.2690 -2.8280 0.0000 C.2 1 <1> 0.0000 15 O 4.2690 -3.8280 0.0000 O.2 1 <1> 0.0000 16 O 3.4030 -2.3280 0.0000 O.3 1 <1> 0.0000 17 C 3.4030 -1.3280 0.0000 C.2 1 <1> 0.0000 18 N 2.5370 -0.8280 0.0000 N.pl3 1 <1> 0.0000 19 N 4.2690 -0.8280 0.0000 N.2 1 <1> 0.0000 20 C 5.1350 -1.3280 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 5 1 5 3 4 1 6 5 6 1 7 5 8 1 8 6 7 1 9 6 9 1 10 9 10 1 11 10 11 1 12 10 20 1 13 11 12 2 14 12 13 1 15 13 14 1 16 13 20 2 17 14 15 2 18 14 16 1 19 16 17 1 20 17 18 1 21 17 19 2 22 19 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Eurystatin B 33 33 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.1470 -4.3490 0.0000 O.2 1 <1> 0.0000 2 C 2.9700 -3.7810 0.0000 C.2 1 <1> 0.0000 3 C 3.7190 -4.4440 0.0000 C.3 1 <1> 0.0000 4 C 3.2540 -5.3300 0.0000 C.3 1 <1> 0.0000 5 C 3.7880 -6.1750 0.0000 C.3 1 <1> 0.0000 6 C 4.7880 -6.1340 0.0000 C.3 1 <1> 0.0000 7 C 3.3240 -7.0600 0.0000 C.3 1 <1> 0.0000 8 N 4.6900 -4.6830 0.0000 N.am 1 <1> 0.0000 9 C 5.6600 -4.4440 0.0000 C.2 1 <1> 0.0000 10 C 6.4090 -3.7810 0.0000 C.2 1 <1> 0.0000 11 C 6.7640 -2.8460 0.0000 C.3 1 <1> 0.0000 12 C 7.7560 -2.9660 0.0000 C.3 1 <1> 0.0000 13 N 6.6430 -1.8530 0.0000 N.am 1 <1> 0.0000 14 C 6.0750 -1.0300 0.0000 C.2 1 <1> 0.0000 15 C 5.1900 -0.5660 0.0000 C.3 1 <1> 0.0000 16 C 4.1900 -0.5660 0.0000 C.3 1 <1> 0.0000 17 C 3.3040 -1.0300 0.0000 C.3 1 <1> 0.0000 18 C 2.7360 -1.8530 0.0000 C.3 1 <1> 0.0000 19 N 5.4290 0.4060 0.0000 N.am 1 <1> 0.0000 20 C 4.7080 1.0980 0.0000 C.2 1 <1> 0.0000 21 C 4.9470 2.0690 0.0000 C.2 1 <1> 0.0000 22 C 4.2260 2.7620 0.0000 C.2 1 <1> 0.0000 23 C 4.4650 3.7330 0.0000 C.3 1 <1> 0.0000 24 C 3.7440 4.4260 0.0000 C.3 1 <1> 0.0000 25 C 3.9830 5.3960 0.0000 C.3 1 <1> 0.0000 26 C 4.9440 5.6750 0.0000 C.3 1 <1> 0.0000 27 C 3.2620 6.0890 0.0000 C.3 1 <1> 0.0000 28 C 3.5010 7.0600 0.0000 C.3 1 <1> 0.0000 29 O 3.7470 0.8200 0.0000 O.2 1 <1> 0.0000 30 O 6.7380 -0.2820 0.0000 O.2 1 <1> 0.0000 31 O 7.2320 -4.3490 0.0000 O.2 1 <1> 0.0000 32 O 6.1250 -5.3300 0.0000 O.2 1 <1> 0.0000 33 N 2.6160 -2.8460 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 33 am 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 5 7 1 9 8 9 am 10 9 10 1 11 9 32 2 12 10 11 1 13 10 31 2 14 11 12 1 15 11 13 1 16 13 14 am 17 14 15 1 18 14 30 2 19 15 16 1 20 15 19 1 21 16 17 1 22 17 18 1 23 18 33 1 24 19 20 am 25 20 21 1 26 20 29 2 27 21 22 2 28 22 23 1 29 23 24 1 30 24 25 1 31 25 26 1 32 25 27 1 33 27 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Eurystatin A 32 32 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.1470 -3.8640 0.0000 O.2 1 <1> 0.0000 2 C 2.9700 -3.2950 0.0000 C.2 1 <1> 0.0000 3 C 3.7190 -3.9590 0.0000 C.3 1 <1> 0.0000 4 C 3.2540 -4.8440 0.0000 C.3 1 <1> 0.0000 5 C 3.7880 -5.6890 0.0000 C.3 1 <1> 0.0000 6 C 4.7880 -5.6490 0.0000 C.3 1 <1> 0.0000 7 C 3.3240 -6.5750 0.0000 C.3 1 <1> 0.0000 8 N 4.6900 -4.1980 0.0000 N.am 1 <1> 0.0000 9 C 5.6600 -3.9590 0.0000 C.2 1 <1> 0.0000 10 C 6.4090 -3.2950 0.0000 C.2 1 <1> 0.0000 11 C 6.7640 -2.3600 0.0000 C.3 1 <1> 0.0000 12 C 7.7560 -2.4810 0.0000 C.3 1 <1> 0.0000 13 N 6.6430 -1.3680 0.0000 N.am 1 <1> 0.0000 14 C 6.0750 -0.5450 0.0000 C.2 1 <1> 0.0000 15 C 5.1900 -0.0800 0.0000 C.3 1 <1> 0.0000 16 C 4.1900 -0.0800 0.0000 C.3 1 <1> 0.0000 17 C 3.3040 -0.5450 0.0000 C.3 1 <1> 0.0000 18 C 2.7360 -1.3680 0.0000 C.3 1 <1> 0.0000 19 N 5.4290 0.8910 0.0000 N.am 1 <1> 0.0000 20 C 4.7080 1.5840 0.0000 C.2 1 <1> 0.0000 21 C 4.9470 2.5550 0.0000 C.2 1 <1> 0.0000 22 C 4.2260 3.2470 0.0000 C.2 1 <1> 0.0000 23 C 4.4650 4.2180 0.0000 C.3 1 <1> 0.0000 24 C 3.7440 4.9110 0.0000 C.3 1 <1> 0.0000 25 C 3.9830 5.8820 0.0000 C.3 1 <1> 0.0000 26 C 4.9440 6.1600 0.0000 C.3 1 <1> 0.0000 27 C 3.2620 6.5750 0.0000 C.3 1 <1> 0.0000 28 O 3.7470 1.3050 0.0000 O.2 1 <1> 0.0000 29 O 6.7380 0.2040 0.0000 O.2 1 <1> 0.0000 30 O 7.2320 -3.8640 0.0000 O.2 1 <1> 0.0000 31 O 6.1250 -4.8440 0.0000 O.2 1 <1> 0.0000 32 N 2.6160 -2.3600 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 32 am 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 5 7 1 9 8 9 am 10 9 10 1 11 9 31 2 12 10 11 1 13 10 30 2 14 11 12 1 15 11 13 1 16 13 14 am 17 14 15 1 18 14 29 2 19 15 16 1 20 15 19 1 21 16 17 1 22 17 18 1 23 18 32 1 24 19 20 am 25 20 21 1 26 20 28 2 27 21 22 2 28 22 23 1 29 23 24 1 30 24 25 1 31 25 26 1 32 25 27 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE tetracenoquinocin 35 39 1 0 0 SMALL NO_CHARGES @ATOM 1 O 9.1000 2.0390 0.0000 O.3 1 <1> 0.0000 2 C 9.1120 1.0390 0.0000 C.3 1 <1> 0.0000 3 C 9.9840 0.5490 0.0000 C.3 1 <1> 0.0000 4 C 10.8440 1.0590 0.0000 C.3 1 <1> 0.0000 5 C 10.8320 2.0590 0.0000 C.3 1 <1> 0.0000 6 O 11.6920 2.5690 0.0000 O.3 1 <1> 0.0000 7 O 11.7160 0.5690 0.0000 O.3 1 <1> 0.0000 8 O 9.9950 -0.4510 0.0000 O.3 1 <1> 0.0000 9 C 10.8670 -0.9410 0.0000 C.3 1 <1> 0.0000 10 O 8.2520 0.5290 0.0000 O.3 1 <1> 0.0000 11 C 8.2630 -0.4710 0.0000 C.ar 1 <1> 0.0000 12 C 9.2070 -1.0060 0.0000 C.ar 1 <1> 0.0000 13 C 9.2070 -2.0910 0.0000 C.ar 1 <1> 0.0000 14 C 10.0710 -2.5950 0.0000 C.3 1 <1> 0.0000 15 C 8.2630 -2.6260 0.0000 C.ar 1 <1> 0.0000 16 C 7.3320 -2.0700 0.0000 C.ar 1 <1> 0.0000 17 C 6.4260 -2.5830 0.0000 C.ar 1 <1> 0.0000 18 C 5.5320 -2.0490 0.0000 C.ar 1 <1> 0.0000 19 C 4.6660 -2.5490 0.0000 C.2 1 <1> 0.0000 20 C 3.8000 -2.0490 0.0000 C.ar 1 <1> 0.0000 21 C 2.9060 -2.5830 0.0000 C.ar 1 <1> 0.0000 22 C 2.0000 -2.0700 0.0000 C.ar 1 <1> 0.0000 23 C 2.0000 -1.0280 0.0000 C.ar 1 <1> 0.0000 24 C 2.9060 -0.5140 0.0000 C.ar 1 <1> 0.0000 25 O 2.9180 0.4860 0.0000 O.3 1 <1> 0.0000 26 C 3.8000 -1.0490 0.0000 C.ar 1 <1> 0.0000 27 C 4.6660 -0.5490 0.0000 C.2 1 <1> 0.0000 28 O 4.6660 0.4510 0.0000 O.2 1 <1> 0.0000 29 O 4.6660 -3.5490 0.0000 O.2 1 <1> 0.0000 30 C 5.5320 -1.0490 0.0000 C.ar 1 <1> 0.0000 31 C 6.4260 -0.5140 0.0000 C.ar 1 <1> 0.0000 32 O 6.4140 0.4860 0.0000 O.3 1 <1> 0.0000 33 C 7.3320 -1.0280 0.0000 C.ar 1 <1> 0.0000 34 C 9.9600 2.5490 0.0000 C.3 1 <1> 0.0000 35 C 9.9490 3.5490 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 34 1 3 2 3 1 4 2 10 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 34 1 11 8 9 1 12 10 11 1 13 11 12 ar 14 11 33 ar 15 12 13 ar 16 13 14 1 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 16 33 ar 21 17 18 ar 22 18 19 1 23 18 30 ar 24 19 20 1 25 19 29 2 26 20 21 ar 27 20 26 ar 28 21 22 ar 29 22 23 ar 30 23 24 ar 31 24 25 1 32 24 26 ar 33 26 27 1 34 27 28 2 35 27 30 1 36 30 31 ar 37 31 32 1 38 31 33 ar 39 34 35 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE DC 102 Antibiotic 33 36 1 0 0 SMALL NO_CHARGES @ATOM 1 O 11.3130 -0.2560 0.0000 O.3 1 <1> 0.0000 2 C 11.0870 -1.2300 0.0000 C.3 1 <1> 0.0000 3 C 11.8170 -1.9130 0.0000 C.3 1 <1> 0.0000 4 C 12.7740 -1.6220 0.0000 C.3 1 <1> 0.0000 5 C 13.0650 -2.5780 0.0000 C.3 1 <1> 0.0000 6 C 13.0000 -0.6480 0.0000 C.3 1 <1> 0.0000 7 N 13.9570 -0.3560 0.0000 N.3 1 <1> 0.0000 8 C 14.1830 0.6180 0.0000 C.3 1 <1> 0.0000 9 O 13.7480 -1.8480 0.0000 O.3 1 <1> 0.0000 10 O 11.5910 -2.8870 0.0000 O.3 1 <1> 0.0000 11 O 10.1300 -1.5210 0.0000 O.3 1 <1> 0.0000 12 C 9.4000 -0.8380 0.0000 C.ar 1 <1> 0.0000 13 C 9.6310 0.1780 0.0000 C.ar 1 <1> 0.0000 14 C 8.8620 0.8800 0.0000 C.ar 1 <1> 0.0000 15 C 7.8720 0.5580 0.0000 C.ar 1 <1> 0.0000 16 C 7.6490 -0.4170 0.0000 C.ar 1 <1> 0.0000 17 C 6.7480 -0.8510 0.0000 C.2 1 <1> 0.0000 18 N 5.8470 -0.4170 0.0000 N.am 1 <1> 0.0000 19 C 4.9930 -0.9240 0.0000 C.3 1 <1> 0.0000 20 C 4.2450 -0.2700 0.0000 C.2 1 <1> 0.0000 21 C 3.2700 -0.4920 0.0000 C.2 1 <1> 0.0000 22 C 2.9750 -1.4480 0.0000 C.3 1 <1> 0.0000 23 C 2.0000 -1.6700 0.0000 C.3 1 <1> 0.0000 24 C 4.6340 0.6450 0.0000 C.3 1 <1> 0.0000 25 C 5.6250 0.5580 0.0000 C.3 1 <1> 0.0000 26 C 6.2480 1.3400 0.0000 C.3 1 <1> 0.0000 27 O 5.8140 2.2410 0.0000 O.3 1 <1> 0.0000 28 C 6.3780 3.0670 0.0000 C.3 1 <1> 0.0000 29 O 6.7480 -1.8510 0.0000 O.2 1 <1> 0.0000 30 N 7.2480 1.3400 0.0000 N.pl3 1 <1> 0.0000 31 C 8.4020 -1.1370 0.0000 C.ar 1 <1> 0.0000 32 C 12.2700 0.0360 0.0000 C.3 1 <1> 0.0000 33 C 12.4960 1.0100 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 32 1 3 2 3 1 4 2 11 1 5 3 4 1 6 3 10 1 7 4 5 1 8 4 6 1 9 4 9 1 10 6 7 1 11 6 32 1 12 7 8 1 13 11 12 1 14 12 13 ar 15 12 31 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 30 1 20 16 17 1 21 16 31 ar 22 17 18 am 23 17 29 2 24 18 19 1 25 18 25 1 26 19 20 1 27 20 21 2 28 20 24 1 29 21 22 1 30 22 23 1 31 24 25 1 32 25 26 1 33 26 27 1 34 26 30 1 35 27 28 1 36 32 33 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CHEMBL388565 31 34 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.4970 -0.0510 0.0000 O.3 1 <1> 0.0000 2 C 3.4970 -0.0540 0.0000 C.3 1 <1> 0.0000 3 C 3.0000 0.8130 0.0000 C.3 1 <1> 0.0000 4 C 2.0000 0.8170 0.0000 C.3 1 <1> 0.0000 5 C 3.4970 -1.0960 0.0000 C.3 1 <1> 0.0000 6 C 4.4030 -1.6100 0.0000 C.2 1 <1> 0.0000 7 C 5.2970 -1.0750 0.0000 C.ar 1 <1> 0.0000 8 C 6.1630 -1.5750 0.0000 C.ar 1 <1> 0.0000 9 C 7.0290 -1.0750 0.0000 C.ar 1 <1> 0.0000 10 C 7.9230 -1.6100 0.0000 C.2 1 <1> 0.0000 11 C 8.8290 -1.0960 0.0000 C.ar 1 <1> 0.0000 12 C 9.7600 -1.6530 0.0000 C.ar 1 <1> 0.0000 13 C 10.7040 -1.1180 0.0000 C.ar 1 <1> 0.0000 14 C 10.7040 -0.0330 0.0000 C.ar 1 <1> 0.0000 15 C 9.7600 0.5020 0.0000 C.ar 1 <1> 0.0000 16 O 9.7480 -2.6530 0.0000 O.3 1 <1> 0.0000 17 C 8.8290 -0.0540 0.0000 C.ar 1 <1> 0.0000 18 C 7.9230 0.4590 0.0000 C.2 1 <1> 0.0000 19 O 7.9110 1.4590 0.0000 O.2 1 <1> 0.0000 20 O 7.9110 -2.6100 0.0000 O.2 1 <1> 0.0000 21 C 7.0290 -0.0750 0.0000 C.ar 1 <1> 0.0000 22 C 6.1630 0.4250 0.0000 C.ar 1 <1> 0.0000 23 O 6.1630 1.4250 0.0000 O.3 1 <1> 0.0000 24 O 6.1630 -2.5750 0.0000 O.3 1 <1> 0.0000 25 C 5.2970 -0.0750 0.0000 C.ar 1 <1> 0.0000 26 O 4.4140 -2.6100 0.0000 O.2 1 <1> 0.0000 27 C 4.4030 0.4590 0.0000 C.3 1 <1> 0.0000 28 C 4.4140 1.4590 0.0000 C.2 1 <1> 0.0000 29 O 5.2860 1.9490 0.0000 O.2 1 <1> 0.0000 30 O 3.5540 1.9690 0.0000 O.3 1 <1> 0.0000 31 C 3.5660 2.9690 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 27 1 5 3 4 1 6 5 6 1 7 6 7 1 8 6 26 2 9 7 8 ar 10 7 25 ar 11 8 9 ar 12 8 24 1 13 9 10 1 14 9 21 ar 15 10 11 1 16 10 20 2 17 11 12 ar 18 11 17 ar 19 12 13 ar 20 12 16 1 21 13 14 ar 22 14 15 ar 23 15 17 ar 24 17 18 1 25 18 19 2 26 18 21 1 27 21 22 ar 28 22 23 1 29 22 25 ar 30 25 27 1 31 27 28 1 32 28 29 2 33 28 30 1 34 30 31 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Atramycin A 34 38 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.4060 3.2020 0.0000 O.3 1 <1> 0.0000 2 C 4.2770 2.7120 0.0000 C.3 1 <1> 0.0000 3 C 5.1380 3.2220 0.0000 C.3 1 <1> 0.0000 4 C 5.1260 4.2220 0.0000 C.3 1 <1> 0.0000 5 C 4.2540 4.7120 0.0000 C.3 1 <1> 0.0000 6 O 4.2430 5.7120 0.0000 O.3 1 <1> 0.0000 7 O 5.9860 4.7320 0.0000 O.3 1 <1> 0.0000 8 O 6.0090 2.7320 0.0000 O.3 1 <1> 0.0000 9 O 4.2890 1.7120 0.0000 O.3 1 <1> 0.0000 10 C 5.1610 1.2220 0.0000 C.ar 1 <1> 0.0000 11 C 6.0590 1.7500 0.0000 C.ar 1 <1> 0.0000 12 C 6.9610 1.2290 0.0000 C.ar 1 <1> 0.0000 13 C 6.9530 0.1880 0.0000 C.ar 1 <1> 0.0000 14 C 6.0430 -0.3190 0.0000 C.ar 1 <1> 0.0000 15 C 6.0430 -1.3190 0.0000 C.2 1 <1> 0.0000 16 C 5.1770 -1.8190 0.0000 C.ar 1 <1> 0.0000 17 C 4.3110 -1.3190 0.0000 C.ar 1 <1> 0.0000 18 C 4.3110 -0.3190 0.0000 C.2 1 <1> 0.0000 19 O 3.4450 0.1810 0.0000 O.2 1 <1> 0.0000 20 C 3.4010 -1.8260 0.0000 C.ar 1 <1> 0.0000 21 C 3.3930 -2.8680 0.0000 C.ar 1 <1> 0.0000 22 C 4.2950 -3.3880 0.0000 C.ar 1 <1> 0.0000 23 C 4.2860 -4.4730 0.0000 C.3 1 <1> 0.0000 24 C 5.2260 -5.0160 0.0000 C.3 1 <1> 0.0000 25 C 5.2300 -6.0160 0.0000 C.3 1 <1> 0.0000 26 C 6.1610 -4.4660 0.0000 C.3 1 <1> 0.0000 27 C 6.1450 -3.3810 0.0000 C.2 1 <1> 0.0000 28 O 7.0010 -2.8650 0.0000 O.2 1 <1> 0.0000 29 O 2.5400 -1.3160 0.0000 O.3 1 <1> 0.0000 30 C 5.1930 -2.8610 0.0000 C.ar 1 <1> 0.0000 31 O 6.9090 -1.8190 0.0000 O.2 1 <1> 0.0000 32 C 5.1770 0.1810 0.0000 C.ar 1 <1> 0.0000 33 C 3.3940 4.2020 0.0000 C.3 1 <1> 0.0000 34 C 2.5220 4.6920 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 33 1 3 2 3 1 4 2 9 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 33 1 11 9 10 1 12 10 11 ar 13 10 32 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 1 18 14 32 ar 19 15 16 1 20 15 31 2 21 16 17 ar 22 16 30 ar 23 17 18 1 24 17 20 ar 25 18 19 2 26 18 32 1 27 20 21 ar 28 20 29 1 29 21 22 ar 30 22 23 1 31 22 30 ar 32 23 24 1 33 24 25 1 34 24 26 1 35 26 27 1 36 27 28 2 37 27 30 1 38 33 34 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE belactosin c 25 25 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 7 N 0.0000 0.0000 0.0000 N.am 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 13 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 14 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 15 N 0.0000 0.0000 0.0000 N.am 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 18 N 0.0000 0.0000 0.0000 N.3 1 <1> 0.0000 19 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 20 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 21 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 22 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 23 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 24 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 25 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 25 1 5 4 5 1 6 4 23 1 7 5 6 1 8 5 22 1 9 6 7 am 10 6 21 2 11 7 8 1 12 8 9 1 13 9 10 1 14 10 11 1 15 11 12 1 16 11 15 1 17 12 13 2 18 12 14 1 19 15 16 am 20 16 17 1 21 16 20 2 22 17 18 1 23 17 19 1 24 22 23 1 25 23 24 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE belactosin A 26 27 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.7070 -0.9900 0.0000 O.3 1 <1> 0.0000 2 C 2.7070 -1.9900 0.0000 C.2 1 <1> 0.0000 3 C 3.7070 -1.9900 0.0000 C.3 1 <1> 0.0000 4 C 4.4140 -2.6970 0.0000 C.3 1 <1> 0.0000 5 C 5.3800 -2.4380 0.0000 C.3 1 <1> 0.0000 6 C 4.1550 -3.6620 0.0000 C.3 1 <1> 0.0000 7 C 4.8620 -4.3700 0.0000 C.3 1 <1> 0.0000 8 O 2.0000 -2.6970 0.0000 O.2 1 <1> 0.0000 9 C 3.7070 -0.9900 0.0000 C.3 1 <1> 0.0000 10 C 4.4140 -0.2820 0.0000 C.2 1 <1> 0.0000 11 N 4.1550 0.6840 0.0000 N.am 1 <1> 0.0000 12 C 4.8620 1.3910 0.0000 C.3 1 <1> 0.0000 13 C 5.1210 2.3570 0.0000 C.3 1 <1> 0.0000 14 C 5.8280 1.6490 0.0000 C.3 1 <1> 0.0000 15 C 6.7940 1.3910 0.0000 C.3 1 <1> 0.0000 16 C 7.5020 2.0980 0.0000 C.3 1 <1> 0.0000 17 C 7.2430 3.0640 0.0000 C.2 1 <1> 0.0000 18 O 6.2770 3.3220 0.0000 O.2 1 <1> 0.0000 19 O 7.9500 3.7710 0.0000 O.3 1 <1> 0.0000 20 N 8.4670 1.8390 0.0000 N.am 1 <1> 0.0000 21 C 9.1740 2.5460 0.0000 C.2 1 <1> 0.0000 22 C 10.1400 2.2870 0.0000 C.3 1 <1> 0.0000 23 C 10.3990 1.3210 0.0000 C.3 1 <1> 0.0000 24 N 10.8480 2.9940 0.0000 N.3 1 <1> 0.0000 25 O 8.9160 3.5120 0.0000 O.2 1 <1> 0.0000 26 O 5.3800 -0.5410 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 8 2 5 3 4 1 6 3 9 1 7 4 5 1 8 4 6 1 9 6 7 1 10 9 10 1 11 10 11 am 12 10 26 2 13 11 12 1 14 12 13 1 15 12 14 1 16 13 14 1 17 14 15 1 18 15 16 1 19 16 17 1 20 16 20 1 21 17 18 2 22 17 19 1 23 20 21 am 24 21 22 1 25 21 25 2 26 22 23 1 27 22 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic FR 900482 23 26 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5370 2.9630 0.0000 O.3 1 <1> 0.0000 2 C 5.0150 1.0140 0.0000 C.3 1 <1> 0.0000 3 C 6.7200 -0.0300 0.0000 C.3 1 <1> 0.0000 4 C 6.7720 -1.0290 0.0000 C.3 1 <1> 0.0000 5 O 7.6630 -1.4830 0.0000 O.3 1 <1> 0.0000 6 C 7.7160 -2.4820 0.0000 C.2 1 <1> 0.0000 7 N 8.6060 -2.9360 0.0000 N.am 1 <1> 0.0000 8 O 6.8770 -3.0260 0.0000 O.2 1 <1> 0.0000 9 C 7.4970 0.5990 0.0000 C.ar 1 <1> 0.0000 10 C 8.5230 0.4200 0.0000 C.ar 1 <1> 0.0000 11 C 9.1850 1.2250 0.0000 C.ar 1 <1> 0.0000 12 C 8.8120 2.1970 0.0000 C.ar 1 <1> 0.0000 13 C 9.4380 2.9770 0.0000 C.2 1 <1> 0.0000 14 O 10.4260 2.8240 0.0000 O.2 1 <1> 0.0000 15 C 7.7820 2.3520 0.0000 C.ar 1 <1> 0.0000 16 O 8.8710 -0.5170 0.0000 O.3 1 <1> 0.0000 17 C 7.1390 1.5330 0.0000 C.ar 1 <1> 0.0000 18 C 3.4800 -0.2290 0.0000 C.3 1 <1> 0.0000 19 C 2.5660 0.1780 0.0000 C.3 1 <1> 0.0000 20 C 2.6710 1.1720 0.0000 C.3 1 <1> 0.0000 21 N 2.6710 -0.8170 0.0000 N.3 1 <1> 0.0000 22 O 4.7560 0.0480 0.0000 O.3 1 <1> 0.0000 23 N 5.2740 1.9800 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 23 1 3 2 3 1 4 2 18 1 5 2 22 1 6 3 4 1 7 3 9 1 8 4 5 1 9 5 6 1 10 6 7 am 11 6 8 2 12 9 10 ar 13 9 17 ar 14 10 11 ar 15 10 16 1 16 11 12 ar 17 12 13 1 18 12 15 ar 19 13 14 2 20 15 17 ar 21 17 23 1 22 18 19 1 23 18 21 1 24 19 20 1 25 19 21 1 26 20 23 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic Bu 2545 25 26 1 0 0 SMALL NO_CHARGES @ATOM 1 S 6.0010 -2.6770 0.0000 S.3 1 <1> 0.0000 2 C 6.8670 -2.1770 0.0000 C.3 1 <1> 0.0000 3 C 5.1350 -2.1770 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 -2.6770 0.0000 C.3 1 <1> 0.0000 5 C 3.4030 -2.1770 0.0000 C.3 1 <1> 0.0000 6 C 3.4030 -1.1770 0.0000 C.3 1 <1> 0.0000 7 C 4.2690 -0.6770 0.0000 C.3 1 <1> 0.0000 8 C 4.2690 0.3230 0.0000 C.3 1 <1> 0.0000 9 C 3.4030 0.8230 0.0000 C.3 1 <1> 0.0000 10 C 2.5370 0.3230 0.0000 C.3 1 <1> 0.0000 11 O 3.4030 1.8230 0.0000 O.3 1 <1> 0.0000 12 C 2.5370 2.3230 0.0000 C.3 1 <1> 0.0000 13 N 5.1350 0.8230 0.0000 N.am 1 <1> 0.0000 14 C 5.1350 1.8230 0.0000 C.2 1 <1> 0.0000 15 C 6.0010 2.3230 0.0000 C.3 1 <1> 0.0000 16 C 6.9150 1.9160 0.0000 C.3 1 <1> 0.0000 17 C 7.5840 2.6600 0.0000 C.3 1 <1> 0.0000 18 C 7.0840 3.5260 0.0000 C.3 1 <1> 0.0000 19 N 6.1060 3.3180 0.0000 N.3 1 <1> 0.0000 20 C 5.3620 3.9870 0.0000 C.3 1 <1> 0.0000 21 O 4.2690 2.3230 0.0000 O.2 1 <1> 0.0000 22 O 2.5370 -0.6770 0.0000 O.3 1 <1> 0.0000 23 O 2.5370 -2.6770 0.0000 O.3 1 <1> 0.0000 24 O 4.2690 -3.6770 0.0000 O.3 1 <1> 0.0000 25 O 5.1350 -1.1770 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 25 1 5 4 5 1 6 4 24 1 7 5 6 1 8 5 23 1 9 6 7 1 10 6 22 1 11 7 8 1 12 7 25 1 13 8 9 1 14 8 13 1 15 9 10 1 16 9 11 1 17 11 12 1 18 13 14 am 19 14 15 1 20 14 21 2 21 15 16 1 22 15 19 1 23 16 17 1 24 17 18 1 25 18 19 1 26 19 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CLAVAMYCIN D 22 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6650 -0.0570 0.0000 O.3 1 <1> 0.0000 2 C 5.2530 -0.8660 0.0000 C.3 1 <1> 0.0000 3 C 6.2530 -0.8660 0.0000 C.3 1 <1> 0.0000 4 C 6.7530 -1.7320 0.0000 C.3 1 <1> 0.0000 5 C 7.7530 -1.7320 0.0000 C.2 1 <1> 0.0000 6 O 8.2530 -0.8660 0.0000 O.2 1 <1> 0.0000 7 O 8.2530 -2.5980 0.0000 O.3 1 <1> 0.0000 8 O 6.2530 -2.5980 0.0000 O.3 1 <1> 0.0000 9 N 6.7530 0.0000 0.0000 N.am 1 <1> 0.0000 10 C 6.2530 0.8660 0.0000 C.2 1 <1> 0.0000 11 C 6.7530 1.7320 0.0000 C.3 1 <1> 0.0000 12 C 7.7530 1.7320 0.0000 C.3 1 <1> 0.0000 13 C 8.2530 0.8660 0.0000 C.3 1 <1> 0.0000 14 C 8.2530 2.5980 0.0000 C.3 1 <1> 0.0000 15 N 6.2530 2.5980 0.0000 N.3 1 <1> 0.0000 16 O 5.2530 0.8660 0.0000 O.2 1 <1> 0.0000 17 C 4.6650 -1.6750 0.0000 C.3 1 <1> 0.0000 18 N 3.7140 -1.3660 0.0000 N.am 1 <1> 0.0000 19 C 2.7060 -1.3700 0.0000 C.2 1 <1> 0.0000 20 C 2.7060 -0.3620 0.0000 C.3 1 <1> 0.0000 21 O 2.0000 -2.0790 0.0000 O.2 1 <1> 0.0000 22 C 3.7140 -0.3660 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 22 1 3 2 3 1 4 2 17 1 5 3 4 1 6 3 9 1 7 4 5 1 8 4 8 1 9 5 6 2 10 5 7 1 11 9 10 am 12 10 11 1 13 10 16 2 14 11 12 1 15 11 15 1 16 12 13 1 17 12 14 1 18 17 18 1 19 18 19 am 20 18 22 1 21 19 20 1 22 19 21 2 23 20 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Clavamycin E 20 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6650 -0.0570 0.0000 O.3 1 <1> 0.0000 2 C 5.2530 -0.8660 0.0000 C.3 1 <1> 0.0000 3 C 6.2530 -0.8660 0.0000 C.3 1 <1> 0.0000 4 C 6.7530 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 6.2530 0.8660 0.0000 C.2 1 <1> 0.0000 6 O 5.2530 0.8660 0.0000 O.2 1 <1> 0.0000 7 O 6.7530 1.7320 0.0000 O.3 1 <1> 0.0000 8 N 7.7530 0.0000 0.0000 N.am 1 <1> 0.0000 9 C 8.2530 0.8660 0.0000 C.2 1 <1> 0.0000 10 C 9.2530 0.8660 0.0000 C.3 1 <1> 0.0000 11 C 9.7530 0.0000 0.0000 C.3 1 <1> 0.0000 12 N 9.7530 1.7320 0.0000 N.3 1 <1> 0.0000 13 O 7.7530 1.7320 0.0000 O.2 1 <1> 0.0000 14 O 6.7530 -1.7320 0.0000 O.3 1 <1> 0.0000 15 C 4.6650 -1.6750 0.0000 C.3 1 <1> 0.0000 16 N 3.7140 -1.3660 0.0000 N.am 1 <1> 0.0000 17 C 2.7060 -1.3700 0.0000 C.2 1 <1> 0.0000 18 C 2.7060 -0.3620 0.0000 C.3 1 <1> 0.0000 19 O 2.0000 -2.0790 0.0000 O.2 1 <1> 0.0000 20 C 3.7140 -0.3660 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 20 1 3 2 3 1 4 2 15 1 5 3 4 1 6 3 14 1 7 4 5 1 8 4 8 1 9 5 6 2 10 5 7 1 11 8 9 am 12 9 10 1 13 9 13 2 14 10 11 1 15 10 12 1 16 15 16 1 17 16 17 am 18 16 20 1 19 17 18 1 20 17 19 2 21 18 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic A 33853 29 32 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6780 0.2330 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 0.5380 0.0000 C.ar 1 <1> 0.0000 3 C 2.8660 0.0380 0.0000 C.ar 1 <1> 0.0000 4 C 2.0000 0.5380 0.0000 C.ar 1 <1> 0.0000 5 C 2.0000 1.5380 0.0000 C.ar 1 <1> 0.0000 6 C 2.8660 2.0380 0.0000 C.ar 1 <1> 0.0000 7 C 2.8660 3.0380 0.0000 C.2 1 <1> 0.0000 8 O 3.7320 3.5380 0.0000 O.2 1 <1> 0.0000 9 O 2.0000 3.5380 0.0000 O.3 1 <1> 0.0000 10 C 3.7320 1.5380 0.0000 C.ar 1 <1> 0.0000 11 N 4.6780 1.8430 0.0000 N.2 1 <1> 0.0000 12 C 5.2620 1.0380 0.0000 C.2 1 <1> 0.0000 13 C 6.2620 1.0380 0.0000 C.ar 1 <1> 0.0000 14 C 6.7620 1.9040 0.0000 C.ar 1 <1> 0.0000 15 C 7.7620 1.9040 0.0000 C.ar 1 <1> 0.0000 16 C 8.2620 1.0380 0.0000 C.ar 1 <1> 0.0000 17 C 7.7620 0.1720 0.0000 C.ar 1 <1> 0.0000 18 O 8.2620 -0.6940 0.0000 O.3 1 <1> 0.0000 19 C 6.7620 0.1720 0.0000 C.ar 1 <1> 0.0000 20 N 6.2620 -0.6940 0.0000 N.am 1 <1> 0.0000 21 C 6.7620 -1.5600 0.0000 C.2 1 <1> 0.0000 22 C 6.2620 -2.4260 0.0000 C.ar 1 <1> 0.0000 23 C 5.2620 -2.4260 0.0000 C.ar 1 <1> 0.0000 24 C 4.7620 -3.2920 0.0000 C.ar 1 <1> 0.0000 25 C 5.2620 -4.1580 0.0000 C.ar 1 <1> 0.0000 26 C 6.2620 -4.1580 0.0000 C.ar 1 <1> 0.0000 27 O 4.7620 -1.5600 0.0000 O.3 1 <1> 0.0000 28 N 6.7620 -3.2920 0.0000 N.ar 1 <1> 0.0000 29 O 7.7620 -1.5600 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 12 1 3 2 3 ar 4 2 10 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 1 9 6 10 ar 10 7 8 2 11 7 9 1 12 10 11 1 13 11 12 2 14 12 13 1 15 13 14 ar 16 13 19 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 1 21 17 19 ar 22 19 20 1 23 20 21 am 24 21 22 1 25 21 29 2 26 22 23 ar 27 22 28 ar 28 23 24 ar 29 23 27 1 30 24 25 ar 31 25 26 ar 32 26 28 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Albacarcin M 36 40 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1370 1.1060 0.0000 O.3 1 <1> 0.0000 2 O 2.9270 2.9970 0.0000 O.3 1 <1> 0.0000 3 O 2.5330 0.6360 0.0000 O.3 1 <1> 0.0000 4 O 4.3000 3.6150 0.0000 O.3 1 <1> 0.0000 5 O 5.9980 0.6220 0.0000 O.3 1 <1> 0.0000 6 O 6.0140 -3.4190 0.0000 O.3 1 <1> 0.0000 7 O 4.2650 -3.4540 0.0000 O.3 1 <1> 0.0000 8 O 8.6970 -1.9760 0.0000 O.3 1 <1> 0.0000 9 O 6.8920 2.1500 0.0000 O.2 1 <1> 0.0000 10 C 3.4170 2.1250 0.0000 C.3 1 <1> 0.0000 11 C 3.4050 1.1260 0.0000 C.3 1 <1> 0.0000 12 C 4.2880 2.6150 0.0000 C.3 1 <1> 0.0000 13 C 4.2650 0.6160 0.0000 C.3 1 <1> 0.0000 14 C 5.1490 2.1050 0.0000 C.3 1 <1> 0.0000 15 C 4.2540 -0.3840 0.0000 C.ar 1 <1> 0.0000 16 C 2.4170 2.1370 0.0000 C.3 1 <1> 0.0000 17 C 6.0200 2.5950 0.0000 C.3 1 <1> 0.0000 18 C 5.1480 -0.9190 0.0000 C.ar 1 <1> 0.0000 19 C 3.3480 -0.8980 0.0000 C.ar 1 <1> 0.0000 20 C 5.1480 -1.9190 0.0000 C.ar 1 <1> 0.0000 21 C 6.0140 -0.4190 0.0000 C.ar 1 <1> 0.0000 22 C 6.8800 -0.9190 0.0000 C.ar 1 <1> 0.0000 23 C 3.3480 -1.9400 0.0000 C.ar 1 <1> 0.0000 24 C 4.2540 -2.4540 0.0000 C.ar 1 <1> 0.0000 25 C 6.0140 -2.4190 0.0000 C.ar 1 <1> 0.0000 26 C 6.8800 -1.9190 0.0000 C.ar 1 <1> 0.0000 27 C 7.7900 -0.4120 0.0000 C.ar 1 <1> 0.0000 28 C 7.7980 0.6290 0.0000 C.ar 1 <1> 0.0000 29 C 6.8960 1.1500 0.0000 C.2 1 <1> 0.0000 30 C 8.7160 -0.9760 0.0000 C.ar 1 <1> 0.0000 31 C 8.7330 1.1790 0.0000 C.ar 1 <1> 0.0000 32 C 9.6730 0.6370 0.0000 C.ar 1 <1> 0.0000 33 C 9.6640 -0.4480 0.0000 C.ar 1 <1> 0.0000 34 C 6.8800 -3.9190 0.0000 C.3 1 <1> 0.0000 35 C 10.5410 1.1330 0.0000 C.3 1 <1> 0.0000 36 C 9.5540 -2.4930 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 13 1 2 1 14 1 3 2 10 1 4 3 11 1 5 4 12 1 6 5 21 1 7 5 29 1 8 6 25 1 9 6 34 1 10 7 24 1 11 8 30 1 12 8 36 1 13 9 29 2 14 10 11 1 15 10 12 1 16 10 16 1 17 11 13 1 18 12 14 1 19 13 15 1 20 14 17 1 21 15 18 ar 22 15 19 ar 23 18 20 ar 24 18 21 ar 25 19 23 ar 26 20 24 ar 27 20 25 ar 28 21 22 ar 29 22 26 ar 30 22 27 1 31 23 24 ar 32 25 26 ar 33 27 28 ar 34 27 30 ar 35 28 29 1 36 28 31 ar 37 30 33 ar 38 31 32 ar 39 32 33 ar 40 32 35 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Gilvocarcina 36 40 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1370 1.1060 0.0000 O.3 1 <1> 0.0000 2 C 5.1490 2.1050 0.0000 C.3 1 <1> 0.0000 3 C 6.0200 2.5950 0.0000 C.3 1 <1> 0.0000 4 C 4.2880 2.6150 0.0000 C.3 1 <1> 0.0000 5 C 3.4170 2.1250 0.0000 C.3 1 <1> 0.0000 6 C 3.4050 1.1260 0.0000 C.3 1 <1> 0.0000 7 O 2.5330 0.6360 0.0000 O.3 1 <1> 0.0000 8 O 2.5560 2.6350 0.0000 O.3 1 <1> 0.0000 9 O 4.3000 3.6150 0.0000 O.3 1 <1> 0.0000 10 C 4.2650 0.6160 0.0000 C.3 1 <1> 0.0000 11 C 4.2540 -0.3840 0.0000 C.ar 1 <1> 0.0000 12 C 3.3480 -0.8980 0.0000 C.ar 1 <1> 0.0000 13 C 3.3480 -1.9400 0.0000 C.ar 1 <1> 0.0000 14 C 4.2540 -2.4540 0.0000 C.ar 1 <1> 0.0000 15 C 5.1480 -1.9190 0.0000 C.ar 1 <1> 0.0000 16 C 6.0140 -2.4190 0.0000 C.ar 1 <1> 0.0000 17 C 6.8800 -1.9190 0.0000 C.ar 1 <1> 0.0000 18 C 6.8800 -0.9190 0.0000 C.ar 1 <1> 0.0000 19 C 7.7900 -0.4120 0.0000 C.ar 1 <1> 0.0000 20 C 8.7160 -0.9760 0.0000 C.ar 1 <1> 0.0000 21 C 9.6640 -0.4480 0.0000 C.ar 1 <1> 0.0000 22 C 9.6730 0.6370 0.0000 C.ar 1 <1> 0.0000 23 C 10.5410 1.1330 0.0000 C.2 1 <1> 0.0000 24 C 11.4050 0.6300 0.0000 C.2 1 <1> 0.0000 25 C 8.7330 1.1790 0.0000 C.ar 1 <1> 0.0000 26 O 8.6970 -1.9760 0.0000 O.3 1 <1> 0.0000 27 C 9.5540 -2.4930 0.0000 C.3 1 <1> 0.0000 28 C 7.7980 0.6290 0.0000 C.ar 1 <1> 0.0000 29 C 6.8960 1.1500 0.0000 C.2 1 <1> 0.0000 30 O 6.8920 2.1500 0.0000 O.2 1 <1> 0.0000 31 O 5.9980 0.6220 0.0000 O.3 1 <1> 0.0000 32 C 6.0140 -0.4190 0.0000 C.ar 1 <1> 0.0000 33 O 6.0140 -3.4190 0.0000 O.3 1 <1> 0.0000 34 C 6.8800 -3.9190 0.0000 C.3 1 <1> 0.0000 35 O 4.2650 -3.4540 0.0000 O.3 1 <1> 0.0000 36 C 5.1480 -0.9190 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 9 1 7 5 6 1 8 5 8 1 9 6 7 1 10 6 10 1 11 10 11 1 12 11 12 ar 13 11 36 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 35 1 18 15 16 ar 19 15 36 ar 20 16 17 ar 21 16 33 1 22 17 18 ar 23 18 19 1 24 18 32 ar 25 19 20 ar 26 19 28 ar 27 20 21 ar 28 20 26 1 29 21 22 ar 30 22 23 1 31 22 25 ar 32 23 24 2 33 25 28 ar 34 26 27 1 35 28 29 1 36 29 30 2 37 29 31 1 38 31 32 1 39 32 36 ar 40 33 34 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Gilvocarcin E 36 40 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.0280 1.2190 0.0000 O.3 1 <1> 0.0000 2 C 4.7300 2.1740 0.0000 C.3 1 <1> 0.0000 3 C 5.3280 2.9760 0.0000 C.3 1 <1> 0.0000 4 C 4.9310 3.8940 0.0000 C.3 1 <1> 0.0000 5 O 6.3210 2.8600 0.0000 O.3 1 <1> 0.0000 6 C 3.7300 2.1850 0.0000 C.3 1 <1> 0.0000 7 C 3.4100 1.2380 0.0000 C.3 1 <1> 0.0000 8 O 2.4560 0.9400 0.0000 O.3 1 <1> 0.0000 9 O 3.1520 3.0010 0.0000 O.3 1 <1> 0.0000 10 C 4.2130 0.6410 0.0000 C.3 1 <1> 0.0000 11 C 4.2010 -0.3590 0.0000 C.ar 1 <1> 0.0000 12 C 3.2950 -0.8730 0.0000 C.ar 1 <1> 0.0000 13 C 3.2950 -1.9150 0.0000 C.ar 1 <1> 0.0000 14 C 4.2010 -2.4290 0.0000 C.ar 1 <1> 0.0000 15 C 5.0950 -1.8940 0.0000 C.ar 1 <1> 0.0000 16 C 5.9610 -2.3940 0.0000 C.ar 1 <1> 0.0000 17 C 6.8270 -1.8940 0.0000 C.ar 1 <1> 0.0000 18 C 6.8270 -0.8940 0.0000 C.ar 1 <1> 0.0000 19 C 7.7370 -0.3870 0.0000 C.ar 1 <1> 0.0000 20 C 8.6640 -0.9510 0.0000 C.ar 1 <1> 0.0000 21 C 9.6120 -0.4230 0.0000 C.ar 1 <1> 0.0000 22 C 9.6200 0.6620 0.0000 C.ar 1 <1> 0.0000 23 C 10.4880 1.1580 0.0000 C.3 1 <1> 0.0000 24 C 11.3520 0.6550 0.0000 C.3 1 <1> 0.0000 25 C 8.6800 1.2040 0.0000 C.ar 1 <1> 0.0000 26 O 8.6450 -1.9510 0.0000 O.3 1 <1> 0.0000 27 C 9.5010 -2.4680 0.0000 C.3 1 <1> 0.0000 28 C 7.7450 0.6540 0.0000 C.ar 1 <1> 0.0000 29 C 6.8430 1.1750 0.0000 C.2 1 <1> 0.0000 30 O 6.8390 2.1750 0.0000 O.2 1 <1> 0.0000 31 O 5.9450 0.6480 0.0000 O.3 1 <1> 0.0000 32 C 5.9610 -0.3940 0.0000 C.ar 1 <1> 0.0000 33 O 5.9610 -3.3940 0.0000 O.3 1 <1> 0.0000 34 C 6.8270 -3.8940 0.0000 C.3 1 <1> 0.0000 35 O 4.2130 -3.4290 0.0000 O.3 1 <1> 0.0000 36 C 5.0950 -0.8940 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 6 1 5 3 4 1 6 3 5 1 7 6 7 1 8 6 9 1 9 7 8 1 10 7 10 1 11 10 11 1 12 11 12 ar 13 11 36 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 35 1 18 15 16 ar 19 15 36 ar 20 16 17 ar 21 16 33 1 22 17 18 ar 23 18 19 1 24 18 32 ar 25 19 20 ar 26 19 28 ar 27 20 21 ar 28 20 26 1 29 21 22 ar 30 22 23 1 31 22 25 ar 32 23 24 1 33 25 28 ar 34 26 27 1 35 28 29 1 36 29 30 2 37 29 31 1 38 31 32 1 39 32 36 ar 40 33 34 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Gilvocarcin M 35 39 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1370 1.1060 0.0000 O.3 1 <1> 0.0000 2 C 5.1490 2.1050 0.0000 C.3 1 <1> 0.0000 3 C 6.0200 2.5950 0.0000 C.3 1 <1> 0.0000 4 C 4.2880 2.6150 0.0000 C.3 1 <1> 0.0000 5 C 3.4170 2.1250 0.0000 C.3 1 <1> 0.0000 6 C 3.4050 1.1260 0.0000 C.3 1 <1> 0.0000 7 O 2.5330 0.6360 0.0000 O.3 1 <1> 0.0000 8 O 2.5560 2.6350 0.0000 O.3 1 <1> 0.0000 9 O 4.3000 3.6150 0.0000 O.3 1 <1> 0.0000 10 C 4.2650 0.6160 0.0000 C.3 1 <1> 0.0000 11 C 4.2540 -0.3840 0.0000 C.ar 1 <1> 0.0000 12 C 3.3480 -0.8980 0.0000 C.ar 1 <1> 0.0000 13 C 3.3480 -1.9400 0.0000 C.ar 1 <1> 0.0000 14 C 4.2540 -2.4540 0.0000 C.ar 1 <1> 0.0000 15 C 5.1480 -1.9190 0.0000 C.ar 1 <1> 0.0000 16 C 6.0140 -2.4190 0.0000 C.ar 1 <1> 0.0000 17 C 6.8800 -1.9190 0.0000 C.ar 1 <1> 0.0000 18 C 6.8800 -0.9190 0.0000 C.ar 1 <1> 0.0000 19 C 7.7900 -0.4120 0.0000 C.ar 1 <1> 0.0000 20 C 8.7160 -0.9760 0.0000 C.ar 1 <1> 0.0000 21 C 9.6640 -0.4480 0.0000 C.ar 1 <1> 0.0000 22 C 9.6730 0.6370 0.0000 C.ar 1 <1> 0.0000 23 C 10.5410 1.1330 0.0000 C.3 1 <1> 0.0000 24 C 8.7330 1.1790 0.0000 C.ar 1 <1> 0.0000 25 O 8.6970 -1.9760 0.0000 O.3 1 <1> 0.0000 26 C 9.5540 -2.4930 0.0000 C.3 1 <1> 0.0000 27 C 7.7980 0.6290 0.0000 C.ar 1 <1> 0.0000 28 C 6.8960 1.1500 0.0000 C.2 1 <1> 0.0000 29 O 6.8920 2.1500 0.0000 O.2 1 <1> 0.0000 30 O 5.9980 0.6220 0.0000 O.3 1 <1> 0.0000 31 C 6.0140 -0.4190 0.0000 C.ar 1 <1> 0.0000 32 O 6.0140 -3.4190 0.0000 O.3 1 <1> 0.0000 33 C 6.8800 -3.9190 0.0000 C.3 1 <1> 0.0000 34 O 4.2650 -3.4540 0.0000 O.3 1 <1> 0.0000 35 C 5.1480 -0.9190 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 9 1 7 5 6 1 8 5 8 1 9 6 7 1 10 6 10 1 11 10 11 1 12 11 12 ar 13 11 35 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 34 1 18 15 16 ar 19 15 35 ar 20 16 17 ar 21 16 32 1 22 17 18 ar 23 18 19 1 24 18 31 ar 25 19 20 ar 26 19 27 ar 27 20 21 ar 28 20 25 1 29 21 22 ar 30 22 23 1 31 22 24 ar 32 24 27 ar 33 25 26 1 34 27 28 1 35 28 29 2 36 28 30 1 37 30 31 1 38 31 35 ar 39 32 33 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE BE 12406A 34 38 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 -0.5230 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 -1.5230 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 -2.0230 0.0000 C.3 1 <1> 0.0000 4 C 3.4030 -1.5230 0.0000 C.3 1 <1> 0.0000 5 C 3.4030 -0.5230 0.0000 C.3 1 <1> 0.0000 6 O 2.5370 -0.0230 0.0000 O.3 1 <1> 0.0000 7 O 2.5370 -2.0230 0.0000 O.3 1 <1> 0.0000 8 O 4.2690 -3.0230 0.0000 O.3 1 <1> 0.0000 9 O 6.0010 -2.0230 0.0000 O.3 1 <1> 0.0000 10 C 6.8670 -1.5230 0.0000 C.ar 1 <1> 0.0000 11 C 6.8670 -0.5230 0.0000 C.ar 1 <1> 0.0000 12 C 7.7330 -0.0230 0.0000 C.ar 1 <1> 0.0000 13 C 7.7170 1.0190 0.0000 C.ar 1 <1> 0.0000 14 C 6.7650 1.5400 0.0000 C.ar 1 <1> 0.0000 15 C 6.7480 2.6240 0.0000 C.ar 1 <1> 0.0000 16 C 7.6840 3.1740 0.0000 C.ar 1 <1> 0.0000 17 C 7.6800 4.1740 0.0000 C.3 1 <1> 0.0000 18 C 8.6230 2.6320 0.0000 C.ar 1 <1> 0.0000 19 O 5.9090 1.0230 0.0000 O.3 1 <1> 0.0000 20 C 5.0330 1.5060 0.0000 C.3 1 <1> 0.0000 21 C 8.6150 1.5470 0.0000 C.ar 1 <1> 0.0000 22 C 9.5170 1.0260 0.0000 C.2 1 <1> 0.0000 23 O 10.3850 1.5220 0.0000 O.2 1 <1> 0.0000 24 O 9.5090 -0.0160 0.0000 O.3 1 <1> 0.0000 25 C 8.5990 -0.5230 0.0000 C.ar 1 <1> 0.0000 26 C 8.5990 -1.5230 0.0000 C.ar 1 <1> 0.0000 27 C 9.5090 -2.0300 0.0000 C.ar 1 <1> 0.0000 28 C 9.5170 -3.0710 0.0000 C.ar 1 <1> 0.0000 29 C 8.6150 -3.5920 0.0000 C.ar 1 <1> 0.0000 30 C 7.7170 -3.0640 0.0000 C.ar 1 <1> 0.0000 31 O 6.8450 -3.5540 0.0000 O.3 1 <1> 0.0000 32 C 7.7330 -2.0230 0.0000 C.ar 1 <1> 0.0000 33 C 4.2690 -0.0230 0.0000 C.3 1 <1> 0.0000 34 C 4.2690 0.9770 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 33 1 3 2 3 1 4 2 9 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 33 1 11 9 10 1 12 10 11 ar 13 10 32 ar 14 11 12 ar 15 12 13 1 16 12 25 ar 17 13 14 ar 18 13 21 ar 19 14 15 ar 20 14 19 1 21 15 16 ar 22 16 17 1 23 16 18 ar 24 18 21 ar 25 19 20 1 26 21 22 1 27 22 23 2 28 22 24 1 29 24 25 1 30 25 26 ar 31 26 27 ar 32 26 32 ar 33 27 28 ar 34 28 29 ar 35 29 30 ar 36 30 31 1 37 30 32 ar 38 33 34 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Kikumycin B 23 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 10.9700 0.6300 0.0000 O.2 1 <1> 0.0000 2 C 10.5640 -0.2840 0.0000 C.2 1 <1> 0.0000 3 C 11.1510 -1.0930 0.0000 C.3 1 <1> 0.0000 4 C 10.8420 -2.0440 0.0000 C.3 1 <1> 0.0000 5 C 11.6510 -2.6320 0.0000 C.3 1 <1> 0.0000 6 C 12.4600 -2.0440 0.0000 C.2 1 <1> 0.0000 7 N 13.4110 -2.3530 0.0000 N.pl3 1 <1> 0.0000 8 N 12.1510 -1.0930 0.0000 N.2 1 <1> 0.0000 9 N 9.5690 -0.3880 0.0000 N.am 1 <1> 0.0000 10 C 8.9810 0.4210 0.0000 C.2 1 <1> 0.0000 11 C 7.9810 0.4210 0.0000 C.2 1 <1> 0.0000 12 C 7.6720 1.3720 0.0000 C.2 1 <1> 0.0000 13 C 6.7210 1.6810 0.0000 C.2 1 <1> 0.0000 14 N 5.9780 1.0120 0.0000 N.2 1 <1> 0.0000 15 C 5.0270 1.3200 0.0000 C.2 1 <1> 0.0000 16 C 4.2840 0.6510 0.0000 C.2 1 <1> 0.0000 17 C 3.3330 0.9600 0.0000 C.2 1 <1> 0.0000 18 N 3.1250 1.9390 0.0000 N.pl3 1 <1> 0.0000 19 N 2.5900 0.2910 0.0000 N.pl3 1 <1> 0.0000 20 O 6.5130 2.6590 0.0000 O.2 1 <1> 0.0000 21 N 8.4810 1.9590 0.0000 N.pl3 1 <1> 0.0000 22 C 8.4810 2.9590 0.0000 C.3 1 <1> 0.0000 23 C 9.2900 1.3720 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 9 am 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 8 2 10 9 10 1 11 10 11 1 12 10 23 2 13 11 12 2 14 12 13 1 15 12 21 1 16 13 14 1 17 13 20 2 18 14 15 2 19 15 16 1 20 16 17 2 21 17 18 1 22 17 19 1 23 21 22 1 24 21 23 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Vengicide 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.9400 -1.0230 0.0000 O.3 1 <1> 0.0000 2 C 5.9420 -2.0230 0.0000 C.3 1 <1> 0.0000 3 C 6.7520 -2.6090 0.0000 C.3 1 <1> 0.0000 4 O 7.6650 -2.2010 0.0000 O.3 1 <1> 0.0000 5 C 4.9920 -2.3340 0.0000 C.3 1 <1> 0.0000 6 C 4.4030 -1.5260 0.0000 C.3 1 <1> 0.0000 7 O 3.4030 -1.5270 0.0000 O.3 1 <1> 0.0000 8 O 4.6840 -3.2850 0.0000 O.3 1 <1> 0.0000 9 C 4.9890 -0.7160 0.0000 C.3 1 <1> 0.0000 10 N 4.6780 0.2350 0.0000 N.pl3 1 <1> 0.0000 11 C 5.2620 1.0400 0.0000 C.2 1 <1> 0.0000 12 C 4.6780 1.8440 0.0000 C.2 1 <1> 0.0000 13 C 4.9890 2.7950 0.0000 C.1 1 <1> 0.0000 14 N 5.3000 3.7450 0.0000 N.1 1 <1> 0.0000 15 C 3.7320 1.5400 0.0000 C.ar 1 <1> 0.0000 16 C 2.8660 2.0400 0.0000 C.ar 1 <1> 0.0000 17 N 2.8660 3.0400 0.0000 N.pl3 1 <1> 0.0000 18 N 2.0000 1.5400 0.0000 N.ar 1 <1> 0.0000 19 C 2.0000 0.5400 0.0000 C.ar 1 <1> 0.0000 20 N 2.8660 0.0400 0.0000 N.ar 1 <1> 0.0000 21 C 3.7320 0.5400 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 5 1 5 3 4 1 6 5 6 1 7 5 8 1 8 6 7 1 9 6 9 1 10 9 10 1 11 10 11 1 12 10 21 1 13 11 12 2 14 12 13 1 15 12 15 1 16 13 14 3 17 15 16 ar 18 15 21 ar 19 16 17 1 20 16 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Decoyinin 20 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.0380 0.8280 0.0000 O.3 1 <1> 0.0000 2 C 4.0400 1.8280 0.0000 C.2 1 <1> 0.0000 3 C 3.2320 2.4180 0.0000 C.2 1 <1> 0.0000 4 C 4.9920 2.1360 0.0000 C.3 1 <1> 0.0000 5 C 5.5780 1.3260 0.0000 C.3 1 <1> 0.0000 6 O 6.5780 1.3240 0.0000 O.3 1 <1> 0.0000 7 O 5.3020 3.0860 0.0000 O.3 1 <1> 0.0000 8 C 4.9890 0.5180 0.0000 C.3 1 <1> 0.0000 9 C 5.7970 -0.0720 0.0000 C.3 1 <1> 0.0000 10 O 6.7110 0.3340 0.0000 O.3 1 <1> 0.0000 11 N 4.6780 -0.4330 0.0000 N.pl3 1 <1> 0.0000 12 C 5.2620 -1.2380 0.0000 C.2 1 <1> 0.0000 13 N 4.6780 -2.0420 0.0000 N.2 1 <1> 0.0000 14 C 3.7320 -1.7380 0.0000 C.ar 1 <1> 0.0000 15 C 2.8660 -2.2380 0.0000 C.ar 1 <1> 0.0000 16 N 2.8660 -3.2380 0.0000 N.pl3 1 <1> 0.0000 17 N 2.0000 -1.7380 0.0000 N.ar 1 <1> 0.0000 18 C 2.0000 -0.7380 0.0000 C.ar 1 <1> 0.0000 19 N 2.8660 -0.2380 0.0000 N.ar 1 <1> 0.0000 20 C 3.7320 -0.7380 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 2 3 2 4 2 4 1 5 4 5 1 6 4 7 1 7 5 6 1 8 5 8 1 9 8 9 1 10 8 11 1 11 9 10 1 12 11 12 1 13 11 20 1 14 12 13 2 15 13 14 1 16 14 15 ar 17 14 20 ar 18 15 16 1 19 15 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Vidarabine 19 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.9400 0.8250 0.0000 O.3 1 <1> 0.0000 2 C 5.9420 1.8250 0.0000 C.3 1 <1> 0.0000 3 C 6.7520 2.4120 0.0000 C.3 1 <1> 0.0000 4 O 7.6650 2.0030 0.0000 O.3 1 <1> 0.0000 5 C 4.9920 2.1360 0.0000 C.3 1 <1> 0.0000 6 C 4.4030 1.3280 0.0000 C.3 1 <1> 0.0000 7 O 3.4030 1.3300 0.0000 O.3 1 <1> 0.0000 8 O 4.6840 3.0870 0.0000 O.3 1 <1> 0.0000 9 C 4.9890 0.5180 0.0000 C.3 1 <1> 0.0000 10 N 4.6780 -0.4330 0.0000 N.pl3 1 <1> 0.0000 11 C 5.2620 -1.2370 0.0000 C.2 1 <1> 0.0000 12 N 4.6780 -2.0420 0.0000 N.2 1 <1> 0.0000 13 C 3.7320 -1.7370 0.0000 C.ar 1 <1> 0.0000 14 C 2.8660 -2.2370 0.0000 C.ar 1 <1> 0.0000 15 N 2.8660 -3.2370 0.0000 N.pl3 1 <1> 0.0000 16 N 2.0000 -1.7370 0.0000 N.ar 1 <1> 0.0000 17 C 2.0000 -0.7380 0.0000 C.ar 1 <1> 0.0000 18 N 2.8660 -0.2380 0.0000 N.ar 1 <1> 0.0000 19 C 3.7320 -0.7380 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 5 1 5 3 4 1 6 5 6 1 7 5 8 1 8 6 7 1 9 6 9 1 10 9 10 1 11 10 11 1 12 10 19 1 13 11 12 2 14 12 13 1 15 13 14 ar 16 13 19 ar 17 14 15 1 18 14 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE adenosine 19 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.9400 0.8250 0.0000 O.3 1 <1> 0.0000 2 C 5.9420 1.8250 0.0000 C.3 1 <1> 0.0000 3 C 6.7520 2.4120 0.0000 C.3 1 <1> 0.0000 4 O 7.6650 2.0030 0.0000 O.3 1 <1> 0.0000 5 C 4.9920 2.1360 0.0000 C.3 1 <1> 0.0000 6 C 4.4030 1.3280 0.0000 C.3 1 <1> 0.0000 7 O 3.4030 1.3300 0.0000 O.3 1 <1> 0.0000 8 O 4.6840 3.0870 0.0000 O.3 1 <1> 0.0000 9 C 4.9890 0.5180 0.0000 C.3 1 <1> 0.0000 10 N 4.6780 -0.4330 0.0000 N.pl3 1 <1> 0.0000 11 C 5.2620 -1.2370 0.0000 C.2 1 <1> 0.0000 12 N 4.6780 -2.0420 0.0000 N.2 1 <1> 0.0000 13 C 3.7320 -1.7370 0.0000 C.ar 1 <1> 0.0000 14 C 2.8660 -2.2370 0.0000 C.ar 1 <1> 0.0000 15 N 2.8660 -3.2370 0.0000 N.pl3 1 <1> 0.0000 16 N 2.0000 -1.7370 0.0000 N.ar 1 <1> 0.0000 17 C 2.0000 -0.7380 0.0000 C.ar 1 <1> 0.0000 18 N 2.8660 -0.2380 0.0000 N.ar 1 <1> 0.0000 19 C 3.7320 -0.7380 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 5 1 5 3 4 1 6 5 6 1 7 5 8 1 8 6 7 1 9 6 9 1 10 9 10 1 11 10 11 1 12 10 19 1 13 11 12 2 14 12 13 1 15 13 14 ar 16 13 19 ar 17 14 15 1 18 14 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Nikkomycin S(X) 22 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.9470 -0.7580 0.0000 O.3 1 <1> 0.0000 2 C 7.5310 0.0470 0.0000 C.3 1 <1> 0.0000 3 C 6.9470 0.8510 0.0000 C.3 1 <1> 0.0000 4 C 6.0010 0.5470 0.0000 C.3 1 <1> 0.0000 5 O 5.1350 1.0470 0.0000 O.3 1 <1> 0.0000 6 C 4.2690 0.5470 0.0000 C.3 1 <1> 0.0000 7 C 3.4030 1.0470 0.0000 C.2 1 <1> 0.0000 8 O 3.4030 2.0470 0.0000 O.2 1 <1> 0.0000 9 O 2.5370 0.5470 0.0000 O.3 1 <1> 0.0000 10 C 4.2690 -0.4530 0.0000 C.3 1 <1> 0.0000 11 C 5.1350 -0.9530 0.0000 C.3 1 <1> 0.0000 12 O 5.1350 -1.9530 0.0000 O.3 1 <1> 0.0000 13 O 7.2580 1.8020 0.0000 O.3 1 <1> 0.0000 14 N 8.5310 0.0470 0.0000 N.am 1 <1> 0.0000 15 C 9.1190 -0.7620 0.0000 C.2 1 <1> 0.0000 16 N 10.0700 -0.4530 0.0000 N.am 1 <1> 0.0000 17 C 10.0700 0.5470 0.0000 C.2 1 <1> 0.0000 18 C 10.8790 1.1340 0.0000 C.2 1 <1> 0.0000 19 O 11.7920 0.7280 0.0000 O.2 1 <1> 0.0000 20 O 8.8100 -1.7130 0.0000 O.2 1 <1> 0.0000 21 C 9.1190 0.8560 0.0000 C.2 1 <1> 0.0000 22 C 6.0010 -0.4530 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 22 1 3 2 3 1 4 2 14 1 5 3 4 1 6 3 13 1 7 4 5 1 8 4 22 1 9 5 6 1 10 6 7 1 11 6 10 1 12 7 8 2 13 7 9 1 14 10 11 1 15 11 12 1 16 11 22 1 17 14 15 am 18 14 21 1 19 15 16 am 20 15 20 2 21 16 17 1 22 17 18 1 23 17 21 2 24 18 19 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE nikkomycin SZ 22 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O -1.3830 1.2220 0.0000 O.3 1 <1> 0.0000 2 C -2.2450 0.7830 0.0000 C.3 1 <1> 0.0000 3 C -3.1650 0.4840 0.0000 C.3 1 <1> 0.0000 4 O -4.0040 0.9680 0.0000 O.3 1 <1> 0.0000 5 C -4.8420 0.4840 0.0000 C.3 1 <1> 0.0000 6 C -5.3250 1.3220 0.0000 C.2 1 <1> 0.0000 7 O -4.8420 2.1600 0.0000 O.2 1 <1> 0.0000 8 O -6.2930 1.3220 0.0000 O.3 1 <1> 0.0000 9 C -4.8420 -0.4840 0.0000 C.3 1 <1> 0.0000 10 C -4.0040 -0.9680 0.0000 C.3 1 <1> 0.0000 11 O -4.4870 -1.8060 0.0000 O.3 1 <1> 0.0000 12 C -3.1650 -0.4840 0.0000 C.3 1 <1> 0.0000 13 O -2.2450 -0.7830 0.0000 O.3 1 <1> 0.0000 14 C -1.6760 0.0000 0.0000 C.3 1 <1> 0.0000 15 N -0.8380 -0.4840 0.0000 N.am 1 <1> 0.0000 16 C -0.8380 -1.4520 0.0000 C.2 1 <1> 0.0000 17 C 0.0000 -1.9360 0.0000 C.2 1 <1> 0.0000 18 C 0.8380 -1.4520 0.0000 C.2 1 <1> 0.0000 19 N 0.8380 -0.4840 0.0000 N.am 1 <1> 0.0000 20 O 1.6760 -1.9360 0.0000 O.2 1 <1> 0.0000 21 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 22 O 0.0000 0.9680 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 14 1 4 3 4 1 5 3 12 1 6 4 5 1 7 5 6 1 8 5 9 1 9 6 7 2 10 6 8 1 11 9 10 1 12 10 11 1 13 10 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 15 21 am 19 16 17 2 20 17 18 1 21 18 19 am 22 18 20 2 23 19 21 am 24 21 22 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE PLATENSIMYCIN 32 36 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.4450 -0.5240 0.0000 O.3 1 <1> 0.0000 2 C 2.5370 -0.1190 0.0000 C.3 1 <1> 0.0000 3 C 2.6400 0.8700 0.0000 C.3 1 <1> 0.0000 4 C 3.6120 1.0790 0.0000 C.3 1 <1> 0.0000 5 C 4.2810 1.8220 0.0000 C.3 1 <1> 0.0000 6 C 5.1940 1.4150 0.0000 C.3 1 <1> 0.0000 7 C 5.1940 2.4150 0.0000 C.2 1 <1> 0.0000 8 C 6.0600 2.9150 0.0000 C.2 1 <1> 0.0000 9 C 6.9260 2.4150 0.0000 C.2 1 <1> 0.0000 10 C 6.9260 1.4150 0.0000 C.3 1 <1> 0.0000 11 C 7.4260 0.5490 0.0000 C.3 1 <1> 0.0000 12 C 7.9260 1.4150 0.0000 C.3 1 <1> 0.0000 13 C 8.4260 0.5490 0.0000 C.3 1 <1> 0.0000 14 C 9.4260 0.5490 0.0000 C.2 1 <1> 0.0000 15 N 9.9260 -0.3170 0.0000 N.am 1 <1> 0.0000 16 C 10.9260 -0.3170 0.0000 C.ar 1 <1> 0.0000 17 C 11.4260 0.5490 0.0000 C.ar 1 <1> 0.0000 18 C 12.4260 0.5490 0.0000 C.ar 1 <1> 0.0000 19 C 12.9260 -0.3170 0.0000 C.ar 1 <1> 0.0000 20 C 12.4260 -1.1830 0.0000 C.ar 1 <1> 0.0000 21 C 12.9260 -2.0490 0.0000 C.2 1 <1> 0.0000 22 O 12.4260 -2.9150 0.0000 O.2 1 <1> 0.0000 23 O 13.9260 -2.0490 0.0000 O.3 1 <1> 0.0000 24 O 10.9260 1.4150 0.0000 O.3 1 <1> 0.0000 25 C 11.4260 -1.1830 0.0000 C.ar 1 <1> 0.0000 26 O 10.9260 -2.0490 0.0000 O.3 1 <1> 0.0000 27 O 9.9260 1.4150 0.0000 O.2 1 <1> 0.0000 28 O 7.7930 2.9150 0.0000 O.2 1 <1> 0.0000 29 C 5.0900 0.4200 0.0000 C.3 1 <1> 0.0000 30 C 6.0600 0.9150 0.0000 C.3 1 <1> 0.0000 31 C 4.1120 0.2130 0.0000 C.3 1 <1> 0.0000 32 C 4.6120 -0.6530 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 31 1 3 2 3 1 4 2 30 1 5 3 4 1 6 4 5 1 7 4 31 1 8 5 6 1 9 6 7 1 10 6 29 1 11 6 30 1 12 7 8 2 13 8 9 1 14 9 10 1 15 9 28 2 16 10 11 1 17 10 12 1 18 10 30 1 19 12 13 1 20 13 14 1 21 14 15 am 22 14 27 2 23 15 16 1 24 16 17 ar 25 16 25 ar 26 17 18 ar 27 17 24 1 28 18 19 ar 29 19 20 ar 30 20 21 1 31 20 25 ar 32 21 22 2 33 21 23 1 34 25 26 1 35 29 31 1 36 31 32 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Epostatin 31 33 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.8560 -1.3600 0.0000 O.3 1 <1> 0.0000 2 C 8.8560 -0.3600 0.0000 C.3 1 <1> 0.0000 3 C 8.8560 0.6400 0.0000 C.3 1 <1> 0.0000 4 C 7.9900 1.1400 0.0000 C.3 1 <1> 0.0000 5 C 7.9900 2.1400 0.0000 C.3 1 <1> 0.0000 6 C 7.1240 2.6400 0.0000 C.3 1 <1> 0.0000 7 C 7.1240 3.6400 0.0000 C.3 1 <1> 0.0000 8 C 6.2580 4.1400 0.0000 C.3 1 <1> 0.0000 9 C 6.2580 5.1400 0.0000 C.3 1 <1> 0.0000 10 C 9.7220 1.1400 0.0000 C.3 1 <1> 0.0000 11 N 10.5880 0.6400 0.0000 N.3 1 <1> 0.0000 12 C 10.5880 -0.3600 0.0000 C.3 1 <1> 0.0000 13 C 11.3250 -1.0270 0.0000 C.2 1 <1> 0.0000 14 C 10.9200 -1.9340 0.0000 C.2 1 <1> 0.0000 15 C 9.9310 -1.8310 0.0000 C.2 1 <1> 0.0000 16 C 9.2640 -2.5760 0.0000 C.2 1 <1> 0.0000 17 C 8.2850 -2.3700 0.0000 C.2 1 <1> 0.0000 18 C 7.6170 -3.1140 0.0000 C.2 1 <1> 0.0000 19 C 6.6390 -2.9080 0.0000 C.2 1 <1> 0.0000 20 N 5.9710 -3.6520 0.0000 N.am 1 <1> 0.0000 21 C 4.9920 -3.4460 0.0000 C.3 1 <1> 0.0000 22 C 4.3250 -4.1900 0.0000 C.2 1 <1> 0.0000 23 O 4.6350 -5.1400 0.0000 O.2 1 <1> 0.0000 24 O 3.3460 -3.9840 0.0000 O.3 1 <1> 0.0000 25 C 4.6820 -2.4950 0.0000 C.3 1 <1> 0.0000 26 C 3.7030 -2.2890 0.0000 C.3 1 <1> 0.0000 27 C 3.3930 -1.3380 0.0000 C.2 1 <1> 0.0000 28 N 2.4140 -1.1320 0.0000 N.am 1 <1> 0.0000 29 O 4.0600 -0.5940 0.0000 O.2 1 <1> 0.0000 30 O 6.3280 -1.9570 0.0000 O.2 1 <1> 0.0000 31 C 9.7220 -0.8600 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 31 1 3 2 3 1 4 2 31 1 5 3 4 1 6 3 10 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 1 12 10 11 1 13 11 12 1 14 12 13 1 15 12 31 1 16 13 14 2 17 14 15 1 18 15 16 2 19 15 31 1 20 16 17 1 21 17 18 2 22 18 19 1 23 19 20 am 24 19 30 2 25 20 21 1 26 21 22 1 27 21 25 1 28 22 23 2 29 22 24 1 30 25 26 1 31 26 27 1 32 27 28 am 33 27 29 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Anhydromaggiemycin 30 33 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3980 -1.4250 0.0000 O.3 1 <1> 0.0000 2 C 6.3980 -0.4250 0.0000 C.ar 1 <1> 0.0000 3 C 7.2640 0.0750 0.0000 C.ar 1 <1> 0.0000 4 C 8.1580 -0.4590 0.0000 C.2 1 <1> 0.0000 5 C 9.0640 0.0540 0.0000 C.ar 1 <1> 0.0000 6 C 9.9950 -0.5020 0.0000 C.ar 1 <1> 0.0000 7 C 10.9390 0.0330 0.0000 C.ar 1 <1> 0.0000 8 C 10.9390 1.1180 0.0000 C.ar 1 <1> 0.0000 9 C 9.9950 1.6530 0.0000 C.ar 1 <1> 0.0000 10 O 9.9840 2.6530 0.0000 O.3 1 <1> 0.0000 11 C 9.0640 1.0960 0.0000 C.ar 1 <1> 0.0000 12 C 8.1580 1.6100 0.0000 C.2 1 <1> 0.0000 13 O 8.1460 2.6100 0.0000 O.2 1 <1> 0.0000 14 O 8.1460 -1.4590 0.0000 O.2 1 <1> 0.0000 15 C 7.2640 1.0750 0.0000 C.ar 1 <1> 0.0000 16 C 6.3980 1.5750 0.0000 C.ar 1 <1> 0.0000 17 C 5.5320 1.0750 0.0000 C.ar 1 <1> 0.0000 18 C 4.6380 1.6100 0.0000 C.ar 1 <1> 0.0000 19 C 3.7320 1.0960 0.0000 C.ar 1 <1> 0.0000 20 C 3.7320 0.0540 0.0000 C.ar 1 <1> 0.0000 21 C 2.8680 -0.4490 0.0000 C.3 1 <1> 0.0000 22 C 2.0000 0.0480 0.0000 C.3 1 <1> 0.0000 23 C 4.6380 -0.4590 0.0000 C.ar 1 <1> 0.0000 24 C 4.6500 -1.4590 0.0000 C.2 1 <1> 0.0000 25 O 5.5210 -1.9490 0.0000 O.2 1 <1> 0.0000 26 O 3.7900 -1.9690 0.0000 O.3 1 <1> 0.0000 27 C 3.8010 -2.9690 0.0000 C.3 1 <1> 0.0000 28 O 4.6500 2.6100 0.0000 O.3 1 <1> 0.0000 29 O 6.3980 2.5750 0.0000 O.3 1 <1> 0.0000 30 C 5.5320 0.0750 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 30 ar 4 3 4 1 5 3 15 ar 6 4 5 1 7 4 14 2 8 5 6 ar 9 5 11 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 1 14 9 11 ar 15 11 12 1 16 12 13 2 17 12 15 1 18 15 16 ar 19 16 17 ar 20 16 29 1 21 17 18 ar 22 17 30 ar 23 18 19 ar 24 18 28 1 25 19 20 ar 26 20 21 1 27 20 23 ar 28 21 22 1 29 23 24 1 30 23 30 ar 31 24 25 2 32 24 26 1 33 26 27 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Tetracenomycin B3 29 32 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.1460 1.8590 0.0000 O.3 1 <1> 0.0000 2 C 8.1580 0.8590 0.0000 C.ar 1 <1> 0.0000 3 C 9.0640 0.3450 0.0000 C.ar 1 <1> 0.0000 4 C 9.9950 0.9020 0.0000 C.ar 1 <1> 0.0000 5 C 9.9840 1.9020 0.0000 C.3 1 <1> 0.0000 6 C 10.9390 0.3670 0.0000 C.ar 1 <1> 0.0000 7 C 11.8030 0.8700 0.0000 C.2 1 <1> 0.0000 8 O 11.7990 1.8700 0.0000 O.2 1 <1> 0.0000 9 O 12.6710 0.3740 0.0000 O.3 1 <1> 0.0000 10 C 10.9390 -0.7180 0.0000 C.ar 1 <1> 0.0000 11 C 9.9950 -1.2530 0.0000 C.ar 1 <1> 0.0000 12 O 11.8030 -1.2210 0.0000 O.3 1 <1> 0.0000 13 C 9.0640 -0.6960 0.0000 C.ar 1 <1> 0.0000 14 C 8.1580 -1.2100 0.0000 C.ar 1 <1> 0.0000 15 C 7.2640 -0.6750 0.0000 C.ar 1 <1> 0.0000 16 C 6.3980 -1.1750 0.0000 C.2 1 <1> 0.0000 17 C 5.5320 -0.6750 0.0000 C.ar 1 <1> 0.0000 18 C 4.6380 -1.2100 0.0000 C.ar 1 <1> 0.0000 19 C 3.7320 -0.6960 0.0000 C.ar 1 <1> 0.0000 20 C 3.7320 0.3450 0.0000 C.ar 1 <1> 0.0000 21 C 4.6380 0.8590 0.0000 C.ar 1 <1> 0.0000 22 O 4.6500 1.8590 0.0000 O.3 1 <1> 0.0000 23 O 2.8680 -1.2000 0.0000 O.3 1 <1> 0.0000 24 C 2.0000 -0.7030 0.0000 C.3 1 <1> 0.0000 25 C 5.5320 0.3250 0.0000 C.ar 1 <1> 0.0000 26 C 6.3980 0.8250 0.0000 C.2 1 <1> 0.0000 27 O 6.3980 1.8250 0.0000 O.2 1 <1> 0.0000 28 O 6.3980 -2.1750 0.0000 O.2 1 <1> 0.0000 29 C 7.2640 0.3250 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 29 ar 4 3 4 ar 5 3 13 ar 6 4 5 1 7 4 6 ar 8 6 7 1 9 6 10 ar 10 7 8 2 11 7 9 1 12 10 11 ar 13 10 12 1 14 11 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 1 18 15 29 ar 19 16 17 1 20 16 28 2 21 17 18 ar 22 17 25 ar 23 18 19 ar 24 19 20 ar 25 19 23 1 26 20 21 ar 27 21 22 1 28 21 25 ar 29 23 24 1 30 25 26 1 31 26 27 2 32 26 29 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 50906726 35 40 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6440 2.0820 0.0000 O.2 1 <1> 0.0000 2 C 5.5080 1.5790 0.0000 C.2 1 <1> 0.0000 3 C 6.4140 2.0930 0.0000 C.2 1 <1> 0.0000 4 C 7.2840 1.6000 0.0000 C.2 1 <1> 0.0000 5 C 7.3080 0.5580 0.0000 C.3 1 <1> 0.0000 6 C 6.4140 0.0240 0.0000 C.3 1 <1> 0.0000 7 C 6.4260 -0.9760 0.0000 C.2 1 <1> 0.0000 8 C 7.3320 -1.4900 0.0000 C.2 1 <1> 0.0000 9 C 7.3320 -2.5320 0.0000 C.2 1 <1> 0.0000 10 C 6.4260 -3.0460 0.0000 C.2 1 <1> 0.0000 11 C 6.4140 -4.0460 0.0000 C.2 1 <1> 0.0000 12 O 5.5430 -4.5360 0.0000 O.2 1 <1> 0.0000 13 O 7.2750 -4.5560 0.0000 O.3 1 <1> 0.0000 14 C 5.5320 -2.5110 0.0000 C.2 1 <1> 0.0000 15 N 4.6660 -3.0110 0.0000 N.2 1 <1> 0.0000 16 C 3.8000 -2.5110 0.0000 C.ar 1 <1> 0.0000 17 C 2.9060 -3.0460 0.0000 C.ar 1 <1> 0.0000 18 C 2.0000 -2.5320 0.0000 C.ar 1 <1> 0.0000 19 C 2.0000 -1.4900 0.0000 C.ar 1 <1> 0.0000 20 C 2.9060 -0.9760 0.0000 C.ar 1 <1> 0.0000 21 O 2.9180 0.0240 0.0000 O.3 1 <1> 0.0000 22 C 3.8000 -1.5110 0.0000 C.ar 1 <1> 0.0000 23 N 4.6660 -1.0110 0.0000 N.pl3 1 <1> 0.0000 24 O 8.1960 -0.9870 0.0000 O.2 1 <1> 0.0000 25 C 5.5320 -1.5110 0.0000 C.2 1 <1> 0.0000 26 N 8.1460 2.1060 0.0000 N.pl3 1 <1> 0.0000 27 C 8.1390 3.1060 0.0000 C.2 1 <1> 0.0000 28 C 9.0450 3.6200 0.0000 C.2 1 <1> 0.0000 29 C 9.0450 4.6620 0.0000 C.2 1 <1> 0.0000 30 C 8.1390 5.1760 0.0000 C.2 1 <1> 0.0000 31 C 7.2450 4.6410 0.0000 C.2 1 <1> 0.0000 32 O 6.3690 5.1240 0.0000 O.2 1 <1> 0.0000 33 C 7.2690 3.6000 0.0000 C.2 1 <1> 0.0000 34 N 6.4070 3.0930 0.0000 N.2 1 <1> 0.0000 35 C 5.5080 0.5370 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 35 1 4 3 4 2 5 3 34 1 6 4 5 1 7 4 26 1 8 5 6 1 9 6 7 1 10 6 35 1 11 7 8 1 12 7 25 2 13 8 9 1 14 8 24 2 15 9 10 2 16 10 11 1 17 10 14 1 18 11 12 2 19 11 13 1 20 14 15 2 21 14 25 1 22 15 16 1 23 16 17 ar 24 16 22 ar 25 17 18 ar 26 18 19 ar 27 19 20 ar 28 20 21 1 29 20 22 ar 30 22 23 1 31 23 25 1 32 26 27 1 33 27 28 2 34 27 33 1 35 28 29 1 36 29 30 2 37 30 31 1 38 31 32 2 39 31 33 1 40 33 34 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 50906725 35 41 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.0910 -0.4790 0.0000 O.3 1 <1> 0.0000 2 C 3.4960 -1.3870 0.0000 C.ar 1 <1> 0.0000 3 C 3.0600 -2.3260 0.0000 C.ar 1 <1> 0.0000 4 C 3.6610 -3.1690 0.0000 C.ar 1 <1> 0.0000 5 C 3.2500 -4.0800 0.0000 C.2 1 <1> 0.0000 6 O 3.8340 -4.8920 0.0000 O.2 1 <1> 0.0000 7 O 2.2550 -4.1800 0.0000 O.3 1 <1> 0.0000 8 C 4.6910 -3.0610 0.0000 C.ar 1 <1> 0.0000 9 C 5.1060 -2.1120 0.0000 C.ar 1 <1> 0.0000 10 N 6.1750 -1.9760 0.0000 N.2 1 <1> 0.0000 11 C 6.8220 -2.8390 0.0000 C.2 1 <1> 0.0000 12 C 7.9360 -2.6970 0.0000 C.2 1 <1> 0.0000 13 C 8.6100 -3.5960 0.0000 C.2 1 <1> 0.0000 14 C 8.1600 -4.6260 0.0000 C.2 1 <1> 0.0000 15 C 7.0430 -4.7420 0.0000 C.2 1 <1> 0.0000 16 O 8.3260 -1.7760 0.0000 O.2 1 <1> 0.0000 17 C 6.3900 -3.8270 0.0000 C.2 1 <1> 0.0000 18 N 5.3170 -3.9390 0.0000 N.pl3 1 <1> 0.0000 19 C 4.4850 -1.2840 0.0000 C.ar 1 <1> 0.0000 20 C 4.6940 -0.3120 0.0000 C.3 1 <1> 0.0000 21 C 5.5600 0.1880 0.0000 C.3 1 <1> 0.0000 22 C 5.5600 1.1880 0.0000 C.2 1 <1> 0.0000 23 C 4.6940 1.6880 0.0000 C.2 1 <1> 0.0000 24 C 3.8280 1.1880 0.0000 C.3 1 <1> 0.0000 25 O 2.9620 1.6880 0.0000 O.3 1 <1> 0.0000 26 N 4.6780 2.7300 0.0000 N.2 1 <1> 0.0000 27 C 5.5760 3.2570 0.0000 C.2 1 <1> 0.0000 28 C 5.5590 4.3420 0.0000 C.2 1 <1> 0.0000 29 C 6.4950 4.8920 0.0000 C.2 1 <1> 0.0000 30 C 7.4340 4.3500 0.0000 C.2 1 <1> 0.0000 31 C 7.4260 3.2640 0.0000 C.2 1 <1> 0.0000 32 O 4.6870 4.8320 0.0000 O.2 1 <1> 0.0000 33 C 6.4780 2.7370 0.0000 C.2 1 <1> 0.0000 34 N 6.4700 1.6950 0.0000 N.pl3 1 <1> 0.0000 35 C 3.8280 0.1880 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 35 1 3 2 3 ar 4 2 19 ar 5 3 4 ar 6 4 5 1 7 4 8 ar 8 5 6 2 9 5 7 1 10 8 9 ar 11 8 18 1 12 9 10 1 13 9 19 ar 14 10 11 2 15 11 12 1 16 11 17 1 17 12 13 1 18 12 16 2 19 13 14 2 20 14 15 1 21 15 17 2 22 17 18 1 23 19 20 1 24 20 21 1 25 20 35 1 26 21 22 1 27 22 23 2 28 22 34 1 29 23 24 1 30 23 26 1 31 24 25 1 32 24 35 1 33 26 27 2 34 27 28 1 35 27 33 1 36 28 29 1 37 28 32 2 38 29 30 2 39 30 31 1 40 31 33 2 41 33 34 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE PD 113270 28 28 1 0 0 SMALL NO_CHARGES @ATOM 1 P 3.4030 2.2500 0.0000 P.3 1 <1> 0.0000 2 O 3.9030 1.3840 0.0000 O.2 1 <1> 0.0000 3 O 2.9030 3.1160 0.0000 O.3 1 <1> 0.0000 4 O 2.5370 1.7500 0.0000 O.3 1 <1> 0.0000 5 O 4.2690 2.7500 0.0000 O.3 1 <1> 0.0000 6 C 5.1350 2.2500 0.0000 C.3 1 <1> 0.0000 7 C 5.1350 1.2500 0.0000 C.3 1 <1> 0.0000 8 C 6.0010 0.7500 0.0000 C.3 1 <1> 0.0000 9 C 6.0010 -0.2500 0.0000 C.2 1 <1> 0.0000 10 C 6.8670 -0.7500 0.0000 C.2 1 <1> 0.0000 11 C 6.8670 -1.7500 0.0000 C.2 1 <1> 0.0000 12 C 7.7330 -2.2500 0.0000 C.2 1 <1> 0.0000 13 C 7.7330 -3.2500 0.0000 C.2 1 <1> 0.0000 14 C 8.5990 -3.7500 0.0000 C.2 1 <1> 0.0000 15 C 8.5990 -4.7500 0.0000 C.3 1 <1> 0.0000 16 O 6.8670 1.2500 0.0000 O.3 1 <1> 0.0000 17 C 6.0010 2.7500 0.0000 C.3 1 <1> 0.0000 18 C 6.5010 1.8840 0.0000 C.3 1 <1> 0.0000 19 C 6.8670 3.2500 0.0000 C.2 1 <1> 0.0000 20 C 7.7330 2.7500 0.0000 C.2 1 <1> 0.0000 21 C 8.5990 3.2500 0.0000 C.3 1 <1> 0.0000 22 C 8.5990 4.2500 0.0000 C.3 1 <1> 0.0000 23 C 9.4650 4.7500 0.0000 C.2 1 <1> 0.0000 24 C 10.3310 4.2500 0.0000 C.2 1 <1> 0.0000 25 C 10.3310 3.2500 0.0000 C.2 1 <1> 0.0000 26 O 11.1970 2.7500 0.0000 O.2 1 <1> 0.0000 27 O 9.4650 2.7500 0.0000 O.3 1 <1> 0.0000 28 O 5.5010 3.6160 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 6 17 1 8 7 8 1 9 8 9 1 10 8 16 1 11 9 10 2 12 10 11 1 13 11 12 2 14 12 13 1 15 13 14 2 16 14 15 1 17 17 18 1 18 17 19 1 19 17 28 1 20 19 20 2 21 20 21 1 22 21 22 1 23 21 27 1 24 22 23 1 25 23 24 2 26 24 25 1 27 25 26 2 28 25 27 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Aklavinone 30 33 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.4970 0.0510 0.0000 O.3 1 <1> 0.0000 2 C 3.4970 0.0540 0.0000 C.3 1 <1> 0.0000 3 C 3.0000 -0.8130 0.0000 C.3 1 <1> 0.0000 4 C 2.0000 -0.8170 0.0000 C.3 1 <1> 0.0000 5 C 3.4970 1.0960 0.0000 C.3 1 <1> 0.0000 6 C 4.4030 1.6100 0.0000 C.3 1 <1> 0.0000 7 C 5.2970 1.0750 0.0000 C.ar 1 <1> 0.0000 8 C 6.1630 1.5750 0.0000 C.ar 1 <1> 0.0000 9 C 7.0290 1.0750 0.0000 C.ar 1 <1> 0.0000 10 C 7.9230 1.6100 0.0000 C.2 1 <1> 0.0000 11 C 8.8290 1.0960 0.0000 C.ar 1 <1> 0.0000 12 C 9.7600 1.6530 0.0000 C.ar 1 <1> 0.0000 13 C 10.7040 1.1180 0.0000 C.ar 1 <1> 0.0000 14 C 10.7040 0.0330 0.0000 C.ar 1 <1> 0.0000 15 C 9.7600 -0.5020 0.0000 C.ar 1 <1> 0.0000 16 O 9.7480 2.6530 0.0000 O.3 1 <1> 0.0000 17 C 8.8290 0.0540 0.0000 C.ar 1 <1> 0.0000 18 C 7.9230 -0.4590 0.0000 C.2 1 <1> 0.0000 19 O 7.9110 -1.4590 0.0000 O.2 1 <1> 0.0000 20 O 7.9110 2.6100 0.0000 O.2 1 <1> 0.0000 21 C 7.0290 0.0750 0.0000 C.ar 1 <1> 0.0000 22 C 6.1630 -0.4250 0.0000 C.ar 1 <1> 0.0000 23 O 6.1630 2.5750 0.0000 O.3 1 <1> 0.0000 24 C 5.2970 0.0750 0.0000 C.ar 1 <1> 0.0000 25 O 4.4140 2.6100 0.0000 O.3 1 <1> 0.0000 26 C 4.4030 -0.4590 0.0000 C.3 1 <1> 0.0000 27 C 4.4140 -1.4590 0.0000 C.2 1 <1> 0.0000 28 O 5.2860 -1.9490 0.0000 O.2 1 <1> 0.0000 29 O 3.5540 -1.9690 0.0000 O.3 1 <1> 0.0000 30 C 3.5660 -2.9690 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 26 1 5 3 4 1 6 5 6 1 7 6 7 1 8 6 25 1 9 7 8 ar 10 7 24 ar 11 8 9 ar 12 8 23 1 13 9 10 1 14 9 21 ar 15 10 11 1 16 10 20 2 17 11 12 ar 18 11 17 ar 19 12 13 ar 20 12 16 1 21 13 14 ar 22 14 15 ar 23 15 17 ar 24 17 18 1 25 18 19 2 26 18 21 1 27 21 22 ar 28 22 24 ar 29 24 26 1 30 26 27 1 31 27 28 2 32 27 29 1 33 29 30 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Urdamycinone B 33 37 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.5260 3.1640 0.0000 O.3 1 <1> 0.0000 2 C 5.5220 4.1640 0.0000 C.3 1 <1> 0.0000 3 C 6.3860 4.6680 0.0000 C.3 1 <1> 0.0000 4 C 4.6540 4.6610 0.0000 C.3 1 <1> 0.0000 5 C 3.7900 4.1580 0.0000 C.3 1 <1> 0.0000 6 C 3.7940 3.1580 0.0000 C.3 1 <1> 0.0000 7 O 2.9220 4.6540 0.0000 O.3 1 <1> 0.0000 8 O 4.6510 5.6610 0.0000 O.3 1 <1> 0.0000 9 C 4.6620 2.6610 0.0000 C.3 1 <1> 0.0000 10 C 4.6660 1.6610 0.0000 C.ar 1 <1> 0.0000 11 C 5.5680 1.1400 0.0000 C.ar 1 <1> 0.0000 12 C 5.5600 0.0980 0.0000 C.ar 1 <1> 0.0000 13 C 4.6500 -0.4080 0.0000 C.ar 1 <1> 0.0000 14 C 4.6500 -1.4080 0.0000 C.2 1 <1> 0.0000 15 C 3.7840 -1.9080 0.0000 C.ar 1 <1> 0.0000 16 C 2.9180 -1.4080 0.0000 C.ar 1 <1> 0.0000 17 C 2.0080 -1.9150 0.0000 C.ar 1 <1> 0.0000 18 C 2.0000 -2.9570 0.0000 C.ar 1 <1> 0.0000 19 C 2.9020 -3.4780 0.0000 C.ar 1 <1> 0.0000 20 C 2.8940 -4.5620 0.0000 C.3 1 <1> 0.0000 21 C 3.8330 -5.1050 0.0000 C.3 1 <1> 0.0000 22 C 3.3370 -5.9730 0.0000 C.3 1 <1> 0.0000 23 C 4.7690 -4.5550 0.0000 C.3 1 <1> 0.0000 24 C 4.7520 -3.4700 0.0000 C.2 1 <1> 0.0000 25 O 5.6080 -2.9540 0.0000 O.2 1 <1> 0.0000 26 O 4.3370 -5.9690 0.0000 O.3 1 <1> 0.0000 27 C 2.9180 -0.4080 0.0000 C.2 1 <1> 0.0000 28 O 2.0520 0.0920 0.0000 O.2 1 <1> 0.0000 29 C 3.8000 -2.9500 0.0000 C.ar 1 <1> 0.0000 30 O 5.5160 -1.9080 0.0000 O.2 1 <1> 0.0000 31 C 3.7840 0.0920 0.0000 C.ar 1 <1> 0.0000 32 C 3.7680 1.1330 0.0000 C.ar 1 <1> 0.0000 33 O 2.8960 1.6230 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 8 1 7 5 6 1 8 5 7 1 9 6 9 1 10 9 10 1 11 10 11 ar 12 10 32 ar 13 11 12 ar 14 12 13 ar 15 13 14 1 16 13 31 ar 17 14 15 1 18 14 30 2 19 15 16 ar 20 15 29 ar 21 16 17 ar 22 16 27 1 23 17 18 ar 24 18 19 ar 25 19 20 1 26 19 29 ar 27 20 21 1 28 21 22 1 29 21 23 1 30 21 26 1 31 23 24 1 32 24 25 2 33 24 29 1 34 27 28 2 35 27 31 1 36 31 32 ar 37 32 33 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Furaquinocin H 30 32 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6240 1.9760 0.0000 O.3 1 <1> 0.0000 2 C 5.5700 1.6710 0.0000 C.ar 1 <1> 0.0000 3 C 6.4360 2.1710 0.0000 C.ar 1 <1> 0.0000 4 C 6.4200 3.2130 0.0000 C.2 1 <1> 0.0000 5 C 7.3180 3.7400 0.0000 C.2 1 <1> 0.0000 6 C 7.3140 4.7400 0.0000 C.3 1 <1> 0.0000 7 C 8.2200 3.2200 0.0000 C.2 1 <1> 0.0000 8 C 8.2120 2.1780 0.0000 C.2 1 <1> 0.0000 9 O 9.0720 1.6680 0.0000 O.2 1 <1> 0.0000 10 O 9.0880 3.7160 0.0000 O.3 1 <1> 0.0000 11 C 9.0920 4.7160 0.0000 C.3 1 <1> 0.0000 12 O 5.5480 3.7030 0.0000 O.2 1 <1> 0.0000 13 C 7.3020 1.6710 0.0000 C.ar 1 <1> 0.0000 14 C 7.3020 0.6710 0.0000 C.ar 1 <1> 0.0000 15 C 6.4360 0.1710 0.0000 C.ar 1 <1> 0.0000 16 O 6.4360 -0.8290 0.0000 O.3 1 <1> 0.0000 17 C 5.5700 0.6710 0.0000 C.ar 1 <1> 0.0000 18 C 4.6240 0.3660 0.0000 C.3 1 <1> 0.0000 19 C 4.9310 -0.5850 0.0000 C.3 1 <1> 0.0000 20 C 3.8140 -0.2200 0.0000 C.3 1 <1> 0.0000 21 C 3.9170 -1.2150 0.0000 C.3 1 <1> 0.0000 22 C 3.1070 -1.8010 0.0000 C.2 1 <1> 0.0000 23 C 3.2090 -2.7960 0.0000 C.2 1 <1> 0.0000 24 C 4.1220 -3.2040 0.0000 C.3 1 <1> 0.0000 25 O 4.2250 -4.1990 0.0000 O.3 1 <1> 0.0000 26 C 2.3990 -3.3820 0.0000 C.3 1 <1> 0.0000 27 O 2.5020 -4.3770 0.0000 O.3 1 <1> 0.0000 28 O 2.9010 0.1880 0.0000 O.3 1 <1> 0.0000 29 C 4.0400 1.1710 0.0000 C.3 1 <1> 0.0000 30 C 3.0400 1.1710 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 29 1 3 2 3 ar 4 2 17 ar 5 3 4 1 6 3 13 ar 7 4 5 1 8 4 12 2 9 5 6 1 10 5 7 2 11 7 8 1 12 7 10 1 13 8 9 2 14 8 13 1 15 10 11 1 16 13 14 ar 17 14 15 ar 18 15 16 1 19 15 17 ar 20 17 18 1 21 18 19 1 22 18 20 1 23 18 29 1 24 20 21 1 25 20 28 1 26 21 22 1 27 22 23 2 28 23 24 1 29 23 26 1 30 24 25 1 31 26 27 1 32 29 30 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE dehydrophos 20 19 1 0 0 SMALL NO_CHARGES @ATOM 1 P 7.8160 -0.5600 0.0000 P.3 1 <1> 0.0000 2 C 6.9500 -0.0600 0.0000 C.2 1 <1> 0.0000 3 C 6.9500 0.9400 0.0000 C.2 1 <1> 0.0000 4 N 6.0840 -0.5600 0.0000 N.am 1 <1> 0.0000 5 C 5.2180 -0.0600 0.0000 C.2 1 <1> 0.0000 6 C 4.3520 -0.5600 0.0000 C.3 1 <1> 0.0000 7 C 4.3520 -1.5600 0.0000 C.3 1 <1> 0.0000 8 C 3.4860 -2.0600 0.0000 C.3 1 <1> 0.0000 9 C 2.6200 -1.5600 0.0000 C.3 1 <1> 0.0000 10 C 3.4860 -3.0600 0.0000 C.3 1 <1> 0.0000 11 N 3.4860 -0.0600 0.0000 N.am 1 <1> 0.0000 12 C 3.4860 0.9400 0.0000 C.2 1 <1> 0.0000 13 C 2.6200 1.4400 0.0000 C.3 1 <1> 0.0000 14 N 2.6200 2.4400 0.0000 N.3 1 <1> 0.0000 15 O 4.3520 1.4400 0.0000 O.2 1 <1> 0.0000 16 O 5.2180 0.9400 0.0000 O.2 1 <1> 0.0000 17 O 7.3160 -1.4260 0.0000 O.2 1 <1> 0.0000 18 O 8.3160 0.3060 0.0000 O.3 1 <1> 0.0000 19 O 8.6820 -1.0600 0.0000 O.3 1 <1> 0.0000 20 C 9.5480 -0.5600 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 17 2 3 1 18 1 4 1 19 1 5 2 3 2 6 2 4 1 7 4 5 am 8 5 6 1 9 5 16 2 10 6 7 1 11 6 11 1 12 7 8 1 13 8 9 1 14 8 10 1 15 11 12 am 16 12 13 1 17 12 15 2 18 13 14 1 19 19 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE nogalamycinone 29 32 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.3120 0.0510 0.0000 O.3 1 <1> 0.0000 2 C 3.3120 0.0540 0.0000 C.3 1 <1> 0.0000 3 C 2.8150 -0.8130 0.0000 C.3 1 <1> 0.0000 4 C 3.3120 1.0960 0.0000 C.3 1 <1> 0.0000 5 C 4.2180 1.6100 0.0000 C.3 1 <1> 0.0000 6 C 5.1120 1.0750 0.0000 C.ar 1 <1> 0.0000 7 C 5.9780 1.5750 0.0000 C.ar 1 <1> 0.0000 8 C 6.8440 1.0750 0.0000 C.ar 1 <1> 0.0000 9 C 7.7380 1.6100 0.0000 C.2 1 <1> 0.0000 10 C 8.6440 1.0960 0.0000 C.ar 1 <1> 0.0000 11 C 9.5750 1.6530 0.0000 C.ar 1 <1> 0.0000 12 C 10.5190 1.1180 0.0000 C.ar 1 <1> 0.0000 13 C 10.5190 0.0330 0.0000 C.ar 1 <1> 0.0000 14 C 9.5750 -0.5020 0.0000 C.ar 1 <1> 0.0000 15 O 9.5640 2.6530 0.0000 O.3 1 <1> 0.0000 16 C 8.6440 0.0540 0.0000 C.ar 1 <1> 0.0000 17 C 7.7380 -0.4590 0.0000 C.2 1 <1> 0.0000 18 O 7.7260 -1.4590 0.0000 O.2 1 <1> 0.0000 19 O 7.7260 2.6100 0.0000 O.2 1 <1> 0.0000 20 C 6.8440 0.0750 0.0000 C.ar 1 <1> 0.0000 21 C 5.9780 -0.4250 0.0000 C.ar 1 <1> 0.0000 22 O 5.9780 2.5750 0.0000 O.3 1 <1> 0.0000 23 C 5.1120 0.0750 0.0000 C.ar 1 <1> 0.0000 24 O 4.2300 2.6100 0.0000 O.3 1 <1> 0.0000 25 C 4.2180 -0.4590 0.0000 C.3 1 <1> 0.0000 26 C 4.2300 -1.4590 0.0000 C.2 1 <1> 0.0000 27 O 5.1010 -1.9490 0.0000 O.2 1 <1> 0.0000 28 O 3.3700 -1.9690 0.0000 O.3 1 <1> 0.0000 29 C 3.3810 -2.9690 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 25 1 5 4 5 1 6 5 6 1 7 5 24 1 8 6 7 ar 9 6 23 ar 10 7 8 ar 11 7 22 1 12 8 9 1 13 8 20 ar 14 9 10 1 15 9 19 2 16 10 11 ar 17 10 16 ar 18 11 12 ar 19 11 15 1 20 12 13 ar 21 13 14 ar 22 14 16 ar 23 16 17 1 24 17 18 2 25 17 20 1 26 20 21 ar 27 21 23 ar 28 23 25 1 29 25 26 1 30 26 27 2 31 26 28 1 32 28 29 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Auramycinone 29 32 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.3120 0.0510 0.0000 O.3 1 <1> 0.0000 2 C 3.3120 0.0540 0.0000 C.3 1 <1> 0.0000 3 C 2.8150 -0.8130 0.0000 C.3 1 <1> 0.0000 4 C 3.3120 1.0960 0.0000 C.3 1 <1> 0.0000 5 C 4.2180 1.6100 0.0000 C.3 1 <1> 0.0000 6 C 5.1120 1.0750 0.0000 C.ar 1 <1> 0.0000 7 C 5.9780 1.5750 0.0000 C.ar 1 <1> 0.0000 8 C 6.8440 1.0750 0.0000 C.ar 1 <1> 0.0000 9 C 7.7380 1.6100 0.0000 C.2 1 <1> 0.0000 10 C 8.6440 1.0960 0.0000 C.ar 1 <1> 0.0000 11 C 9.5750 1.6530 0.0000 C.ar 1 <1> 0.0000 12 C 10.5190 1.1180 0.0000 C.ar 1 <1> 0.0000 13 C 10.5190 0.0330 0.0000 C.ar 1 <1> 0.0000 14 C 9.5750 -0.5020 0.0000 C.ar 1 <1> 0.0000 15 O 9.5640 2.6530 0.0000 O.3 1 <1> 0.0000 16 C 8.6440 0.0540 0.0000 C.ar 1 <1> 0.0000 17 C 7.7380 -0.4590 0.0000 C.2 1 <1> 0.0000 18 O 7.7260 -1.4590 0.0000 O.2 1 <1> 0.0000 19 O 7.7260 2.6100 0.0000 O.2 1 <1> 0.0000 20 C 6.8440 0.0750 0.0000 C.ar 1 <1> 0.0000 21 C 5.9780 -0.4250 0.0000 C.ar 1 <1> 0.0000 22 O 5.9780 2.5750 0.0000 O.3 1 <1> 0.0000 23 C 5.1120 0.0750 0.0000 C.ar 1 <1> 0.0000 24 O 4.2300 2.6100 0.0000 O.3 1 <1> 0.0000 25 C 4.2180 -0.4590 0.0000 C.3 1 <1> 0.0000 26 C 4.2300 -1.4590 0.0000 C.2 1 <1> 0.0000 27 O 5.1010 -1.9490 0.0000 O.2 1 <1> 0.0000 28 O 3.3700 -1.9690 0.0000 O.3 1 <1> 0.0000 29 C 3.3810 -2.9690 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 25 1 5 4 5 1 6 5 6 1 7 5 24 1 8 6 7 ar 9 6 23 ar 10 7 8 ar 11 7 22 1 12 8 9 1 13 8 20 ar 14 9 10 1 15 9 19 2 16 10 11 ar 17 10 16 ar 18 11 12 ar 19 11 15 1 20 12 13 ar 21 13 14 ar 22 14 16 ar 23 16 17 1 24 17 18 2 25 17 20 1 26 20 21 ar 27 21 23 ar 28 23 25 1 29 25 26 1 30 26 27 2 31 26 28 1 32 28 29 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Eponemycin 28 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.0000 4.5620 0.0000 O.3 1 <1> 0.0000 2 C 2.0000 3.5620 0.0000 C.3 1 <1> 0.0000 3 C 2.8660 4.0620 0.0000 C.3 1 <1> 0.0000 4 C 3.3660 4.9280 0.0000 C.3 1 <1> 0.0000 5 O 2.8660 5.7940 0.0000 O.3 1 <1> 0.0000 6 C 3.3660 3.1960 0.0000 C.2 1 <1> 0.0000 7 C 4.3660 3.1960 0.0000 C.3 1 <1> 0.0000 8 C 4.8660 4.0620 0.0000 C.3 1 <1> 0.0000 9 C 5.8660 4.0620 0.0000 C.2 1 <1> 0.0000 10 C 6.3660 3.1960 0.0000 C.2 1 <1> 0.0000 11 C 6.3660 4.9280 0.0000 C.3 1 <1> 0.0000 12 N 4.8660 2.3300 0.0000 N.am 1 <1> 0.0000 13 C 4.3660 1.4640 0.0000 C.2 1 <1> 0.0000 14 C 4.8660 0.5980 0.0000 C.3 1 <1> 0.0000 15 C 5.8660 0.5980 0.0000 C.3 1 <1> 0.0000 16 O 6.3660 -0.2680 0.0000 O.3 1 <1> 0.0000 17 N 4.3660 -0.2680 0.0000 N.am 1 <1> 0.0000 18 C 4.8660 -1.1340 0.0000 C.2 1 <1> 0.0000 19 C 4.3660 -2.0010 0.0000 C.3 1 <1> 0.0000 20 C 4.8660 -2.8660 0.0000 C.3 1 <1> 0.0000 21 C 4.3660 -3.7330 0.0000 C.3 1 <1> 0.0000 22 C 4.8660 -4.5990 0.0000 C.3 1 <1> 0.0000 23 C 4.3660 -5.4650 0.0000 C.3 1 <1> 0.0000 24 C 3.3660 -5.4650 0.0000 C.3 1 <1> 0.0000 25 C 4.8660 -6.3310 0.0000 C.3 1 <1> 0.0000 26 O 5.8660 -1.1340 0.0000 O.2 1 <1> 0.0000 27 O 3.3660 1.4640 0.0000 O.2 1 <1> 0.0000 28 O 2.8660 2.3300 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 2 3 1 4 3 4 1 5 3 6 1 6 4 5 1 7 6 7 1 8 6 28 2 9 7 8 1 10 7 12 1 11 8 9 1 12 9 10 2 13 9 11 1 14 12 13 am 15 13 14 1 16 13 27 2 17 14 15 1 18 14 17 1 19 15 16 1 20 17 18 am 21 18 19 1 22 18 26 2 23 19 20 1 24 20 21 1 25 21 22 1 26 22 23 1 27 23 24 1 28 23 25 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Daunorubicinone 29 32 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.0070 -1.5280 0.0000 O.3 1 <1> 0.0000 2 C 3.5030 -0.6600 0.0000 C.3 1 <1> 0.0000 3 C 2.5030 -0.6640 0.0000 C.2 1 <1> 0.0000 4 C 2.0000 0.2010 0.0000 C.3 1 <1> 0.0000 5 O 2.0070 -1.5310 0.0000 O.2 1 <1> 0.0000 6 C 4.4090 -1.1740 0.0000 C.3 1 <1> 0.0000 7 C 5.3030 -0.6390 0.0000 C.ar 1 <1> 0.0000 8 C 6.1690 -1.1390 0.0000 C.ar 1 <1> 0.0000 9 C 7.0350 -0.6390 0.0000 C.ar 1 <1> 0.0000 10 C 7.9290 -1.1740 0.0000 C.2 1 <1> 0.0000 11 C 8.8350 -0.6600 0.0000 C.ar 1 <1> 0.0000 12 C 9.7670 -1.2170 0.0000 C.ar 1 <1> 0.0000 13 C 10.7100 -0.6810 0.0000 C.ar 1 <1> 0.0000 14 C 10.7100 0.4040 0.0000 C.ar 1 <1> 0.0000 15 C 9.7670 0.9390 0.0000 C.ar 1 <1> 0.0000 16 O 9.7550 1.9390 0.0000 O.3 1 <1> 0.0000 17 C 10.6150 2.4490 0.0000 C.3 1 <1> 0.0000 18 C 8.8350 0.3820 0.0000 C.ar 1 <1> 0.0000 19 C 7.9290 0.8960 0.0000 C.2 1 <1> 0.0000 20 O 7.9180 1.8960 0.0000 O.2 1 <1> 0.0000 21 O 7.9180 -2.1730 0.0000 O.2 1 <1> 0.0000 22 C 7.0350 0.3610 0.0000 C.ar 1 <1> 0.0000 23 C 6.1690 0.8610 0.0000 C.ar 1 <1> 0.0000 24 O 6.1690 1.8610 0.0000 O.3 1 <1> 0.0000 25 O 6.1690 -2.1390 0.0000 O.3 1 <1> 0.0000 26 C 5.3030 0.3610 0.0000 C.ar 1 <1> 0.0000 27 C 4.4090 0.8960 0.0000 C.3 1 <1> 0.0000 28 O 4.4210 1.8960 0.0000 O.3 1 <1> 0.0000 29 C 3.5030 0.3820 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 2 29 1 5 3 4 1 6 3 5 2 7 6 7 1 8 7 8 ar 9 7 26 ar 10 8 9 ar 11 8 25 1 12 9 10 1 13 9 22 ar 14 10 11 1 15 10 21 2 16 11 12 ar 17 11 18 ar 18 12 13 ar 19 13 14 ar 20 14 15 ar 21 15 16 1 22 15 18 ar 23 16 17 1 24 18 19 1 25 19 20 2 26 19 22 1 27 22 23 ar 28 23 24 1 29 23 26 ar 30 26 27 1 31 27 28 1 32 27 29 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE AR-1C4972 29 32 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4170 0.4760 0.0000 O.3 1 <1> 0.0000 2 C 4.8290 1.2840 0.0000 C.3 1 <1> 0.0000 3 C 3.8340 1.1800 0.0000 C.3 1 <1> 0.0000 4 C 3.2470 1.9890 0.0000 C.3 1 <1> 0.0000 5 C 3.6530 2.9030 0.0000 C.3 1 <1> 0.0000 6 C 4.6480 3.0070 0.0000 C.3 1 <1> 0.0000 7 C 5.0550 3.9210 0.0000 C.2 1 <1> 0.0000 8 O 4.4670 4.7300 0.0000 O.2 1 <1> 0.0000 9 O 6.0490 4.0250 0.0000 O.3 1 <1> 0.0000 10 O 3.0660 3.7120 0.0000 O.3 1 <1> 0.0000 11 O 2.2520 1.8840 0.0000 O.3 1 <1> 0.0000 12 O 3.4280 0.2660 0.0000 O.3 1 <1> 0.0000 13 O 5.2360 2.1980 0.0000 O.3 1 <1> 0.0000 14 C 5.0100 -0.4380 0.0000 C.2 1 <1> 0.0000 15 C 5.5980 -1.2470 0.0000 C.2 1 <1> 0.0000 16 C 6.5980 -1.2470 0.0000 C.2 1 <1> 0.0000 17 C 6.9070 -2.1980 0.0000 C.3 1 <1> 0.0000 18 C 7.7100 -2.7840 0.0000 C.3 1 <1> 0.0000 19 C 7.4020 -3.7300 0.0000 C.3 1 <1> 0.0000 20 C 7.4020 -4.7300 0.0000 C.3 1 <1> 0.0000 21 C 8.3530 -4.0390 0.0000 C.3 1 <1> 0.0000 22 C 6.4080 -3.7300 0.0000 C.3 1 <1> 0.0000 23 C 6.0980 -2.7860 0.0000 C.3 1 <1> 0.0000 24 C 5.7880 -3.7300 0.0000 C.3 1 <1> 0.0000 25 C 6.3750 -4.5410 0.0000 C.3 1 <1> 0.0000 26 C 4.7940 -3.7300 0.0000 C.3 1 <1> 0.0000 27 C 4.4860 -2.7840 0.0000 C.3 1 <1> 0.0000 28 C 5.2890 -2.1980 0.0000 C.3 1 <1> 0.0000 29 O 4.0160 -0.5430 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 14 1 3 2 3 1 4 2 13 1 5 3 4 1 6 3 12 1 7 4 5 1 8 4 11 1 9 5 6 1 10 5 10 1 11 6 7 1 12 6 13 1 13 7 8 2 14 7 9 1 15 14 15 1 16 14 29 2 17 15 16 2 18 15 28 1 19 16 17 1 20 17 18 1 21 17 23 1 22 18 19 1 23 19 20 1 24 19 21 1 25 19 22 1 26 22 23 1 27 23 24 1 28 23 28 1 29 24 25 1 30 24 26 1 31 26 27 1 32 27 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE clindamycin 27 28 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 3.4030 1.8230 0.0000 Cl 1 <1> 0.0000 2 C 3.4030 0.8230 0.0000 C.3 1 <1> 0.0000 3 C 2.5370 0.3230 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 0.3230 0.0000 C.3 1 <1> 0.0000 5 C 4.2690 -0.6770 0.0000 C.3 1 <1> 0.0000 6 C 3.4030 -1.1770 0.0000 C.3 1 <1> 0.0000 7 C 3.4030 -2.1770 0.0000 C.3 1 <1> 0.0000 8 C 4.2690 -2.6770 0.0000 C.3 1 <1> 0.0000 9 C 5.1350 -2.1770 0.0000 C.3 1 <1> 0.0000 10 S 6.0010 -2.6770 0.0000 S.3 1 <1> 0.0000 11 C 6.8670 -2.1770 0.0000 C.3 1 <1> 0.0000 12 O 4.2690 -3.6770 0.0000 O.3 1 <1> 0.0000 13 O 2.5370 -2.6770 0.0000 O.3 1 <1> 0.0000 14 O 2.5370 -0.6770 0.0000 O.3 1 <1> 0.0000 15 O 5.1350 -1.1770 0.0000 O.3 1 <1> 0.0000 16 N 5.1350 0.8230 0.0000 N.am 1 <1> 0.0000 17 C 5.1350 1.8230 0.0000 C.2 1 <1> 0.0000 18 C 6.0010 2.3230 0.0000 C.3 1 <1> 0.0000 19 C 6.9150 1.9160 0.0000 C.3 1 <1> 0.0000 20 C 7.5840 2.6600 0.0000 C.3 1 <1> 0.0000 21 C 8.5780 2.5550 0.0000 C.3 1 <1> 0.0000 22 C 9.1660 3.3640 0.0000 C.3 1 <1> 0.0000 23 C 10.1600 3.2600 0.0000 C.3 1 <1> 0.0000 24 C 7.0840 3.5260 0.0000 C.3 1 <1> 0.0000 25 N 6.1060 3.3180 0.0000 N.3 1 <1> 0.0000 26 C 5.3620 3.9870 0.0000 C.3 1 <1> 0.0000 27 O 4.2690 2.3230 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 4 16 1 6 5 6 1 7 5 15 1 8 6 7 1 9 6 14 1 10 7 8 1 11 7 13 1 12 8 9 1 13 8 12 1 14 9 10 1 15 9 15 1 16 10 11 1 17 16 17 am 18 17 18 1 19 17 27 2 20 18 19 1 21 18 25 1 22 19 20 1 23 20 21 1 24 20 24 1 25 21 22 1 26 22 23 1 27 24 25 1 28 25 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Malioxamycin 17 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0010 1.1550 0.0000 O.3 1 <1> 0.0000 2 C 6.8670 0.6550 0.0000 C.3 1 <1> 0.0000 3 C 7.7330 1.1550 0.0000 C.2 1 <1> 0.0000 4 O 7.7330 2.1550 0.0000 O.2 1 <1> 0.0000 5 O 8.5990 0.6550 0.0000 O.3 1 <1> 0.0000 6 C 6.8670 -0.3450 0.0000 C.3 1 <1> 0.0000 7 C 7.7330 -0.8450 0.0000 C.2 1 <1> 0.0000 8 O 8.5990 -0.3450 0.0000 O.2 1 <1> 0.0000 9 O 7.7330 -1.8450 0.0000 O.3 1 <1> 0.0000 10 N 5.1350 0.6550 0.0000 N.am 1 <1> 0.0000 11 C 4.2690 1.1550 0.0000 C.2 1 <1> 0.0000 12 C 3.4030 0.6550 0.0000 C.3 1 <1> 0.0000 13 C 3.4030 -0.3450 0.0000 C.3 1 <1> 0.0000 14 C 4.2690 -0.8450 0.0000 C.3 1 <1> 0.0000 15 C 2.5370 -0.8450 0.0000 C.3 1 <1> 0.0000 16 N 2.5370 1.1550 0.0000 N.3 1 <1> 0.0000 17 O 4.2690 2.1550 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 6 1 5 3 4 2 6 3 5 1 7 6 7 1 8 7 8 2 9 7 9 1 10 10 11 am 11 11 12 1 12 11 17 2 13 12 13 1 14 12 16 1 15 13 14 1 16 13 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE gephyromycin 27 31 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 16 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 18 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 19 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 20 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 21 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 22 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 23 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 24 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 25 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 26 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 27 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 26 1 4 2 27 1 5 3 4 1 6 4 5 1 7 4 25 2 8 5 6 1 9 5 23 1 10 5 24 1 11 6 7 1 12 6 22 1 13 6 26 1 14 7 8 1 15 8 9 1 16 9 10 1 17 9 21 1 18 9 24 1 19 10 11 1 20 10 20 2 21 11 12 ar 22 11 17 ar 23 12 13 ar 24 12 16 1 25 13 14 ar 26 14 15 ar 27 15 17 ar 28 17 18 1 29 18 19 2 30 18 24 1 31 24 27 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Pigment A 32 36 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.5580 2.1460 0.0000 O.3 1 <1> 0.0000 2 C 8.3060 3.1510 0.0000 C.3 1 <1> 0.0000 3 C 9.0220 3.8490 0.0000 C.3 1 <1> 0.0000 4 C 7.3080 3.4270 0.0000 C.3 1 <1> 0.0000 5 C 6.5750 2.6950 0.0000 C.3 1 <1> 0.0000 6 C 6.8500 1.6970 0.0000 C.3 1 <1> 0.0000 7 C 6.3000 0.8690 0.0000 C.2 1 <1> 0.0000 8 C 5.3000 0.8690 0.0000 C.2 1 <1> 0.0000 9 C 4.6770 0.0870 0.0000 C.2 1 <1> 0.0000 10 C 4.9000 -0.8880 0.0000 C.2 1 <1> 0.0000 11 C 4.2140 -1.6080 0.0000 C.2 1 <1> 0.0000 12 C 4.6860 -2.4830 0.0000 C.2 1 <1> 0.0000 13 C 4.3210 -3.4520 0.0000 C.2 1 <1> 0.0000 14 C 3.3350 -3.6180 0.0000 C.3 1 <1> 0.0000 15 C 2.9860 -4.5560 0.0000 C.3 1 <1> 0.0000 16 C 2.0000 -4.7220 0.0000 C.3 1 <1> 0.0000 17 N 4.9840 -4.2480 0.0000 N.pl3 1 <1> 0.0000 18 C 6.0030 -4.0640 0.0000 C.2 1 <1> 0.0000 19 C 6.6520 -4.8250 0.0000 C.3 1 <1> 0.0000 20 C 6.3460 -3.0870 0.0000 C.2 1 <1> 0.0000 21 C 5.6640 -2.3070 0.0000 C.2 1 <1> 0.0000 22 O 3.2230 -1.4760 0.0000 O.2 1 <1> 0.0000 23 C 5.8000 -1.3220 0.0000 C.2 1 <1> 0.0000 24 C 6.7020 -0.8880 0.0000 C.2 1 <1> 0.0000 25 O 7.4830 -1.5120 0.0000 O.2 1 <1> 0.0000 26 O 4.8670 1.7700 0.0000 O.2 1 <1> 0.0000 27 C 6.9240 0.0870 0.0000 C.2 1 <1> 0.0000 28 O 7.8540 0.4390 0.0000 O.3 1 <1> 0.0000 29 O 5.8870 1.9640 0.0000 O.3 1 <1> 0.0000 30 O 5.6080 2.9510 0.0000 O.3 1 <1> 0.0000 31 O 7.0530 4.3940 0.0000 O.3 1 <1> 0.0000 32 C 7.8080 1.4320 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 32 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 31 1 7 5 6 1 8 5 30 1 9 6 7 1 10 6 29 1 11 6 32 1 12 7 8 1 13 7 27 2 14 8 9 1 15 8 26 2 16 9 10 2 17 10 11 1 18 10 23 1 19 11 12 1 20 11 22 2 21 12 13 2 22 12 21 1 23 13 14 1 24 13 17 1 25 14 15 1 26 15 16 1 27 17 18 1 28 18 19 1 29 18 20 2 30 20 21 1 31 21 23 2 32 23 24 1 33 24 25 2 34 24 27 1 35 27 28 1 36 28 32 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic AB3217A 25 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.6470 -1.0040 0.0000 O.3 1 <1> 0.0000 2 C 6.2190 -1.8650 0.0000 C.3 1 <1> 0.0000 3 C 5.8760 -2.8050 0.0000 C.3 1 <1> 0.0000 4 C 4.8790 -2.8710 0.0000 C.3 1 <1> 0.0000 5 C 4.4140 -1.9850 0.0000 C.3 1 <1> 0.0000 6 C 3.8760 -1.1890 0.0000 C.3 1 <1> 0.0000 7 O 3.9710 -0.2320 0.0000 O.3 1 <1> 0.0000 8 C 4.6580 0.4410 0.0000 C.3 1 <1> 0.0000 9 C 4.2420 1.3510 0.0000 C.ar 1 <1> 0.0000 10 C 4.8220 2.1660 0.0000 C.ar 1 <1> 0.0000 11 C 4.4060 3.0750 0.0000 C.ar 1 <1> 0.0000 12 C 3.4110 3.1700 0.0000 C.ar 1 <1> 0.0000 13 C 2.8310 2.3550 0.0000 C.ar 1 <1> 0.0000 14 O 2.9960 4.0800 0.0000 O.3 1 <1> 0.0000 15 C 2.0000 4.1750 0.0000 C.3 1 <1> 0.0000 16 C 3.2470 1.4460 0.0000 C.ar 1 <1> 0.0000 17 C 5.6160 0.5190 0.0000 C.3 1 <1> 0.0000 18 N 5.9250 1.4700 0.0000 N.3 1 <1> 0.0000 19 C 6.9250 1.4700 0.0000 C.3 1 <1> 0.0000 20 C 7.2340 0.5190 0.0000 C.3 1 <1> 0.0000 21 O 8.1850 0.2100 0.0000 O.3 1 <1> 0.0000 22 O 4.3900 -3.7440 0.0000 O.3 1 <1> 0.0000 23 O 6.4770 -3.6040 0.0000 O.3 1 <1> 0.0000 24 O 5.3380 -2.2520 0.0000 O.3 1 <1> 0.0000 25 C 6.4250 -0.0680 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 25 1 3 2 3 1 4 2 24 1 5 3 4 1 6 3 23 1 7 4 5 1 8 4 22 1 9 5 6 1 10 5 24 1 11 6 7 1 12 7 8 1 13 8 9 1 14 8 17 1 15 9 10 ar 16 9 16 ar 17 10 11 ar 18 11 12 ar 19 12 13 ar 20 12 14 1 21 13 16 ar 22 14 15 1 23 17 18 1 24 17 25 1 25 18 19 1 26 19 20 1 27 20 21 1 28 20 25 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Carboxyphosphoenolpyruvic acid 13 12 1 0 0 SMALL NO_CHARGES @ATOM 1 P 3.4030 0.3580 0.0000 P.3 1 <1> 0.0000 2 O 3.9030 -0.5070 0.0000 O.2 1 <1> 0.0000 3 O 2.9030 1.2240 0.0000 O.3 1 <1> 0.0000 4 O 2.5370 -0.1420 0.0000 O.3 1 <1> 0.0000 5 O 4.2690 0.8580 0.0000 O.3 1 <1> 0.0000 6 C 5.1350 0.3580 0.0000 C.2 1 <1> 0.0000 7 C 5.1350 -0.6420 0.0000 C.2 1 <1> 0.0000 8 O 6.0010 -1.1420 0.0000 O.2 1 <1> 0.0000 9 O 4.2690 -1.1420 0.0000 O.3 1 <1> 0.0000 10 C 6.0010 0.8580 0.0000 C.2 1 <1> 0.0000 11 C 6.8670 0.3580 0.0000 C.2 1 <1> 0.0000 12 O 6.8670 -0.6420 0.0000 O.2 1 <1> 0.0000 13 O 7.7330 0.8580 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 6 10 2 8 7 8 2 9 7 9 1 10 10 11 1 11 11 12 2 12 11 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Sarubicin A 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 10.0150 0.5320 0.0000 O.3 1 <1> 0.0000 2 C 9.7570 -0.4340 0.0000 C.3 1 <1> 0.0000 3 C 10.2570 -1.3000 0.0000 C.3 1 <1> 0.0000 4 C 7.9250 0.3250 0.0000 C.3 1 <1> 0.0000 5 C 6.1930 -0.6750 0.0000 C.2 1 <1> 0.0000 6 C 5.6860 -1.5850 0.0000 C.2 1 <1> 0.0000 7 C 4.6440 -1.5930 0.0000 C.2 1 <1> 0.0000 8 C 4.1230 -0.6910 0.0000 C.2 1 <1> 0.0000 9 C 3.1230 -0.6870 0.0000 C.2 1 <1> 0.0000 10 N 2.6200 -1.5520 0.0000 N.am 1 <1> 0.0000 11 O 2.6270 0.1810 0.0000 O.2 1 <1> 0.0000 12 C 4.6510 0.2070 0.0000 C.2 1 <1> 0.0000 13 O 4.1610 1.0790 0.0000 O.2 1 <1> 0.0000 14 N 4.1480 -2.4610 0.0000 N.pl3 1 <1> 0.0000 15 O 6.1960 -2.4460 0.0000 O.2 1 <1> 0.0000 16 C 5.6930 0.1910 0.0000 C.2 1 <1> 0.0000 17 C 6.9470 2.1390 0.0000 C.3 1 <1> 0.0000 18 C 7.8130 2.6390 0.0000 C.3 1 <1> 0.0000 19 O 5.9810 2.3980 0.0000 O.3 1 <1> 0.0000 20 O 7.6660 -0.6410 0.0000 O.3 1 <1> 0.0000 21 C 8.1830 1.2910 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 21 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 17 1 7 4 20 1 8 5 6 1 9 5 16 2 10 6 7 1 11 6 15 2 12 7 8 2 13 7 14 1 14 8 9 1 15 8 12 1 16 9 10 am 17 9 11 2 18 12 13 2 19 12 16 1 20 16 21 1 21 17 18 1 22 17 19 1 23 18 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Sarcinamycin A 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.4130 0.0080 0.0000 O.3 1 <1> 0.0000 2 C 2.6720 -0.9570 0.0000 C.3 1 <1> 0.0000 3 C 2.1720 -1.8230 0.0000 C.3 1 <1> 0.0000 4 C 4.5040 -0.1990 0.0000 C.3 1 <1> 0.0000 5 C 6.2360 -1.1990 0.0000 C.2 1 <1> 0.0000 6 C 6.7430 -2.1090 0.0000 C.2 1 <1> 0.0000 7 C 7.7840 -2.1170 0.0000 C.2 1 <1> 0.0000 8 C 8.3050 -1.2140 0.0000 C.2 1 <1> 0.0000 9 C 9.3050 -1.2110 0.0000 C.2 1 <1> 0.0000 10 N 9.8080 -2.0750 0.0000 N.am 1 <1> 0.0000 11 O 9.8020 -0.3430 0.0000 O.2 1 <1> 0.0000 12 C 7.7770 -0.3160 0.0000 C.2 1 <1> 0.0000 13 O 8.2670 0.5550 0.0000 O.2 1 <1> 0.0000 14 N 8.2810 -2.9850 0.0000 N.pl3 1 <1> 0.0000 15 O 6.2330 -2.9690 0.0000 O.2 1 <1> 0.0000 16 C 6.7360 -0.3330 0.0000 C.2 1 <1> 0.0000 17 C 5.4820 1.6160 0.0000 C.3 1 <1> 0.0000 18 C 4.6160 2.1160 0.0000 C.3 1 <1> 0.0000 19 O 4.3570 3.0820 0.0000 O.3 1 <1> 0.0000 20 O 4.7620 -1.1640 0.0000 O.3 1 <1> 0.0000 21 C 4.2450 0.7670 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 21 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 17 1 7 4 20 1 8 5 6 1 9 5 16 2 10 6 7 1 11 6 15 2 12 7 8 2 13 7 14 1 14 8 9 1 15 8 12 1 16 9 10 am 17 9 11 2 18 12 13 2 19 12 16 1 20 16 21 1 21 17 18 1 22 18 19 1 23 18 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE musacin c 22 21 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 7 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 16 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 17 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 18 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 19 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 20 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 21 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 22 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 22 2 5 4 5 1 6 4 21 1 7 5 6 1 8 5 19 1 9 6 7 1 10 7 8 1 11 8 9 1 12 8 18 2 13 9 10 2 14 10 11 1 15 11 12 1 16 11 17 1 17 12 13 1 18 12 16 1 19 13 14 2 20 14 15 1 21 19 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE aristeromycin 19 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.7480 -0.2000 0.0000 O.3 1 <1> 0.0000 2 C 5.9400 0.3890 0.0000 C.3 1 <1> 0.0000 3 C 5.9420 1.3890 0.0000 C.3 1 <1> 0.0000 4 C 4.9920 1.7000 0.0000 C.3 1 <1> 0.0000 5 C 4.6840 2.6510 0.0000 C.3 1 <1> 0.0000 6 O 5.3550 3.3930 0.0000 O.3 1 <1> 0.0000 7 C 4.4030 0.8920 0.0000 C.3 1 <1> 0.0000 8 O 6.7520 1.9760 0.0000 O.3 1 <1> 0.0000 9 C 4.9890 0.0820 0.0000 C.3 1 <1> 0.0000 10 N 4.6780 -0.8690 0.0000 N.pl3 1 <1> 0.0000 11 C 5.2620 -1.6730 0.0000 C.2 1 <1> 0.0000 12 N 4.6780 -2.4780 0.0000 N.2 1 <1> 0.0000 13 C 3.7320 -2.1730 0.0000 C.ar 1 <1> 0.0000 14 C 2.8660 -2.6730 0.0000 C.ar 1 <1> 0.0000 15 N 2.8660 -3.6730 0.0000 N.pl3 1 <1> 0.0000 16 N 2.0000 -2.1730 0.0000 N.ar 1 <1> 0.0000 17 C 2.0000 -1.1730 0.0000 C.ar 1 <1> 0.0000 18 N 2.8660 -0.6730 0.0000 N.ar 1 <1> 0.0000 19 C 3.7320 -1.1730 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 9 1 4 3 4 1 5 3 8 1 6 4 5 1 7 4 7 1 8 5 6 1 9 7 9 1 10 9 10 1 11 10 11 1 12 10 19 1 13 11 12 2 14 12 13 1 15 13 14 ar 16 13 19 ar 17 14 15 1 18 14 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE tubercidin 19 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.4030 0.8920 0.0000 O.3 1 <1> 0.0000 2 C 4.9920 1.7000 0.0000 C.3 1 <1> 0.0000 3 C 4.6840 2.6510 0.0000 C.3 1 <1> 0.0000 4 O 5.3550 3.3930 0.0000 O.3 1 <1> 0.0000 5 C 5.9420 1.3890 0.0000 C.3 1 <1> 0.0000 6 C 5.9400 0.3890 0.0000 C.3 1 <1> 0.0000 7 O 6.7480 -0.2000 0.0000 O.3 1 <1> 0.0000 8 O 6.7520 1.9760 0.0000 O.3 1 <1> 0.0000 9 C 4.9890 0.0820 0.0000 C.3 1 <1> 0.0000 10 N 4.6780 -0.8690 0.0000 N.pl3 1 <1> 0.0000 11 C 5.2620 -1.6730 0.0000 C.2 1 <1> 0.0000 12 C 4.6780 -2.4780 0.0000 C.2 1 <1> 0.0000 13 C 3.7320 -2.1730 0.0000 C.ar 1 <1> 0.0000 14 C 2.8660 -2.6730 0.0000 C.ar 1 <1> 0.0000 15 N 2.8660 -3.6730 0.0000 N.pl3 1 <1> 0.0000 16 N 2.0000 -2.1730 0.0000 N.ar 1 <1> 0.0000 17 C 2.0000 -1.1730 0.0000 C.ar 1 <1> 0.0000 18 N 2.8660 -0.6730 0.0000 N.ar 1 <1> 0.0000 19 C 3.7320 -1.1730 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 5 1 5 3 4 1 6 5 6 1 7 5 8 1 8 6 7 1 9 6 9 1 10 9 10 1 11 10 11 1 12 10 19 1 13 11 12 2 14 12 13 1 15 13 14 ar 16 13 19 ar 17 14 15 1 18 14 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE deoxyguanosine 19 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.3440 0.6700 0.0000 O.3 1 <1> 0.0000 2 C 7.3450 1.6700 0.0000 C.3 1 <1> 0.0000 3 C 8.1550 2.2570 0.0000 C.3 1 <1> 0.0000 4 O 9.0680 1.8480 0.0000 O.3 1 <1> 0.0000 5 C 6.3950 1.9810 0.0000 C.3 1 <1> 0.0000 6 C 5.8060 1.1730 0.0000 C.3 1 <1> 0.0000 7 O 6.0870 2.9320 0.0000 O.3 1 <1> 0.0000 8 C 6.3920 0.3630 0.0000 C.3 1 <1> 0.0000 9 N 6.0810 -0.5880 0.0000 N.pl3 1 <1> 0.0000 10 C 6.6650 -1.3920 0.0000 C.2 1 <1> 0.0000 11 N 6.0810 -2.1970 0.0000 N.2 1 <1> 0.0000 12 C 5.1350 -1.8920 0.0000 C.2 1 <1> 0.0000 13 C 4.2690 -2.3920 0.0000 C.2 1 <1> 0.0000 14 N 3.4030 -1.8920 0.0000 N.2 1 <1> 0.0000 15 C 3.4030 -0.8920 0.0000 C.2 1 <1> 0.0000 16 N 2.5370 -0.3920 0.0000 N.pl3 1 <1> 0.0000 17 N 4.2690 -0.3920 0.0000 N.pl3 1 <1> 0.0000 18 O 4.2690 -3.3920 0.0000 O.2 1 <1> 0.0000 19 C 5.1350 -0.8920 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 2 5 1 5 3 4 1 6 5 6 1 7 5 7 1 8 6 8 1 9 8 9 1 10 9 10 1 11 9 19 1 12 10 11 2 13 11 12 1 14 12 13 1 15 12 19 2 16 13 14 1 17 13 18 2 18 14 15 2 19 15 16 1 20 15 17 1 21 17 19 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NSC218321 19 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.8480 0.9990 0.0000 O.3 1 <1> 0.0000 2 C 5.4340 1.8100 0.0000 C.3 1 <1> 0.0000 3 C 5.1210 2.7600 0.0000 C.3 1 <1> 0.0000 4 O 5.7880 3.5060 0.0000 O.3 1 <1> 0.0000 5 C 6.3860 1.5040 0.0000 C.3 1 <1> 0.0000 6 C 6.3890 0.5040 0.0000 C.3 1 <1> 0.0000 7 O 7.1930 2.0950 0.0000 O.3 1 <1> 0.0000 8 C 5.4390 0.1920 0.0000 C.3 1 <1> 0.0000 9 N 5.1330 -0.7600 0.0000 N.pl3 1 <1> 0.0000 10 C 5.7200 -1.5620 0.0000 C.2 1 <1> 0.0000 11 N 5.1410 -2.3690 0.0000 N.2 1 <1> 0.0000 12 C 4.1930 -2.0690 0.0000 C.2 1 <1> 0.0000 13 C 3.4140 -2.6970 0.0000 C.3 1 <1> 0.0000 14 C 2.4380 -2.4790 0.0000 C.3 1 <1> 0.0000 15 N 2.0000 -1.5800 0.0000 N.2 1 <1> 0.0000 16 C 2.4290 -0.6770 0.0000 C.2 1 <1> 0.0000 17 N 3.4030 -0.4500 0.0000 N.pl3 1 <1> 0.0000 18 O 3.6420 -3.6710 0.0000 O.3 1 <1> 0.0000 19 C 4.1880 -1.0690 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 2 5 1 5 3 4 1 6 5 6 1 7 5 7 1 8 6 8 1 9 8 9 1 10 9 10 1 11 9 19 1 12 10 11 2 13 11 12 1 14 12 13 1 15 12 19 2 16 13 14 1 17 13 18 1 18 14 15 1 19 15 16 2 20 16 17 1 21 17 19 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Nitropeptin 21 20 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5980 -1.4400 0.0000 O.2 1 <1> 0.0000 2 C 4.5980 -0.4400 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 0.0600 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 1.0600 0.0000 C.3 1 <1> 0.0000 5 C 2.8660 1.5600 0.0000 C.3 1 <1> 0.0000 6 C 2.0000 1.0600 0.0000 C.3 1 <1> 0.0000 7 C 2.8660 2.5600 0.0000 C.3 1 <1> 0.0000 8 N 2.8660 -0.4400 0.0000 N.3 1 <1> 0.0000 9 N 5.4640 0.0600 0.0000 N.am 1 <1> 0.0000 10 C 6.3300 -0.4400 0.0000 C.3 1 <1> 0.0000 11 C 6.3300 -1.4400 0.0000 C.2 1 <1> 0.0000 12 O 5.4640 -1.9400 0.0000 O.2 1 <1> 0.0000 13 O 7.1960 -1.9400 0.0000 O.3 1 <1> 0.0000 14 C 7.1960 0.0600 0.0000 C.3 1 <1> 0.0000 15 C 8.0620 -0.4400 0.0000 C.3 1 <1> 0.0000 16 C 8.9280 0.0600 0.0000 C.2 1 <1> 0.0000 17 O 8.9280 1.0600 0.0000 O.2 1 <1> 0.0000 18 O 9.7940 -0.4400 0.0000 O.3 1 <1> 0.0000 19 N 7.1960 1.0600 0.0000 N.pl3 1 <1> 0.0000 20 O 6.3300 1.5600 0.0000 O.2 1 <1> 0.0000 21 O 8.0620 1.5600 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 9 am 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 5 7 1 9 9 10 1 10 10 11 1 11 10 14 1 12 11 12 2 13 11 13 1 14 14 15 1 15 14 19 1 16 15 16 1 17 16 17 2 18 16 18 1 19 19 20 2 20 19 21 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Thrazarine 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 O 6.0010 0.2500 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 0.7500 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 0.2500 0.0000 C.2 1 <1> 0.0000 4 C 3.4030 0.7500 0.0000 C.3 1 <1> 0.0000 5 C 3.4030 1.7500 0.0000 C.3 1 <1> 0.0000 6 O 2.5370 0.2500 0.0000 O.3 1 <1> 0.0000 7 N 4.2690 -0.7500 0.0000 N.2 1 <1> 1.0000 8 N 4.2690 -1.7500 0.0000 N.2 1 <1> -1.0000 9 O 5.1350 1.7500 0.0000 O.3 1 <1> 0.0000 10 C 6.8670 0.7500 0.0000 C.3 1 <1> 0.0000 11 C 7.7330 0.2500 0.0000 C.3 1 <1> 0.0000 12 C 8.5990 0.7500 0.0000 C.2 1 <1> 0.0000 13 O 8.5990 1.7500 0.0000 O.2 1 <1> 0.0000 14 O 9.4650 0.2500 0.0000 O.3 1 <1> 0.0000 15 N 7.7330 -0.7500 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 10 1 3 2 3 2 4 2 9 1 5 3 4 1 6 3 7 1 7 4 5 1 8 4 6 1 9 7 8 2 10 10 11 1 11 11 12 1 12 11 15 1 13 12 13 2 14 12 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 49787025 34 35 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.6370 -0.7510 0.0000 O.3 1 <1> 0.0000 2 C 6.0280 0.0420 0.0000 C.3 1 <1> 0.0000 3 C 6.7670 -1.7430 0.0000 C.3 1 <1> 0.0000 4 C 5.9010 -2.2430 0.0000 C.3 1 <1> 0.0000 5 C 5.4010 -1.3770 0.0000 C.3 1 <1> 0.0000 6 C 5.5710 -0.3910 0.0000 C.3 1 <1> 0.0000 7 C 4.2690 -1.2700 0.0000 C.3 1 <1> 0.0000 8 C 3.4030 -0.7700 0.0000 C.ar 1 <1> 0.0000 9 C 4.2690 -0.2700 0.0000 C.ar 1 <1> 0.0000 10 C 4.2690 0.7300 0.0000 C.ar 1 <1> 0.0000 11 C 3.4030 1.2300 0.0000 C.ar 1 <1> 0.0000 12 C 2.5370 0.7300 0.0000 C.ar 1 <1> 0.0000 13 N 2.5370 1.7300 0.0000 N.am 1 <1> 0.0000 14 C 3.4030 2.2300 0.0000 C.2 1 <1> 0.0000 15 C 4.2690 1.7300 0.0000 C.2 1 <1> 0.0000 16 C 4.0130 1.0260 0.0000 C.3 1 <1> 0.0000 17 C 5.1350 2.2300 0.0000 C.2 1 <1> 0.0000 18 C 6.0010 1.7300 0.0000 C.3 1 <1> 0.0000 19 C 6.8670 2.2300 0.0000 C.3 1 <1> 0.0000 20 C 7.7330 1.7300 0.0000 C.3 1 <1> 0.0000 21 C 7.7330 0.7300 0.0000 C.3 1 <1> 0.0000 22 C 8.5990 0.2300 0.0000 C.2 1 <1> 0.0000 23 C 9.5650 0.4890 0.0000 C.3 1 <1> 0.0000 24 C 8.0990 -0.6360 0.0000 C.2 1 <1> 0.0000 25 C 8.5990 -1.5020 0.0000 C.3 1 <1> 0.0000 26 C 9.5650 -1.7600 0.0000 C.3 1 <1> 0.0000 27 O 6.8670 0.2300 0.0000 O.3 1 <1> 0.0000 28 O 8.5990 2.2300 0.0000 O.3 1 <1> 0.0000 29 C 8.5990 3.2300 0.0000 C.3 1 <1> 0.0000 30 O 3.4030 3.2300 0.0000 O.2 1 <1> 0.0000 31 O 5.1350 1.2300 0.0000 O.3 1 <1> 0.0000 32 C 2.5370 -0.2700 0.0000 C.ar 1 <1> 0.0000 33 C 7.7330 -2.0020 0.0000 C.3 1 <1> 0.0000 34 O 7.8640 -2.9930 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 33 1 5 4 5 1 6 5 6 1 7 5 7 1 8 7 8 1 9 8 9 ar 10 8 32 ar 11 9 10 ar 12 10 11 ar 13 10 31 1 14 11 12 ar 15 12 13 1 16 12 32 ar 17 13 14 am 18 14 15 1 19 14 30 2 20 15 16 1 21 15 17 2 22 17 18 1 23 18 19 1 24 19 20 1 25 20 21 1 26 20 28 1 27 21 22 1 28 21 27 1 29 22 23 1 30 22 24 2 31 24 25 1 32 25 26 1 33 25 33 1 34 28 29 1 35 33 34 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Platencin 31 34 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8100 -3.1420 0.0000 O.2 1 <1> 0.0000 2 C 3.6740 -3.6460 0.0000 C.2 1 <1> 0.0000 3 C 3.6740 -4.6870 0.0000 C.2 1 <1> 0.0000 4 C 4.5800 -5.2010 0.0000 C.2 1 <1> 0.0000 5 C 5.4740 -4.6660 0.0000 C.3 1 <1> 0.0000 6 C 5.7930 -4.0200 0.0000 C.3 1 <1> 0.0000 7 C 6.4860 -3.6200 0.0000 C.2 1 <1> 0.0000 8 C 6.7450 -2.6540 0.0000 C.2 1 <1> 0.0000 9 C 7.2060 -3.6660 0.0000 C.3 1 <1> 0.0000 10 C 7.2060 -4.6660 0.0000 C.3 1 <1> 0.0000 11 C 6.3400 -3.1660 0.0000 C.3 1 <1> 0.0000 12 C 6.3400 -5.1660 0.0000 C.3 1 <1> 0.0000 13 C 5.4740 -3.6660 0.0000 C.3 1 <1> 0.0000 14 C 4.5800 -3.1320 0.0000 C.3 1 <1> 0.0000 15 C 5.0900 -2.2720 0.0000 C.3 1 <1> 0.0000 16 C 4.0900 -2.2600 0.0000 C.3 1 <1> 0.0000 17 C 4.6000 -1.4000 0.0000 C.3 1 <1> 0.0000 18 C 4.1100 -0.5280 0.0000 C.2 1 <1> 0.0000 19 N 4.6200 0.3320 0.0000 N.am 1 <1> 0.0000 20 C 4.1300 1.2040 0.0000 C.ar 1 <1> 0.0000 21 C 3.1300 1.2150 0.0000 C.ar 1 <1> 0.0000 22 C 2.6400 2.0870 0.0000 C.ar 1 <1> 0.0000 23 C 3.1500 2.9470 0.0000 C.ar 1 <1> 0.0000 24 C 4.1500 2.9360 0.0000 C.ar 1 <1> 0.0000 25 C 4.6600 3.7960 0.0000 C.2 1 <1> 0.0000 26 O 5.6600 3.7840 0.0000 O.2 1 <1> 0.0000 27 O 4.1700 4.6680 0.0000 O.3 1 <1> 0.0000 28 O 2.6200 0.3550 0.0000 O.3 1 <1> 0.0000 29 C 4.6400 2.0640 0.0000 C.ar 1 <1> 0.0000 30 O 5.6400 2.0520 0.0000 O.3 1 <1> 0.0000 31 O 3.1100 -0.5160 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 14 1 4 3 4 2 5 4 5 1 6 5 6 1 7 5 12 1 8 5 13 1 9 6 7 1 10 7 8 2 11 7 9 1 12 9 10 1 13 9 11 1 14 10 12 1 15 11 13 1 16 13 14 1 17 14 15 1 18 14 16 1 19 16 17 1 20 17 18 1 21 18 19 am 22 18 31 2 23 19 20 1 24 20 21 ar 25 20 29 ar 26 21 22 ar 27 21 28 1 28 22 23 ar 29 23 24 ar 30 24 25 1 31 24 29 ar 32 25 26 2 33 25 27 1 34 29 30 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NONAME 35 36 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 18 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 19 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 20 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 21 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 22 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 23 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 24 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 25 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 26 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 27 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 28 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 29 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 30 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 31 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 32 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 33 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 34 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 35 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 1 6 5 35 1 7 6 7 1 8 6 34 1 9 7 8 1 10 7 34 1 11 8 9 1 12 9 10 1 13 9 33 1 14 10 11 2 15 11 12 1 16 12 13 2 17 13 14 1 18 13 32 1 19 14 15 1 20 14 31 1 21 15 16 1 22 15 17 1 23 17 18 1 24 18 19 1 25 19 20 1 26 19 21 1 27 21 22 1 28 21 23 1 29 21 24 1 30 24 25 1 31 25 26 1 32 26 27 1 33 26 28 1 34 28 29 1 35 29 30 2 36 29 31 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE C12177 32 33 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.8670 -0.0860 0.0000 O.3 1 <1> 0.0000 2 C 7.7330 0.4140 0.0000 C.3 1 <1> 0.0000 3 C 8.5990 -0.0860 0.0000 C.3 1 <1> 0.0000 4 C 8.8580 -1.0520 0.0000 C.2 1 <1> 0.0000 5 C 8.3580 -1.9180 0.0000 C.3 1 <1> 0.0000 6 C 7.3580 -1.9180 0.0000 C.2 1 <1> 0.0000 7 C 6.6510 -2.6250 0.0000 C.2 1 <1> 0.0000 8 C 5.6850 -2.3660 0.0000 C.2 1 <1> 0.0000 9 C 5.1850 -1.5000 0.0000 C.2 1 <1> 0.0000 10 C 5.5850 -0.5840 0.0000 C.3 1 <1> 0.0000 11 C 4.2690 -1.5860 0.0000 C.3 1 <1> 0.0000 12 C 3.4030 -1.0860 0.0000 C.ar 1 <1> 0.0000 13 C 4.2690 -0.5860 0.0000 C.ar 1 <1> 0.0000 14 C 4.2690 0.4140 0.0000 C.ar 1 <1> 0.0000 15 C 3.4030 0.9140 0.0000 C.ar 1 <1> 0.0000 16 C 2.5370 0.4140 0.0000 C.ar 1 <1> 0.0000 17 N 2.5370 1.4140 0.0000 N.am 1 <1> 0.0000 18 C 3.4030 1.9140 0.0000 C.2 1 <1> 0.0000 19 C 4.2690 1.4140 0.0000 C.3 1 <1> 0.0000 20 C 5.1350 1.9140 0.0000 C.3 1 <1> 0.0000 21 C 6.0010 1.4140 0.0000 C.2 1 <1> 0.0000 22 C 6.5010 0.5480 0.0000 C.3 1 <1> 0.0000 23 C 6.8670 1.9140 0.0000 C.2 1 <1> 0.0000 24 O 5.1350 2.9140 0.0000 O.3 1 <1> 0.0000 25 O 3.4030 2.9140 0.0000 O.2 1 <1> 0.0000 26 O 5.1350 0.9140 0.0000 O.3 1 <1> 0.0000 27 C 2.5370 -0.5860 0.0000 C.ar 1 <1> 0.0000 28 O 8.8580 -2.7840 0.0000 O.3 1 <1> 0.0000 29 C 9.8580 -2.7840 0.0000 C.3 1 <1> 0.0000 30 O 9.8490 -1.1820 0.0000 O.2 1 <1> 0.0000 31 C 7.7330 1.4140 0.0000 C.3 1 <1> 0.0000 32 C 8.5990 1.9140 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 31 1 4 3 4 1 5 4 5 1 6 4 30 2 7 5 6 1 8 5 28 1 9 6 7 2 10 7 8 1 11 8 9 2 12 9 10 1 13 9 11 1 14 11 12 1 15 12 13 ar 16 12 27 ar 17 13 14 ar 18 14 15 ar 19 14 26 1 20 15 16 ar 21 16 17 1 22 16 27 ar 23 17 18 am 24 18 19 1 25 18 25 2 26 19 20 1 27 20 21 1 28 20 24 1 29 21 22 1 30 21 23 2 31 23 31 1 32 28 29 1 33 31 32 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE pravastatin 30 31 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7320 1.0370 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 0.5370 0.0000 C.2 1 <1> 0.0000 3 C 2.8660 -0.4630 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 -0.9630 0.0000 C.3 1 <1> 0.0000 5 C 2.0000 -0.9630 0.0000 C.3 1 <1> 0.0000 6 C 2.0000 -1.9630 0.0000 C.3 1 <1> 0.0000 7 O 2.0000 1.0370 0.0000 O.2 1 <1> 0.0000 8 C 3.7320 2.0370 0.0000 C.3 1 <1> 0.0000 9 C 2.8660 2.5370 0.0000 C.3 1 <1> 0.0000 10 C 2.8660 3.5370 0.0000 C.3 1 <1> 0.0000 11 C 3.7320 4.0370 0.0000 C.2 1 <1> 0.0000 12 C 4.5980 3.5370 0.0000 C.2 1 <1> 0.0000 13 C 5.4920 4.0720 0.0000 C.2 1 <1> 0.0000 14 C 6.3980 3.5580 0.0000 C.2 1 <1> 0.0000 15 C 6.3980 2.5160 0.0000 C.3 1 <1> 0.0000 16 C 7.2620 2.0130 0.0000 C.3 1 <1> 0.0000 17 C 5.4920 2.0020 0.0000 C.3 1 <1> 0.0000 18 C 5.4800 1.0020 0.0000 C.3 1 <1> 0.0000 19 C 6.3410 0.4930 0.0000 C.3 1 <1> 0.0000 20 C 6.3290 -0.5070 0.0000 C.3 1 <1> 0.0000 21 C 7.1890 -1.0170 0.0000 C.3 1 <1> 0.0000 22 C 7.1780 -2.0170 0.0000 C.3 1 <1> 0.0000 23 C 8.0380 -2.5270 0.0000 C.3 1 <1> 0.0000 24 C 8.0260 -3.5270 0.0000 C.2 1 <1> 0.0000 25 O 7.1550 -4.0170 0.0000 O.2 1 <1> 0.0000 26 O 8.8860 -4.0370 0.0000 O.3 1 <1> 0.0000 27 O 6.3060 -2.5070 0.0000 O.3 1 <1> 0.0000 28 O 5.4570 -0.9970 0.0000 O.3 1 <1> 0.0000 29 O 2.0000 4.0370 0.0000 O.3 1 <1> 0.0000 30 C 4.5980 2.5370 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 2 7 2 5 3 4 1 6 3 5 1 7 5 6 1 8 8 9 1 9 8 30 1 10 9 10 1 11 10 11 1 12 10 29 1 13 11 12 2 14 12 13 1 15 12 30 1 16 13 14 2 17 14 15 1 18 15 16 1 19 15 17 1 20 17 18 1 21 17 30 1 22 18 19 1 23 19 20 1 24 20 21 1 25 20 28 1 26 21 22 1 27 22 23 1 28 22 27 1 29 23 24 1 30 24 25 2 31 24 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Naphthgeranine E 27 30 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.0080 0.1650 0.0000 O.3 1 <1> 0.0000 2 C 3.9180 0.6720 0.0000 C.2 1 <1> 0.0000 3 C 3.9180 1.6720 0.0000 C.2 1 <1> 0.0000 4 C 4.7840 2.1720 0.0000 C.ar 1 <1> 0.0000 5 C 4.7680 3.2130 0.0000 C.ar 1 <1> 0.0000 6 C 5.6660 3.7410 0.0000 C.ar 1 <1> 0.0000 7 C 6.5680 3.2200 0.0000 C.ar 1 <1> 0.0000 8 C 6.5600 2.1790 0.0000 C.ar 1 <1> 0.0000 9 O 7.4360 3.7170 0.0000 O.3 1 <1> 0.0000 10 O 3.8960 3.7030 0.0000 O.3 1 <1> 0.0000 11 C 5.6500 1.6720 0.0000 C.ar 1 <1> 0.0000 12 C 5.6500 0.6720 0.0000 C.2 1 <1> 0.0000 13 O 6.5160 0.1720 0.0000 O.2 1 <1> 0.0000 14 O 3.0520 2.1720 0.0000 O.2 1 <1> 0.0000 15 C 4.7840 0.1720 0.0000 C.2 1 <1> 0.0000 16 C 4.8000 -0.8700 0.0000 C.ar 1 <1> 0.0000 17 C 5.7520 -1.3900 0.0000 C.ar 1 <1> 0.0000 18 C 5.7690 -2.4750 0.0000 C.ar 1 <1> 0.0000 19 C 6.6400 -2.9650 0.0000 C.3 1 <1> 0.0000 20 O 6.6520 -3.9650 0.0000 O.3 1 <1> 0.0000 21 C 4.8330 -3.0250 0.0000 C.ar 1 <1> 0.0000 22 C 3.8940 -2.4820 0.0000 C.ar 1 <1> 0.0000 23 O 4.8370 -4.0250 0.0000 O.3 1 <1> 0.0000 24 C 3.9020 -1.3970 0.0000 C.ar 1 <1> 0.0000 25 C 3.0000 -0.8770 0.0000 C.3 1 <1> 0.0000 26 C 2.4970 -1.7410 0.0000 C.3 1 <1> 0.0000 27 C 2.0000 -0.8730 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 25 1 3 2 3 1 4 2 15 2 5 3 4 1 6 3 14 2 7 4 5 ar 8 4 11 ar 9 5 6 ar 10 5 10 1 11 6 7 ar 12 7 8 ar 13 7 9 1 14 8 11 ar 15 11 12 1 16 12 13 2 17 12 15 1 18 15 16 1 19 16 17 ar 20 16 24 ar 21 17 18 ar 22 18 19 1 23 18 21 ar 24 19 20 1 25 21 22 ar 26 21 23 1 27 22 24 ar 28 24 25 1 29 25 26 1 30 25 27 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Resistoflavin 29 33 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.9490 -0.8130 0.0000 O.3 1 <1> 0.0000 2 C 6.0090 -0.4710 0.0000 C.3 1 <1> 0.0000 3 C 6.8750 0.0290 0.0000 C.ar 1 <1> 0.0000 4 C 6.8750 1.0290 0.0000 C.ar 1 <1> 0.0000 5 C 7.7330 1.5260 0.0000 C.ar 1 <1> 0.0000 6 C 8.5990 1.0420 0.0000 C.ar 1 <1> 0.0000 7 C 8.6240 0.0510 0.0000 C.ar 1 <1> 0.0000 8 C 9.5060 -0.4210 0.0000 C.3 1 <1> 0.0000 9 O 7.7260 2.5260 0.0000 O.3 1 <1> 0.0000 10 C 6.0090 1.5290 0.0000 C.2 1 <1> 0.0000 11 C 5.1430 1.0290 0.0000 C.ar 1 <1> 0.0000 12 C 4.2720 1.5430 0.0000 C.ar 1 <1> 0.0000 13 C 3.3950 1.0400 0.0000 C.ar 1 <1> 0.0000 14 C 3.4010 0.0280 0.0000 C.ar 1 <1> 0.0000 15 C 4.2840 -0.4660 0.0000 C.ar 1 <1> 0.0000 16 C 4.2700 -1.4570 0.0000 C.2 1 <1> 0.0000 17 C 5.1160 -1.9750 0.0000 C.3 1 <1> 0.0000 18 C 5.5880 -2.8570 0.0000 C.3 1 <1> 0.0000 19 C 4.5880 -2.8250 0.0000 C.3 1 <1> 0.0000 20 O 3.3940 -1.9400 0.0000 O.2 1 <1> 0.0000 21 O 2.5400 -0.4800 0.0000 O.3 1 <1> 0.0000 22 O 4.2780 2.5430 0.0000 O.3 1 <1> 0.0000 23 O 6.0090 2.5290 0.0000 O.2 1 <1> 0.0000 24 C 7.7850 -0.4780 0.0000 C.ar 1 <1> 0.0000 25 C 7.7930 -1.5190 0.0000 C.2 1 <1> 0.0000 26 C 6.8910 -2.0400 0.0000 C.2 1 <1> 0.0000 27 O 8.6610 -2.0160 0.0000 O.2 1 <1> 0.0000 28 C 5.1430 0.0290 0.0000 C.ar 1 <1> 0.0000 29 C 5.9930 -1.5120 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 28 1 4 2 29 1 5 3 4 ar 6 3 24 ar 7 4 5 ar 8 4 10 1 9 5 6 ar 10 5 9 1 11 6 7 ar 12 7 8 1 13 7 24 ar 14 10 11 1 15 10 23 2 16 11 12 ar 17 11 28 ar 18 12 13 ar 19 12 22 1 20 13 14 ar 21 14 15 ar 22 14 21 1 23 15 16 1 24 15 28 ar 25 16 17 1 26 16 20 2 27 17 18 1 28 17 19 1 29 17 29 1 30 24 25 1 31 25 26 1 32 25 27 2 33 26 29 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE C12451 26 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 9.5610 1.3950 0.0000 O.3 1 <1> 0.0000 2 C 9.0640 0.5280 0.0000 C.3 1 <1> 0.0000 3 C 8.5670 -0.3400 0.0000 C.3 1 <1> 0.0000 4 C 9.9320 0.0310 0.0000 C.3 1 <1> 0.0000 5 C 10.7960 0.5340 0.0000 C.2 1 <1> 0.0000 6 O 10.7920 1.5340 0.0000 O.2 1 <1> 0.0000 7 O 11.6640 0.0380 0.0000 O.3 1 <1> 0.0000 8 C 8.1960 1.0240 0.0000 C.3 1 <1> 0.0000 9 C 7.3320 0.5210 0.0000 C.ar 1 <1> 0.0000 10 C 7.3320 -0.5210 0.0000 C.ar 1 <1> 0.0000 11 C 6.4260 -1.0350 0.0000 C.ar 1 <1> 0.0000 12 C 5.5320 -0.5000 0.0000 C.ar 1 <1> 0.0000 13 C 4.6660 -1.0000 0.0000 C.2 1 <1> 0.0000 14 C 3.8000 -0.5000 0.0000 C.ar 1 <1> 0.0000 15 C 2.9060 -1.0350 0.0000 C.ar 1 <1> 0.0000 16 C 2.0000 -0.5210 0.0000 C.ar 1 <1> 0.0000 17 C 2.0000 0.5210 0.0000 C.ar 1 <1> 0.0000 18 C 2.9060 1.0350 0.0000 C.ar 1 <1> 0.0000 19 O 2.9180 -2.0350 0.0000 O.3 1 <1> 0.0000 20 C 3.8000 0.5000 0.0000 C.ar 1 <1> 0.0000 21 C 4.6660 1.0000 0.0000 C.2 1 <1> 0.0000 22 O 4.6660 2.0000 0.0000 O.2 1 <1> 0.0000 23 O 4.6660 -2.0000 0.0000 O.2 1 <1> 0.0000 24 C 5.5320 0.5000 0.0000 C.ar 1 <1> 0.0000 25 C 6.4260 1.0350 0.0000 C.ar 1 <1> 0.0000 26 O 6.4140 2.0350 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 8 1 5 4 5 1 6 5 6 2 7 5 7 1 8 8 9 1 9 9 10 ar 10 9 25 ar 11 10 11 ar 12 11 12 ar 13 12 13 1 14 12 24 ar 15 13 14 1 16 13 23 2 17 14 15 ar 18 14 20 ar 19 15 16 ar 20 15 19 1 21 16 17 ar 22 17 18 ar 23 18 20 ar 24 20 21 1 25 21 22 2 26 21 24 1 27 24 25 ar 28 25 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE daryamide A 25 25 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7690 1.0670 0.0000 O.3 1 <1> 0.0000 2 C 4.2690 0.2010 0.0000 C.3 1 <1> 0.0000 3 C 5.1350 -0.2990 0.0000 C.2 1 <1> 0.0000 4 C 5.1350 -1.2990 0.0000 C.2 1 <1> 0.0000 5 C 4.2690 -1.7990 0.0000 C.2 1 <1> 0.0000 6 C 3.4030 -1.2990 0.0000 C.3 1 <1> 0.0000 7 O 4.2690 -2.7990 0.0000 O.2 1 <1> 0.0000 8 N 6.0010 -1.7990 0.0000 N.am 1 <1> 0.0000 9 C 6.8670 -1.2990 0.0000 C.2 1 <1> 0.0000 10 C 7.7330 -1.7990 0.0000 C.2 1 <1> 0.0000 11 C 8.5990 -1.2990 0.0000 C.2 1 <1> 0.0000 12 C 9.4650 -1.7990 0.0000 C.2 1 <1> 0.0000 13 C 10.3310 -1.2990 0.0000 C.2 1 <1> 0.0000 14 C 11.1970 -1.7990 0.0000 C.3 1 <1> 0.0000 15 C 12.0630 -1.2990 0.0000 C.3 1 <1> 0.0000 16 C 12.0630 -0.2990 0.0000 C.3 1 <1> 0.0000 17 C 12.9290 -1.7990 0.0000 C.3 1 <1> 0.0000 18 O 6.8670 -0.2990 0.0000 O.2 1 <1> 0.0000 19 C 4.7690 1.0670 0.0000 C.3 1 <1> 0.0000 20 C 5.7690 1.0670 0.0000 C.3 1 <1> 0.0000 21 C 6.2690 1.9330 0.0000 C.2 1 <1> 0.0000 22 N 7.2690 1.9330 0.0000 N.am 1 <1> 0.0000 23 O 5.7690 2.7990 0.0000 O.2 1 <1> 0.0000 24 C 3.4030 -0.2990 0.0000 C.3 1 <1> 0.0000 25 O 2.5370 0.2010 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 19 1 4 2 24 1 5 3 4 2 6 4 5 1 7 4 8 1 8 5 6 1 9 5 7 2 10 6 24 1 11 8 9 am 12 9 10 1 13 9 18 2 14 10 11 2 15 11 12 1 16 12 13 2 17 13 14 1 18 14 15 1 19 15 16 1 20 15 17 1 21 19 20 1 22 20 21 1 23 21 22 am 24 21 23 2 25 24 25 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Naphthgeranine C 27 30 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.0080 0.1650 0.0000 O.3 1 <1> 0.0000 2 C 3.9180 0.6720 0.0000 C.2 1 <1> 0.0000 3 C 3.9180 1.6720 0.0000 C.2 1 <1> 0.0000 4 C 4.7840 2.1720 0.0000 C.ar 1 <1> 0.0000 5 C 4.7680 3.2130 0.0000 C.ar 1 <1> 0.0000 6 C 5.6660 3.7410 0.0000 C.ar 1 <1> 0.0000 7 C 6.5680 3.2200 0.0000 C.ar 1 <1> 0.0000 8 C 6.5600 2.1790 0.0000 C.ar 1 <1> 0.0000 9 O 7.4360 3.7170 0.0000 O.3 1 <1> 0.0000 10 O 3.8960 3.7030 0.0000 O.3 1 <1> 0.0000 11 C 5.6500 1.6720 0.0000 C.ar 1 <1> 0.0000 12 C 5.6500 0.6720 0.0000 C.2 1 <1> 0.0000 13 O 6.5160 0.1720 0.0000 O.2 1 <1> 0.0000 14 O 3.0520 2.1720 0.0000 O.2 1 <1> 0.0000 15 C 4.7840 0.1720 0.0000 C.2 1 <1> 0.0000 16 C 4.8000 -0.8700 0.0000 C.3 1 <1> 0.0000 17 C 5.7520 -1.3900 0.0000 C.2 1 <1> 0.0000 18 C 5.7690 -2.4750 0.0000 C.2 1 <1> 0.0000 19 C 6.6400 -2.9650 0.0000 C.3 1 <1> 0.0000 20 O 6.6520 -3.9650 0.0000 O.3 1 <1> 0.0000 21 C 4.8330 -3.0250 0.0000 C.3 1 <1> 0.0000 22 C 3.8940 -2.4820 0.0000 C.3 1 <1> 0.0000 23 O 4.8370 -4.0250 0.0000 O.3 1 <1> 0.0000 24 C 3.9020 -1.3970 0.0000 C.3 1 <1> 0.0000 25 C 3.0000 -0.8770 0.0000 C.3 1 <1> 0.0000 26 C 2.4970 -1.7410 0.0000 C.3 1 <1> 0.0000 27 C 2.0000 -0.8730 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 25 1 3 2 3 1 4 2 15 2 5 3 4 1 6 3 14 2 7 4 5 ar 8 4 11 ar 9 5 6 ar 10 5 10 1 11 6 7 ar 12 7 8 ar 13 7 9 1 14 8 11 ar 15 11 12 1 16 12 13 2 17 12 15 1 18 15 16 1 19 16 17 1 20 16 24 1 21 17 18 2 22 18 19 1 23 18 21 1 24 19 20 1 25 21 22 1 26 21 23 1 27 22 24 1 28 24 25 1 29 25 26 1 30 25 27 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Oxopropaline E 29 32 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.5200 2.1840 0.0000 O.3 1 <1> 0.0000 2 C 9.1970 1.4490 0.0000 C.3 1 <1> 0.0000 3 C 10.1730 1.6680 0.0000 C.3 1 <1> 0.0000 4 C 10.4710 2.6230 0.0000 C.3 1 <1> 0.0000 5 C 9.7930 3.3580 0.0000 C.3 1 <1> 0.0000 6 O 10.0910 4.3130 0.0000 O.3 1 <1> 0.0000 7 O 11.4460 2.8420 0.0000 O.3 1 <1> 0.0000 8 O 10.8500 0.9330 0.0000 O.3 1 <1> 0.0000 9 O 8.8990 0.4940 0.0000 O.3 1 <1> 0.0000 10 C 7.9240 0.2750 0.0000 C.3 1 <1> 0.0000 11 C 7.6260 -0.6790 0.0000 C.3 1 <1> 0.0000 12 C 6.6500 -0.8990 0.0000 C.2 1 <1> 0.0000 13 C 6.3520 -1.8530 0.0000 C.ar 1 <1> 0.0000 14 C 5.3360 -2.0850 0.0000 C.ar 1 <1> 0.0000 15 C 5.0270 -3.0360 0.0000 C.ar 1 <1> 0.0000 16 C 5.7120 -3.8210 0.0000 C.ar 1 <1> 0.0000 17 C 5.3920 -4.7690 0.0000 C.3 1 <1> 0.0000 18 C 6.7330 -3.6120 0.0000 C.ar 1 <1> 0.0000 19 C 4.0270 -3.0360 0.0000 C.ar 1 <1> 0.0000 20 C 3.3420 -3.8210 0.0000 C.ar 1 <1> 0.0000 21 C 2.3220 -3.6120 0.0000 C.ar 1 <1> 0.0000 22 C 2.0000 -2.6220 0.0000 C.ar 1 <1> 0.0000 23 C 2.7030 -1.8530 0.0000 C.ar 1 <1> 0.0000 24 C 3.7180 -2.0850 0.0000 C.ar 1 <1> 0.0000 25 N 4.5270 -1.4980 0.0000 N.pl3 1 <1> 0.0000 26 N 7.0550 -2.6220 0.0000 N.ar 1 <1> 0.0000 27 O 5.9720 -0.1630 0.0000 O.2 1 <1> 0.0000 28 C 8.8180 3.1390 0.0000 C.3 1 <1> 0.0000 29 C 8.1400 3.8740 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 28 1 3 2 3 1 4 2 9 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 28 1 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 12 27 2 16 13 14 ar 17 13 26 ar 18 14 15 ar 19 14 25 1 20 15 16 ar 21 15 19 1 22 16 17 1 23 16 18 ar 24 18 26 ar 25 19 20 ar 26 19 24 ar 27 20 21 ar 28 21 22 ar 29 22 23 ar 30 23 24 ar 31 24 25 1 32 28 29 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antramycin 23 25 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.4840 1.7900 0.0000 O.3 1 <1> 0.0000 2 C 7.9180 0.8890 0.0000 C.3 1 <1> 0.0000 3 C 7.2950 0.1070 0.0000 C.3 1 <1> 0.0000 4 C 6.3050 0.1930 0.0000 C.3 1 <1> 0.0000 5 C 5.9150 -0.7210 0.0000 C.2 1 <1> 0.0000 6 C 4.9400 -0.9440 0.0000 C.2 1 <1> 0.0000 7 C 4.2600 -0.2100 0.0000 C.2 1 <1> 0.0000 8 C 3.2850 -0.4330 0.0000 C.2 1 <1> 0.0000 9 N 2.6040 0.3000 0.0000 N.am 1 <1> 0.0000 10 O 2.9900 -1.3880 0.0000 O.2 1 <1> 0.0000 11 C 6.6630 -1.3760 0.0000 C.2 1 <1> 0.0000 12 N 7.5170 -0.8680 0.0000 N.am 1 <1> 0.0000 13 C 8.4180 -1.3020 0.0000 C.2 1 <1> 0.0000 14 C 9.3190 -0.8680 0.0000 C.ar 1 <1> 0.0000 15 C 10.0720 -1.5880 0.0000 C.ar 1 <1> 0.0000 16 C 11.0700 -1.2890 0.0000 C.ar 1 <1> 0.0000 17 C 11.3010 -0.2730 0.0000 C.ar 1 <1> 0.0000 18 C 12.2560 0.0250 0.0000 C.3 1 <1> 0.0000 19 C 10.5320 0.4290 0.0000 C.ar 1 <1> 0.0000 20 O 10.7440 1.4070 0.0000 O.3 1 <1> 0.0000 21 C 9.5420 0.1070 0.0000 C.ar 1 <1> 0.0000 22 O 8.4180 -2.3020 0.0000 O.2 1 <1> 0.0000 23 N 8.9180 0.8890 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 23 1 4 3 4 1 5 3 12 1 6 4 5 1 7 5 6 1 8 5 11 2 9 6 7 2 10 7 8 1 11 8 9 am 12 8 10 2 13 11 12 1 14 12 13 am 15 13 14 1 16 13 22 2 17 14 15 ar 18 14 21 ar 19 15 16 ar 20 16 17 ar 21 17 18 1 22 17 19 ar 23 19 20 1 24 19 21 ar 25 21 23 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 6-deoxyerythronolide A 28 28 1 0 0 SMALL NO_CHARGES @ATOM 1 C 2.0380 -0.8130 0.0000 C.3 1 <1> 0.0000 2 C 1.4000 -0.2640 0.0000 C.3 1 <1> 0.0000 3 C -0.1870 -0.8200 0.0000 C.3 1 <1> 0.0000 4 O -0.7110 -1.4770 0.0000 O.3 1 <1> 0.0000 5 C -1.4690 -1.8420 0.0000 C.2 1 <1> 0.0000 6 C -2.3100 -1.8420 0.0000 C.3 1 <1> 0.0000 7 C -3.0680 -1.4770 0.0000 C.3 1 <1> 0.0000 8 C -3.5920 -0.8200 0.0000 C.3 1 <1> 0.0000 9 C -3.7790 0.0000 0.0000 C.3 1 <1> 0.0000 10 C -3.5920 0.8200 0.0000 C.3 1 <1> 0.0000 11 C -4.4300 0.7570 0.0000 C.3 1 <1> 0.0000 12 C -3.0680 1.4770 0.0000 C.3 1 <1> 0.0000 13 C -2.3100 1.8420 0.0000 C.3 1 <1> 0.0000 14 C -2.8820 2.4590 0.0000 C.3 1 <1> 0.0000 15 C -1.4690 1.8420 0.0000 C.2 1 <1> 0.0000 16 C -0.7110 1.4770 0.0000 C.3 1 <1> 0.0000 17 C -0.5860 2.3090 0.0000 C.3 1 <1> 0.0000 18 C -0.1870 0.8200 0.0000 C.3 1 <1> 0.0000 19 O 0.2870 1.5150 0.0000 O.3 1 <1> 0.0000 20 O -1.2820 2.6620 0.0000 O.2 1 <1> 0.0000 21 O -4.5070 -0.4200 0.0000 O.3 1 <1> 0.0000 22 C -4.0660 -1.5150 0.0000 C.3 1 <1> 0.0000 23 O -3.1930 -2.3090 0.0000 O.3 1 <1> 0.0000 24 C -2.0620 -2.6460 0.0000 C.3 1 <1> 0.0000 25 O -1.2820 -2.6620 0.0000 O.2 1 <1> 0.0000 26 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 27 O 0.7280 0.4200 0.0000 O.3 1 <1> 0.0000 28 C 0.7280 -0.4200 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 26 1 5 4 5 1 6 5 6 1 7 5 25 2 8 6 7 1 9 6 24 1 10 7 8 1 11 7 23 1 12 8 9 1 13 8 22 1 14 9 10 1 15 9 21 1 16 10 11 1 17 10 12 1 18 12 13 1 19 13 14 1 20 13 15 1 21 15 16 1 22 15 20 2 23 16 17 1 24 16 18 1 25 18 19 1 26 18 26 1 27 26 27 1 28 26 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Rishirilide A 28 31 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.7520 0.3640 0.0000 O.3 1 <1> 0.0000 2 C 5.9740 1.3390 0.0000 C.2 1 <1> 0.0000 3 C 5.3510 2.1210 0.0000 C.3 1 <1> 0.0000 4 C 4.3510 2.1210 0.0000 C.3 1 <1> 0.0000 5 C 4.4250 3.1180 0.0000 C.3 1 <1> 0.0000 6 C 3.7270 1.3390 0.0000 C.2 1 <1> 0.0000 7 C 3.9500 0.3640 0.0000 C.2 1 <1> 0.0000 8 C 3.0800 -0.2090 0.0000 C.2 1 <1> 0.0000 9 C 3.1500 -1.2490 0.0000 C.ar 1 <1> 0.0000 10 C 2.2440 -1.8460 0.0000 C.ar 1 <1> 0.0000 11 C 2.3170 -2.9280 0.0000 C.ar 1 <1> 0.0000 12 C 3.2940 -3.3990 0.0000 C.ar 1 <1> 0.0000 13 C 4.1860 -2.7810 0.0000 C.ar 1 <1> 0.0000 14 O 5.0920 -3.2050 0.0000 O.3 1 <1> 0.0000 15 C 4.0880 -1.7010 0.0000 C.ar 1 <1> 0.0000 16 C 4.9440 -1.1070 0.0000 C.3 1 <1> 0.0000 17 O 5.8500 -1.5310 0.0000 O.3 1 <1> 0.0000 18 O 2.7520 1.5620 0.0000 O.2 1 <1> 0.0000 19 C 4.7440 1.1070 0.0000 C.3 1 <1> 0.0000 20 C 4.0860 1.8600 0.0000 C.3 1 <1> 0.0000 21 C 3.1400 2.1830 0.0000 C.3 1 <1> 0.0000 22 C 2.9460 3.1640 0.0000 C.3 1 <1> 0.0000 23 C 3.6990 3.8220 0.0000 C.3 1 <1> 0.0000 24 C 2.0000 3.4880 0.0000 C.3 1 <1> 0.0000 25 O 3.8240 0.7140 0.0000 O.3 1 <1> 0.0000 26 O 5.5730 3.0960 0.0000 O.3 1 <1> 0.0000 27 O 6.9490 1.5620 0.0000 O.2 1 <1> 0.0000 28 C 4.8510 -0.0700 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 28 1 3 2 3 1 4 2 27 2 5 3 4 1 6 3 19 1 7 3 26 1 8 4 5 1 9 4 6 1 10 6 7 1 11 6 18 2 12 7 8 2 13 7 28 1 14 8 9 1 15 9 10 ar 16 9 15 ar 17 10 11 ar 18 11 12 ar 19 12 13 ar 20 13 14 1 21 13 15 ar 22 15 16 1 23 16 17 1 24 16 28 1 25 19 20 1 26 19 25 1 27 19 28 1 28 20 21 1 29 21 22 1 30 22 23 1 31 22 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Mazethramycin 24 26 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.8550 1.7900 0.0000 O.3 1 <1> 0.0000 2 C 8.2890 0.8890 0.0000 C.3 1 <1> 0.0000 3 C 7.6650 0.1070 0.0000 C.3 1 <1> 0.0000 4 C 6.6750 0.1930 0.0000 C.2 1 <1> 0.0000 5 C 6.2850 -0.7210 0.0000 C.2 1 <1> 0.0000 6 C 5.3100 -0.9440 0.0000 C.2 1 <1> 0.0000 7 C 4.6300 -0.2100 0.0000 C.2 1 <1> 0.0000 8 C 3.6550 -0.4330 0.0000 C.2 1 <1> 0.0000 9 N 2.9750 0.3000 0.0000 N.am 1 <1> 0.0000 10 C 2.0000 0.0780 0.0000 C.3 1 <1> 0.0000 11 O 3.3600 -1.3880 0.0000 O.2 1 <1> 0.0000 12 C 7.0330 -1.3760 0.0000 C.3 1 <1> 0.0000 13 N 7.8880 -0.8680 0.0000 N.am 1 <1> 0.0000 14 C 8.7890 -1.3020 0.0000 C.2 1 <1> 0.0000 15 C 9.6900 -0.8680 0.0000 C.ar 1 <1> 0.0000 16 C 10.4420 -1.5880 0.0000 C.ar 1 <1> 0.0000 17 C 11.4400 -1.2890 0.0000 C.ar 1 <1> 0.0000 18 C 11.6720 -0.2730 0.0000 C.ar 1 <1> 0.0000 19 C 12.6260 0.0250 0.0000 C.3 1 <1> 0.0000 20 C 10.9030 0.4290 0.0000 C.ar 1 <1> 0.0000 21 O 11.1140 1.4070 0.0000 O.3 1 <1> 0.0000 22 C 9.9120 0.1070 0.0000 C.ar 1 <1> 0.0000 23 O 8.7890 -2.3020 0.0000 O.2 1 <1> 0.0000 24 N 9.2890 0.8890 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 24 1 4 3 4 1 5 3 13 1 6 4 5 2 7 5 6 1 8 5 12 1 9 6 7 2 10 7 8 1 11 8 9 am 12 8 11 2 13 9 10 1 14 12 13 1 15 13 14 am 16 14 15 1 17 14 23 2 18 15 16 ar 19 15 22 ar 20 16 17 ar 21 17 18 ar 22 18 19 1 23 18 20 ar 24 20 21 1 25 20 22 ar 26 22 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic FR 900148 dihydrate 18 17 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 5.4640 1.5600 0.0000 Cl 1 <1> 0.0000 2 C 5.4640 0.5600 0.0000 C.2 1 <1> 0.0000 3 C 4.5980 0.0600 0.0000 C.2 1 <1> 0.0000 4 C 3.7320 0.5600 0.0000 C.2 1 <1> 0.0000 5 O 3.7320 1.5600 0.0000 O.2 1 <1> 0.0000 6 O 2.8660 0.0600 0.0000 O.3 1 <1> 0.0000 7 C 6.3300 0.0600 0.0000 C.3 1 <1> 0.0000 8 C 6.3300 -0.9400 0.0000 C.2 1 <1> 0.0000 9 O 7.1960 -1.4400 0.0000 O.2 1 <1> 0.0000 10 O 5.4640 -1.4400 0.0000 O.3 1 <1> 0.0000 11 N 7.1960 0.5600 0.0000 N.am 1 <1> 0.0000 12 C 8.0620 0.0600 0.0000 C.2 1 <1> 0.0000 13 C 8.9280 0.5600 0.0000 C.3 1 <1> 0.0000 14 C 8.9280 1.5600 0.0000 C.3 1 <1> 0.0000 15 C 8.0620 2.0600 0.0000 C.3 1 <1> 0.0000 16 C 9.7940 2.0600 0.0000 C.3 1 <1> 0.0000 17 N 9.7940 0.0600 0.0000 N.3 1 <1> 0.0000 18 O 8.0620 -0.9400 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 2 3 2 7 1 4 3 4 1 5 4 5 2 6 4 6 1 7 7 8 1 8 7 11 1 9 8 9 2 10 8 10 1 11 11 12 am 12 12 13 1 13 12 18 2 14 13 14 1 15 13 17 1 16 14 15 1 17 14 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE L-Prolyl-L-leucylglycinamide 20 20 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.7770 -2.4910 0.0000 O.2 1 <1> 0.0000 2 C 4.5690 -1.5120 0.0000 C.2 1 <1> 0.0000 3 C 3.6180 -1.2040 0.0000 C.3 1 <1> 0.0000 4 C 3.3090 -0.2520 0.0000 C.3 1 <1> 0.0000 5 C 2.3090 -0.2520 0.0000 C.3 1 <1> 0.0000 6 C 2.0000 -1.2040 0.0000 C.3 1 <1> 0.0000 7 N 2.8090 -1.7910 0.0000 N.3 1 <1> 0.0000 8 N 5.3120 -0.8430 0.0000 N.am 1 <1> 0.0000 9 C 6.2630 -1.1520 0.0000 C.3 1 <1> 0.0000 10 C 7.0060 -0.4830 0.0000 C.2 1 <1> 0.0000 11 N 6.7980 0.4950 0.0000 N.am 1 <1> 0.0000 12 C 7.5420 1.1640 0.0000 C.3 1 <1> 0.0000 13 C 7.3340 2.1420 0.0000 C.2 1 <1> 0.0000 14 N 8.0770 2.8110 0.0000 N.am 1 <1> 0.0000 15 O 6.3830 2.4510 0.0000 O.2 1 <1> 0.0000 16 O 7.9580 -0.7920 0.0000 O.2 1 <1> 0.0000 17 C 6.4710 -2.1310 0.0000 C.3 1 <1> 0.0000 18 C 7.4220 -2.4400 0.0000 C.3 1 <1> 0.0000 19 C 8.1650 -1.7700 0.0000 C.3 1 <1> 0.0000 20 C 7.6300 -3.4180 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 8 am 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 8 6 7 1 9 8 9 1 10 9 10 1 11 9 17 1 12 10 11 am 13 10 16 2 14 11 12 1 15 12 13 1 16 13 14 am 17 13 15 2 18 17 18 1 19 18 19 1 20 18 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE epi-Deoxynegamycin 16 15 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.9410 2.1200 0.0000 O.2 1 <1> 0.0000 2 C 7.9410 1.1200 0.0000 C.2 1 <1> 0.0000 3 C 8.8070 0.6200 0.0000 C.3 1 <1> 0.0000 4 C 9.6730 1.1200 0.0000 C.3 1 <1> 0.0000 5 C 9.6730 2.1200 0.0000 C.3 1 <1> 0.0000 6 C 10.5390 2.6200 0.0000 C.3 1 <1> 0.0000 7 C 10.5390 3.6200 0.0000 C.3 1 <1> 0.0000 8 N 11.4050 4.1200 0.0000 N.3 1 <1> 0.0000 9 N 10.5390 0.6200 0.0000 N.3 1 <1> 0.0000 10 N 7.0750 0.6200 0.0000 N.am 1 <1> 0.0000 11 N 6.2090 1.1200 0.0000 N.3 1 <1> 0.0000 12 C 6.2090 2.1200 0.0000 C.3 1 <1> 0.0000 13 C 5.3430 0.6200 0.0000 C.3 1 <1> 0.0000 14 C 4.4770 1.1200 0.0000 C.2 1 <1> 0.0000 15 O 4.4770 2.1200 0.0000 O.2 1 <1> 0.0000 16 O 3.6110 0.6200 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 10 am 4 3 4 1 5 4 5 1 6 4 9 1 7 5 6 1 8 6 7 1 9 7 8 1 10 10 11 1 11 11 12 1 12 11 13 1 13 13 14 1 14 14 15 2 15 14 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Sparsomysin 23 23 1 0 0 SMALL NO_CHARGES @ATOM 1 S 3.4030 2.3100 0.0000 S.o 1 <1> 0.0000 2 C 3.4030 3.3100 0.0000 C.3 1 <1> 0.0000 3 S 2.5370 3.8100 0.0000 S.3 1 <1> 0.0000 4 C 2.5370 4.8100 0.0000 C.3 1 <1> 0.0000 5 C 4.2690 1.8100 0.0000 C.3 1 <1> 0.0000 6 C 4.2690 0.8100 0.0000 C.3 1 <1> 0.0000 7 C 3.4030 0.3100 0.0000 C.3 1 <1> 0.0000 8 O 2.5370 0.8100 0.0000 O.3 1 <1> 0.0000 9 N 5.1350 0.3100 0.0000 N.am 1 <1> 0.0000 10 C 5.1350 -0.6900 0.0000 C.2 1 <1> 0.0000 11 C 6.0010 -1.1900 0.0000 C.2 1 <1> 0.0000 12 C 6.0010 -2.1900 0.0000 C.2 1 <1> 0.0000 13 C 6.8670 -2.6900 0.0000 C.2 1 <1> 0.0000 14 C 6.8670 -3.6900 0.0000 C.2 1 <1> 0.0000 15 N 7.7330 -4.1900 0.0000 N.am 1 <1> 0.0000 16 C 8.5990 -3.6900 0.0000 C.2 1 <1> 0.0000 17 N 8.5990 -2.6900 0.0000 N.am 1 <1> 0.0000 18 O 9.4650 -4.1900 0.0000 O.2 1 <1> 0.0000 19 O 6.0010 -4.1900 0.0000 O.2 1 <1> 0.0000 20 C 7.7330 -2.1900 0.0000 C.2 1 <1> 0.0000 21 C 7.7330 -1.1900 0.0000 C.3 1 <1> 0.0000 22 O 4.2690 -1.1900 0.0000 O.2 1 <1> 0.0000 23 O 2.5370 1.8100 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 5 1 3 1 23 2 4 2 3 1 5 3 4 1 6 5 6 1 7 6 7 1 8 6 9 1 9 7 8 1 10 9 10 am 11 10 11 1 12 10 22 2 13 11 12 2 14 12 13 1 15 13 14 1 16 13 20 2 17 14 15 am 18 14 19 2 19 15 16 am 20 16 17 am 21 16 18 2 22 17 20 1 23 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE SPARSOMYCIN 23 23 1 0 0 SMALL NO_CHARGES @ATOM 1 S 3.4030 2.3100 0.0000 S.o 1 <1> 0.0000 2 C 3.4030 3.3100 0.0000 C.3 1 <1> 0.0000 3 S 2.5370 3.8100 0.0000 S.3 1 <1> 0.0000 4 C 2.5370 4.8100 0.0000 C.3 1 <1> 0.0000 5 C 4.2690 1.8100 0.0000 C.3 1 <1> 0.0000 6 C 4.2690 0.8100 0.0000 C.3 1 <1> 0.0000 7 C 3.4030 0.3100 0.0000 C.3 1 <1> 0.0000 8 O 2.5370 0.8100 0.0000 O.3 1 <1> 0.0000 9 N 5.1350 0.3100 0.0000 N.am 1 <1> 0.0000 10 C 5.1350 -0.6900 0.0000 C.2 1 <1> 0.0000 11 C 6.0010 -1.1900 0.0000 C.2 1 <1> 0.0000 12 C 6.0010 -2.1900 0.0000 C.2 1 <1> 0.0000 13 C 6.8670 -2.6900 0.0000 C.2 1 <1> 0.0000 14 C 6.8670 -3.6900 0.0000 C.2 1 <1> 0.0000 15 N 7.7330 -4.1900 0.0000 N.am 1 <1> 0.0000 16 C 8.5990 -3.6900 0.0000 C.2 1 <1> 0.0000 17 N 8.5990 -2.6900 0.0000 N.am 1 <1> 0.0000 18 O 9.4650 -4.1900 0.0000 O.2 1 <1> 0.0000 19 O 6.0010 -4.1900 0.0000 O.2 1 <1> 0.0000 20 C 7.7330 -2.1900 0.0000 C.2 1 <1> 0.0000 21 C 7.7330 -1.1900 0.0000 C.3 1 <1> 0.0000 22 O 4.2690 -1.1900 0.0000 O.2 1 <1> 0.0000 23 O 2.5370 1.8100 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 5 1 3 1 23 2 4 2 3 1 5 3 4 1 6 5 6 1 7 6 7 1 8 6 9 1 9 7 8 1 10 9 10 am 11 10 11 1 12 10 22 2 13 11 12 2 14 12 13 1 15 13 14 1 16 13 20 2 17 14 15 am 18 14 19 2 19 15 16 am 20 16 17 am 21 16 18 2 22 17 20 1 23 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Sparoxomycin A1 24 24 1 0 0 SMALL NO_CHARGES @ATOM 1 S 3.7320 2.3100 0.0000 S.o 1 <1> 0.0000 2 C 3.7320 3.3100 0.0000 C.3 1 <1> 0.0000 3 S 2.8660 3.8100 0.0000 S.o 1 <1> 0.0000 4 C 2.8660 4.8100 0.0000 C.3 1 <1> 0.0000 5 O 2.0000 3.3100 0.0000 O.2 1 <1> 0.0000 6 C 4.5980 1.8100 0.0000 C.3 1 <1> 0.0000 7 C 4.5980 0.8100 0.0000 C.3 1 <1> 0.0000 8 C 3.7320 0.3100 0.0000 C.3 1 <1> 0.0000 9 O 2.8660 0.8100 0.0000 O.3 1 <1> 0.0000 10 N 5.4640 0.3100 0.0000 N.am 1 <1> 0.0000 11 C 5.4640 -0.6900 0.0000 C.2 1 <1> 0.0000 12 C 6.3300 -1.1900 0.0000 C.2 1 <1> 0.0000 13 C 6.3300 -2.1900 0.0000 C.2 1 <1> 0.0000 14 C 7.1960 -2.6900 0.0000 C.2 1 <1> 0.0000 15 C 7.1960 -3.6900 0.0000 C.2 1 <1> 0.0000 16 N 8.0620 -4.1900 0.0000 N.am 1 <1> 0.0000 17 C 8.9280 -3.6900 0.0000 C.2 1 <1> 0.0000 18 N 8.9280 -2.6900 0.0000 N.am 1 <1> 0.0000 19 O 9.7940 -4.1900 0.0000 O.2 1 <1> 0.0000 20 O 6.3300 -4.1900 0.0000 O.2 1 <1> 0.0000 21 C 8.0620 -2.1900 0.0000 C.2 1 <1> 0.0000 22 C 8.0620 -1.1900 0.0000 C.3 1 <1> 0.0000 23 O 4.5980 -1.1900 0.0000 O.2 1 <1> 0.0000 24 O 2.8660 1.8100 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 24 2 4 2 3 1 5 3 4 1 6 3 5 2 7 6 7 1 8 7 8 1 9 7 10 1 10 8 9 1 11 10 11 am 12 11 12 1 13 11 23 2 14 12 13 2 15 13 14 1 16 14 15 1 17 14 21 2 18 15 16 am 19 15 20 2 20 16 17 am 21 17 18 am 22 17 19 2 23 18 21 1 24 21 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Dealanylalahopcin 13 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 1.8450 0.0000 O.2 1 <1> 0.0000 2 C 4.2690 0.8450 0.0000 C.2 1 <1> 0.0000 3 C 5.1350 0.3450 0.0000 C.3 1 <1> 0.0000 4 C 5.1350 -0.6550 0.0000 C.3 1 <1> 0.0000 5 C 4.2690 -1.1550 0.0000 C.2 1 <1> 0.0000 6 O 4.2690 -2.1550 0.0000 O.2 1 <1> 0.0000 7 C 6.0010 0.8450 0.0000 C.3 1 <1> 0.0000 8 C 6.8670 0.3450 0.0000 C.2 1 <1> 0.0000 9 O 6.8670 -0.6550 0.0000 O.2 1 <1> 0.0000 10 O 7.7330 0.8450 0.0000 O.3 1 <1> 0.0000 11 N 6.0010 1.8450 0.0000 N.3 1 <1> 0.0000 12 N 3.4030 0.3450 0.0000 N.am 1 <1> 0.0000 13 O 2.5370 0.8450 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 12 am 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 2 8 7 8 1 9 7 11 1 10 8 9 2 11 8 10 1 12 12 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic FR-33289 13 12 1 0 0 SMALL NO_CHARGES @ATOM 1 P 3.4030 -0.2110 0.0000 P.3 1 <1> 0.0000 2 C 4.2690 0.2890 0.0000 C.3 1 <1> 0.0000 3 C 5.1350 -0.2110 0.0000 C.3 1 <1> 0.0000 4 C 6.0010 0.2890 0.0000 C.3 1 <1> 0.0000 5 N 6.8670 -0.2110 0.0000 N.am 1 <1> 0.0000 6 C 7.7330 0.2890 0.0000 C.2 1 <1> 0.0000 7 C 8.5990 -0.2110 0.0000 C.3 1 <1> 0.0000 8 O 7.7330 1.2890 0.0000 O.2 1 <1> 0.0000 9 O 6.8670 -1.2110 0.0000 O.3 1 <1> 0.0000 10 O 5.1350 -1.2110 0.0000 O.3 1 <1> 0.0000 11 O 3.9030 -1.0770 0.0000 O.2 1 <1> 0.0000 12 O 2.5370 -0.7110 0.0000 O.3 1 <1> 0.0000 13 O 2.9030 0.6550 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 11 2 3 1 12 1 4 1 13 1 5 2 3 1 6 3 4 1 7 3 10 1 8 4 5 1 9 5 6 am 10 5 9 1 11 6 7 1 12 6 8 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CPD-12706 14 14 1 0 0 SMALL NO_CHARGES @ATOM 1 P 2.9780 1.3180 0.0000 P.3 1 <1> 0.0000 2 O 3.9560 1.5260 0.0000 O.2 1 <1> 0.0000 3 O 2.0000 1.1100 0.0000 O.3 1 <1> 0.0000 4 O 2.7700 2.2960 0.0000 O.3 1 <1> 0.0000 5 O 3.1860 0.3400 0.0000 O.3 1 <1> 0.0000 6 C 4.1370 0.0310 0.0000 C.3 1 <1> 0.0000 7 C 4.4460 -0.9200 0.0000 C.3 1 <1> 0.0000 8 C 5.4460 -0.9200 0.0000 C.3 1 <1> 0.0000 9 C 5.7550 0.0310 0.0000 C.3 1 <1> 0.0000 10 C 6.7060 0.3400 0.0000 C.3 1 <1> 0.0000 11 F 6.9140 1.3180 0.0000 F 1 <1> 0.0000 12 O 6.0340 -1.7300 0.0000 O.3 1 <1> 0.0000 13 O 3.8580 -1.7300 0.0000 O.3 1 <1> 0.0000 14 O 4.9460 0.6180 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 6 14 1 8 7 8 1 9 7 13 1 10 8 9 1 11 8 12 1 12 9 10 1 13 9 14 1 14 10 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE (2R,3S)-2,3-dihydroxy-4-oxopentyl dihydrogen phosphate 13 12 1 0 0 SMALL NO_CHARGES @ATOM 1 P 3.4030 -0.2500 0.0000 P.3 1 <1> 0.0000 2 O 3.9030 -1.1160 0.0000 O.2 1 <1> 0.0000 3 O 2.9030 0.6160 0.0000 O.3 1 <1> 0.0000 4 O 2.5370 -0.7500 0.0000 O.3 1 <1> 0.0000 5 O 4.2690 0.2500 0.0000 O.3 1 <1> 0.0000 6 C 5.1350 -0.2500 0.0000 C.3 1 <1> 0.0000 7 C 6.0010 0.2500 0.0000 C.3 1 <1> 0.0000 8 C 6.8670 -0.2500 0.0000 C.3 1 <1> 0.0000 9 C 7.7330 0.2500 0.0000 C.2 1 <1> 0.0000 10 C 8.5990 -0.2500 0.0000 C.3 1 <1> 0.0000 11 O 7.7330 1.2500 0.0000 O.2 1 <1> 0.0000 12 O 6.8670 -1.2500 0.0000 O.3 1 <1> 0.0000 13 O 6.0010 1.2500 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 7 13 1 9 8 9 1 10 8 12 1 11 9 10 1 12 9 11 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CPD-12707 14 13 1 0 0 SMALL NO_CHARGES @ATOM 1 P 7.7330 -0.3450 0.0000 P.3 1 <1> 0.0000 2 O 7.2330 -1.2110 0.0000 O.2 1 <1> 0.0000 3 O 8.2330 0.5210 0.0000 O.3 1 <1> 0.0000 4 O 8.5990 -0.8450 0.0000 O.3 1 <1> 0.0000 5 O 6.8670 0.1550 0.0000 O.3 1 <1> 0.0000 6 C 6.0010 -0.3450 0.0000 C.3 1 <1> 0.0000 7 C 5.1350 0.1550 0.0000 C.2 1 <1> 0.0000 8 C 4.2690 -0.3450 0.0000 C.3 1 <1> 0.0000 9 C 3.4030 0.1550 0.0000 C.3 1 <1> 0.0000 10 C 3.4030 1.1550 0.0000 C.3 1 <1> 0.0000 11 F 2.5370 1.6550 0.0000 F 1 <1> 0.0000 12 O 2.5370 -0.3450 0.0000 O.3 1 <1> 0.0000 13 O 4.2690 -1.3450 0.0000 O.3 1 <1> 0.0000 14 O 5.1350 1.1550 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 7 14 2 9 8 9 1 10 8 13 1 11 9 10 1 12 9 12 1 13 10 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Showdomycin 16 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.0300 -0.8050 0.0000 O.3 1 <1> 0.0000 2 C 4.7210 -1.7560 0.0000 C.3 1 <1> 0.0000 3 C 5.3090 -2.5650 0.0000 C.3 1 <1> 0.0000 4 O 6.3030 -2.4600 0.0000 O.3 1 <1> 0.0000 5 C 3.7210 -1.7560 0.0000 C.3 1 <1> 0.0000 6 C 3.4120 -0.8050 0.0000 C.3 1 <1> 0.0000 7 O 2.4610 -0.4960 0.0000 O.3 1 <1> 0.0000 8 O 3.1330 -2.5650 0.0000 O.3 1 <1> 0.0000 9 C 4.2210 -0.2170 0.0000 C.3 1 <1> 0.0000 10 C 4.2210 0.7830 0.0000 C.2 1 <1> 0.0000 11 C 3.4120 1.3710 0.0000 C.2 1 <1> 0.0000 12 C 3.7210 2.3220 0.0000 C.2 1 <1> 0.0000 13 N 4.7210 2.3220 0.0000 N.am 1 <1> 0.0000 14 O 3.1330 3.1310 0.0000 O.2 1 <1> 0.0000 15 C 5.0300 1.3710 0.0000 C.2 1 <1> 0.0000 16 O 5.9810 1.0620 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 5 1 5 3 4 1 6 5 6 1 7 5 8 1 8 6 7 1 9 6 9 1 10 9 10 1 11 10 11 2 12 10 15 1 13 11 12 1 14 12 13 am 15 12 14 2 16 13 15 am 17 15 16 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 6-O-Acetylglucose 15 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 1.2500 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 0.2500 0.0000 C.3 1 <1> 0.0000 3 C 6.3300 -0.2500 0.0000 C.3 1 <1> 0.0000 4 C 7.1960 0.2500 0.0000 C.3 1 <1> 0.0000 5 O 8.0620 -0.2500 0.0000 O.3 1 <1> 0.0000 6 C 8.9280 0.2500 0.0000 C.2 1 <1> 0.0000 7 C 9.7940 -0.2500 0.0000 C.3 1 <1> 0.0000 8 O 8.9280 1.2500 0.0000 O.2 1 <1> 0.0000 9 O 6.3300 -1.2500 0.0000 O.3 1 <1> 0.0000 10 C 4.5980 -0.2500 0.0000 C.3 1 <1> 0.0000 11 C 3.7320 0.2500 0.0000 C.3 1 <1> 0.0000 12 C 2.8660 -0.2500 0.0000 C.2 1 <1> 0.0000 13 O 2.0000 0.2500 0.0000 O.2 1 <1> 0.0000 14 O 3.7320 1.2500 0.0000 O.3 1 <1> 0.0000 15 O 4.5980 -1.2500 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 10 1 4 3 4 1 5 3 9 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 8 2 10 10 11 1 11 10 15 1 12 11 12 1 13 11 14 1 14 12 13 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 4-Thiouridine 17 18 1 0 0 SMALL NO_CHARGES @ATOM 1 S 4.2210 3.4570 0.0000 S.2 1 <1> 0.0000 2 C 4.2210 2.4570 0.0000 C.2 1 <1> 0.0000 3 C 5.0870 1.9570 0.0000 C.2 1 <1> 0.0000 4 C 5.0870 0.9570 0.0000 C.2 1 <1> 0.0000 5 N 4.2210 0.4570 0.0000 N.am 1 <1> 0.0000 6 C 3.3550 0.9570 0.0000 C.2 1 <1> 0.0000 7 O 2.4890 0.4570 0.0000 O.2 1 <1> 0.0000 8 C 4.2210 -0.5430 0.0000 C.3 1 <1> 0.0000 9 C 3.4120 -1.1310 0.0000 C.3 1 <1> 0.0000 10 C 3.7210 -2.0820 0.0000 C.3 1 <1> 0.0000 11 C 4.7210 -2.0820 0.0000 C.3 1 <1> 0.0000 12 C 5.3090 -2.8910 0.0000 C.3 1 <1> 0.0000 13 O 6.3030 -2.7860 0.0000 O.3 1 <1> 0.0000 14 O 3.1330 -2.8910 0.0000 O.3 1 <1> 0.0000 15 O 2.4610 -0.8220 0.0000 O.3 1 <1> 0.0000 16 O 5.0300 -1.1310 0.0000 O.3 1 <1> 0.0000 17 N 3.3550 1.9570 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 17 am 4 3 4 2 5 4 5 1 6 5 6 am 7 5 8 1 8 6 7 2 9 6 17 am 10 8 9 1 11 8 16 1 12 9 10 1 13 9 15 1 14 10 11 1 15 10 14 1 16 11 12 1 17 11 16 1 18 12 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Oxazinomycin 17 18 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6870 -0.2320 0.0000 O.3 1 <1> 0.0000 2 C 4.0180 0.5110 0.0000 C.3 1 <1> 0.0000 3 C 3.0230 0.4070 0.0000 C.3 1 <1> 0.0000 4 O 2.6170 -0.5070 0.0000 O.3 1 <1> 0.0000 5 C 4.5180 1.3770 0.0000 C.3 1 <1> 0.0000 6 C 5.4960 1.1700 0.0000 C.3 1 <1> 0.0000 7 O 6.2390 1.8390 0.0000 O.3 1 <1> 0.0000 8 O 4.1110 2.2910 0.0000 O.3 1 <1> 0.0000 9 C 5.6000 0.1750 0.0000 C.3 1 <1> 0.0000 10 C 6.4670 -0.3250 0.0000 C.2 1 <1> 0.0000 11 C 7.3330 0.1750 0.0000 C.2 1 <1> 0.0000 12 O 8.1990 -0.3250 0.0000 O.3 1 <1> 0.0000 13 C 8.1990 -1.3250 0.0000 C.2 1 <1> 0.0000 14 N 7.3330 -1.8250 0.0000 N.am 1 <1> 0.0000 15 O 9.0650 -1.8250 0.0000 O.2 1 <1> 0.0000 16 C 6.4670 -1.3250 0.0000 C.2 1 <1> 0.0000 17 O 5.6000 -1.8250 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 5 1 5 3 4 1 6 5 6 1 7 5 8 1 8 6 7 1 9 6 9 1 10 9 10 1 11 10 11 2 12 10 16 1 13 11 12 1 14 12 13 1 15 13 14 am 16 13 15 2 17 14 16 am 18 16 17 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 1-Methylpseudouridine 18 19 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6870 -0.2320 0.0000 O.3 1 <1> 0.0000 2 C 4.0180 0.5110 0.0000 C.3 1 <1> 0.0000 3 C 3.0230 0.4070 0.0000 C.3 1 <1> 0.0000 4 O 2.6170 -0.5070 0.0000 O.3 1 <1> 0.0000 5 C 4.5180 1.3770 0.0000 C.3 1 <1> 0.0000 6 C 5.4960 1.1700 0.0000 C.3 1 <1> 0.0000 7 O 6.2390 1.8390 0.0000 O.3 1 <1> 0.0000 8 O 4.1110 2.2910 0.0000 O.3 1 <1> 0.0000 9 C 5.6000 0.1750 0.0000 C.3 1 <1> 0.0000 10 C 6.4670 -0.3250 0.0000 C.2 1 <1> 0.0000 11 C 6.4670 -1.3250 0.0000 C.2 1 <1> 0.0000 12 N 7.3330 -1.8250 0.0000 N.am 1 <1> 0.0000 13 C 8.1990 -1.3250 0.0000 C.2 1 <1> 0.0000 14 N 8.1990 -0.3250 0.0000 N.am 1 <1> 0.0000 15 C 9.0650 0.1750 0.0000 C.3 1 <1> 0.0000 16 O 9.0650 -1.8250 0.0000 O.2 1 <1> 0.0000 17 O 5.6000 -1.8250 0.0000 O.2 1 <1> 0.0000 18 C 7.3330 0.1750 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 5 1 5 3 4 1 6 5 6 1 7 5 8 1 8 6 7 1 9 6 9 1 10 9 10 1 11 10 11 1 12 10 18 2 13 11 12 am 14 11 17 2 15 12 13 am 16 13 14 am 17 13 16 2 18 14 15 1 19 14 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE delaminomycin C 35 37 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.7320 -3.8480 0.0000 O.3 1 <1> 0.0000 2 C 5.8660 -3.3480 0.0000 C.2 1 <1> 0.0000 3 C 5.0000 -3.8480 0.0000 C.2 1 <1> 0.0000 4 C 4.8960 -4.8430 0.0000 C.2 1 <1> 0.0000 5 N 3.9170 -5.0510 0.0000 N.am 1 <1> 0.0000 6 C 3.4170 -4.1840 0.0000 C.3 1 <1> 0.0000 7 O 5.6390 -5.5120 0.0000 O.2 1 <1> 0.0000 8 C 4.0860 -3.4410 0.0000 C.2 1 <1> 0.0000 9 O 3.8780 -2.4630 0.0000 O.2 1 <1> 0.0000 10 C 5.8660 -2.3480 0.0000 C.3 1 <1> 0.0000 11 C 6.7320 -2.8480 0.0000 C.3 1 <1> 0.0000 12 C 5.0000 -1.8480 0.0000 C.3 1 <1> 0.0000 13 C 4.0000 -1.8480 0.0000 C.3 1 <1> 0.0000 14 C 3.5000 -0.9820 0.0000 C.3 1 <1> 0.0000 15 C 4.0000 -0.1160 0.0000 C.2 1 <1> 0.0000 16 C 3.5000 0.7500 0.0000 C.2 1 <1> 0.0000 17 C 4.0000 1.6160 0.0000 C.2 1 <1> 0.0000 18 C 3.5000 2.4820 0.0000 C.2 1 <1> 0.0000 19 C 4.0000 3.3480 0.0000 C.3 1 <1> 0.0000 20 C 5.0000 3.3480 0.0000 C.3 1 <1> 0.0000 21 C 3.5000 4.2140 0.0000 C.3 1 <1> 0.0000 22 C 2.5000 4.2140 0.0000 C.3 1 <1> 0.0000 23 C 2.0000 5.0800 0.0000 C.3 1 <1> 0.0000 24 O 4.0000 5.0800 0.0000 O.3 1 <1> 0.0000 25 O 2.5000 -0.9820 0.0000 O.3 1 <1> 0.0000 26 C 5.0000 -0.8480 0.0000 C.2 1 <1> 0.0000 27 C 5.8660 -0.3480 0.0000 C.2 1 <1> 0.0000 28 C 6.7320 -0.8480 0.0000 C.3 1 <1> 0.0000 29 C 7.6260 -0.3140 0.0000 C.3 1 <1> 0.0000 30 C 8.5320 -0.8270 0.0000 C.3 1 <1> 0.0000 31 C 9.3960 -0.3240 0.0000 C.3 1 <1> 0.0000 32 C 8.5320 -1.8690 0.0000 C.3 1 <1> 0.0000 33 C 7.6260 -2.3830 0.0000 C.3 1 <1> 0.0000 34 C 7.6140 -3.3830 0.0000 C.3 1 <1> 0.0000 35 C 6.7320 -1.8480 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 2 3 2 10 1 4 3 4 1 5 3 8 1 6 4 5 am 7 4 7 2 8 5 6 1 9 6 8 1 10 8 9 2 11 10 11 1 12 10 12 1 13 10 35 1 14 12 13 1 15 12 26 1 16 13 14 1 17 14 15 1 18 14 25 1 19 15 16 2 20 16 17 1 21 17 18 2 22 18 19 1 23 19 20 1 24 19 21 1 25 21 22 1 26 21 24 1 27 22 23 1 28 26 27 2 29 27 28 1 30 28 29 1 31 28 35 1 32 29 30 1 33 30 31 1 34 30 32 1 35 32 33 1 36 33 34 1 37 33 35 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE N-formyl derivative 3, PMID: 21667925 24 25 1 0 0 SMALL NO_CHARGES @ATOM 1 O 1.7320 0.0000 0.0000 O.3 1 <1> 0.0000 2 C 0.8660 0.5000 0.0000 C.ar 1 <1> 0.0000 3 C 0.8660 1.5000 0.0000 C.ar 1 <1> 0.0000 4 C 0.0000 2.0000 0.0000 C.ar 1 <1> 0.0000 5 C -0.8660 1.5000 0.0000 C.ar 1 <1> 0.0000 6 C -0.8660 0.5000 0.0000 C.ar 1 <1> 0.0000 7 C -1.7320 2.0000 0.0000 C.2 1 <1> 0.0000 8 C -2.5980 1.5000 0.0000 C.2 1 <1> 0.0000 9 C -3.4640 2.0000 0.0000 C.2 1 <1> 0.0000 10 C -3.4640 3.0000 0.0000 C.2 1 <1> 0.0000 11 C -4.3300 3.5000 0.0000 C.ar 1 <1> 0.0000 12 C -4.3300 4.5000 0.0000 C.ar 1 <1> 0.0000 13 C -5.1960 5.0000 0.0000 C.ar 1 <1> 0.0000 14 C -6.0620 4.5000 0.0000 C.ar 1 <1> 0.0000 15 C -6.0620 3.5000 0.0000 C.ar 1 <1> 0.0000 16 O -6.9280 5.0000 0.0000 O.3 1 <1> 0.0000 17 C -5.1960 3.0000 0.0000 C.ar 1 <1> 0.0000 18 N -4.3300 1.5000 0.0000 N.am 1 <1> 0.0000 19 C -4.3300 0.5000 0.0000 C.2 1 <1> 0.0000 20 O -5.1960 0.0000 0.0000 O.2 1 <1> 0.0000 21 N -2.5980 0.5000 0.0000 N.am 1 <1> 0.0000 22 C -3.4640 0.0000 0.0000 C.2 1 <1> 0.0000 23 O -3.4640 -1.0000 0.0000 O.2 1 <1> 0.0000 24 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 24 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 24 ar 9 7 8 2 10 8 9 1 11 8 21 1 12 9 10 2 13 9 18 1 14 10 11 1 15 11 12 ar 16 11 17 ar 17 12 13 ar 18 13 14 ar 19 14 15 ar 20 14 16 1 21 15 17 ar 22 18 19 am 23 19 20 2 24 21 22 am 25 22 23 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Resistomycin 28 32 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.3940 -1.9400 0.0000 O.2 1 <1> 0.0000 2 C 4.2700 -1.4570 0.0000 C.2 1 <1> 0.0000 3 C 4.2840 -0.4660 0.0000 C.ar 1 <1> 0.0000 4 C 3.4010 0.0280 0.0000 C.ar 1 <1> 0.0000 5 C 3.3950 1.0400 0.0000 C.ar 1 <1> 0.0000 6 C 4.2720 1.5430 0.0000 C.ar 1 <1> 0.0000 7 C 5.1430 1.0290 0.0000 C.ar 1 <1> 0.0000 8 C 6.0090 1.5290 0.0000 C.2 1 <1> 0.0000 9 C 6.8750 1.0290 0.0000 C.ar 1 <1> 0.0000 10 C 7.7330 1.5260 0.0000 C.ar 1 <1> 0.0000 11 C 8.5990 1.0420 0.0000 C.ar 1 <1> 0.0000 12 C 8.6240 0.0510 0.0000 C.ar 1 <1> 0.0000 13 C 9.5060 -0.4210 0.0000 C.3 1 <1> 0.0000 14 C 7.7850 -0.4780 0.0000 C.ar 1 <1> 0.0000 15 C 7.7930 -1.5190 0.0000 C.ar 1 <1> 0.0000 16 C 6.8910 -2.0400 0.0000 C.ar 1 <1> 0.0000 17 C 5.9930 -1.5120 0.0000 C.ar 1 <1> 0.0000 18 C 6.0090 -0.4710 0.0000 C.ar 1 <1> 0.0000 19 O 8.6610 -2.0160 0.0000 O.3 1 <1> 0.0000 20 O 7.7260 2.5260 0.0000 O.3 1 <1> 0.0000 21 C 6.8750 0.0290 0.0000 C.ar 1 <1> 0.0000 22 O 6.0090 2.5290 0.0000 O.2 1 <1> 0.0000 23 O 4.2780 2.5430 0.0000 O.3 1 <1> 0.0000 24 O 2.5400 -0.4800 0.0000 O.3 1 <1> 0.0000 25 C 5.1430 0.0290 0.0000 C.ar 1 <1> 0.0000 26 C 5.1160 -1.9750 0.0000 C.3 1 <1> 0.0000 27 C 5.5880 -2.8570 0.0000 C.3 1 <1> 0.0000 28 C 4.5880 -2.8250 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 26 1 4 3 4 ar 5 3 25 ar 6 4 5 ar 7 4 24 1 8 5 6 ar 9 6 7 ar 10 6 23 1 11 7 8 1 12 7 25 ar 13 8 9 1 14 8 22 2 15 9 10 ar 16 9 21 ar 17 10 11 ar 18 10 20 1 19 11 12 ar 20 12 13 1 21 12 14 ar 22 14 15 ar 23 14 21 ar 24 15 16 ar 25 15 19 1 26 16 17 ar 27 17 18 ar 28 17 26 1 29 18 21 ar 30 18 25 1 31 26 27 1 32 26 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Tetracenomycin D1 25 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.8170 1.8590 0.0000 O.3 1 <1> 0.0000 2 O 6.0680 1.8250 0.0000 O.2 1 <1> 0.0000 3 O 6.0680 -2.1750 0.0000 O.2 1 <1> 0.0000 4 O 4.3200 1.8590 0.0000 O.3 1 <1> 0.0000 5 O 11.4730 -1.2210 0.0000 O.3 1 <1> 0.0000 6 O 2.5380 -1.2000 0.0000 O.3 1 <1> 0.0000 7 C 6.9340 0.3250 0.0000 C.ar 1 <1> 0.0000 8 C 6.9340 -0.6750 0.0000 C.ar 1 <1> 0.0000 9 C 8.7340 0.3450 0.0000 C.ar 1 <1> 0.0000 10 C 8.7340 -0.6960 0.0000 C.ar 1 <1> 0.0000 11 C 7.8280 0.8590 0.0000 C.ar 1 <1> 0.0000 12 C 5.2020 0.3250 0.0000 C.ar 1 <1> 0.0000 13 C 7.8280 -1.2100 0.0000 C.ar 1 <1> 0.0000 14 C 5.2020 -0.6750 0.0000 C.ar 1 <1> 0.0000 15 C 6.0680 0.8250 0.0000 C.2 1 <1> 0.0000 16 C 6.0680 -1.1750 0.0000 C.2 1 <1> 0.0000 17 C 9.6650 0.9020 0.0000 C.ar 1 <1> 0.0000 18 C 9.6650 -1.2530 0.0000 C.ar 1 <1> 0.0000 19 C 4.3080 0.8590 0.0000 C.ar 1 <1> 0.0000 20 C 10.6090 0.3670 0.0000 C.ar 1 <1> 0.0000 21 C 4.3080 -1.2100 0.0000 C.ar 1 <1> 0.0000 22 C 10.6090 -0.7180 0.0000 C.ar 1 <1> 0.0000 23 C 9.6540 1.9020 0.0000 C.3 1 <1> 0.0000 24 C 3.4020 -0.6960 0.0000 C.ar 1 <1> 0.0000 25 C 3.4020 0.3450 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 11 1 2 2 15 2 3 3 16 2 4 4 19 1 5 5 22 1 6 6 24 1 7 7 8 ar 8 7 11 ar 9 7 15 1 10 8 13 ar 11 8 16 1 12 9 10 ar 13 9 11 ar 14 9 17 ar 15 10 13 ar 16 10 18 ar 17 12 14 ar 18 12 15 1 19 12 19 ar 20 14 16 1 21 14 21 ar 22 17 20 ar 23 17 23 1 24 18 22 ar 25 19 25 ar 26 20 22 ar 27 21 24 ar 28 24 25 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE N-methyl-valyl-amiclenomycin 22 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 1.8450 0.0000 O.2 1 <1> 0.0000 2 C 3.7320 1.3450 0.0000 C.2 1 <1> 0.0000 3 C 4.5980 1.8450 0.0000 C.3 1 <1> 0.0000 4 C 4.5980 2.8450 0.0000 C.3 1 <1> 0.0000 5 C 5.4640 3.3450 0.0000 C.3 1 <1> 0.0000 6 C 5.4640 4.3450 0.0000 C.2 1 <1> 0.0000 7 O 4.5980 4.8450 0.0000 O.2 1 <1> 0.0000 8 O 6.3300 4.8450 0.0000 O.3 1 <1> 0.0000 9 C 3.7320 0.3450 0.0000 C.3 1 <1> 0.0000 10 C 3.7320 -0.6550 0.0000 C.3 1 <1> 0.0000 11 C 4.5980 -1.1550 0.0000 C.3 1 <1> 0.0000 12 C 2.8660 -1.1550 0.0000 C.3 1 <1> 0.0000 13 C 2.8660 -2.1550 0.0000 C.3 1 <1> 0.0000 14 C 3.7320 -2.6550 0.0000 C.2 1 <1> 0.0000 15 C 3.7320 -3.6550 0.0000 C.2 1 <1> 0.0000 16 C 2.8660 -4.1550 0.0000 C.3 1 <1> 0.0000 17 C 2.0000 -3.6550 0.0000 C.2 1 <1> 0.0000 18 N 2.8660 -5.1550 0.0000 N.3 1 <1> 0.0000 19 C 2.0000 -2.6550 0.0000 C.2 1 <1> 0.0000 20 N 2.7320 0.3450 0.0000 N.3 1 <1> 0.0000 21 N 4.7320 0.3450 0.0000 N.3 1 <1> 0.0000 22 C 5.2320 1.2110 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 9 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 2 8 6 8 1 9 9 10 1 10 9 20 1 11 9 21 1 12 10 11 1 13 10 12 1 14 12 13 1 15 13 14 1 16 13 19 1 17 14 15 2 18 15 16 1 19 16 17 1 20 16 18 1 21 17 19 2 22 21 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 49777786 24 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5980 3.5950 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 3.0950 0.0000 C.3 1 <1> 0.0000 3 C 6.3300 3.5950 0.0000 C.3 1 <1> 0.0000 4 C 6.3300 4.5950 0.0000 C.2 1 <1> 0.0000 5 O 5.4640 5.0950 0.0000 O.2 1 <1> 0.0000 6 O 7.1960 5.0950 0.0000 O.3 1 <1> 0.0000 7 C 7.1960 3.0950 0.0000 C.3 1 <1> 0.0000 8 C 5.4640 2.0950 0.0000 C.3 1 <1> 0.0000 9 C 6.3300 1.5950 0.0000 C.3 1 <1> 0.0000 10 C 4.5980 1.5950 0.0000 C.3 1 <1> 0.0000 11 C 4.5980 0.5950 0.0000 C.3 1 <1> 0.0000 12 C 5.4640 0.0950 0.0000 C.3 1 <1> 0.0000 13 C 3.7320 0.0950 0.0000 C.3 1 <1> 0.0000 14 C 3.7320 -0.9050 0.0000 C.3 1 <1> 0.0000 15 C 2.8660 -1.4050 0.0000 C.2 1 <1> 0.0000 16 C 2.8660 -2.4050 0.0000 C.ar 1 <1> 0.0000 17 C 2.0000 -2.9050 0.0000 C.ar 1 <1> 0.0000 18 C 2.0000 -3.9050 0.0000 C.ar 1 <1> 0.0000 19 C 2.8660 -4.4050 0.0000 C.ar 1 <1> 0.0000 20 C 3.7320 -3.9050 0.0000 C.ar 1 <1> 0.0000 21 N 2.8660 -5.4050 0.0000 N.pl3 1 <1> 0.0000 22 C 3.7320 -2.9050 0.0000 C.ar 1 <1> 0.0000 23 O 2.0000 -0.9050 0.0000 O.2 1 <1> 0.0000 24 O 2.8660 0.5950 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 8 1 4 3 4 1 5 3 7 1 6 4 5 2 7 4 6 1 8 8 9 1 9 8 10 1 10 10 11 1 11 11 12 1 12 11 13 1 13 13 14 1 14 13 24 1 15 14 15 1 16 15 16 1 17 15 23 2 18 16 17 ar 19 16 22 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 19 21 1 24 20 22 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Altenusin 21 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.8670 -2.6550 0.0000 O.3 1 <1> 0.0000 2 O 3.4030 -2.6550 0.0000 O.3 1 <1> 0.0000 3 O 3.4030 2.3450 0.0000 O.3 1 <1> 0.0000 4 O 5.1350 3.3450 0.0000 O.3 1 <1> 0.0000 5 O 2.5370 -1.1550 0.0000 O.3 1 <1> 0.0000 6 O 3.4030 0.3450 0.0000 O.2 1 <1> 0.0000 7 C 5.1350 0.3450 0.0000 C.ar 1 <1> 0.0000 8 C 5.1350 -0.6550 0.0000 C.ar 1 <1> 0.0000 9 C 6.0010 0.8450 0.0000 C.ar 1 <1> 0.0000 10 C 4.2690 -1.1550 0.0000 C.ar 1 <1> 0.0000 11 C 6.0010 -1.1550 0.0000 C.ar 1 <1> 0.0000 12 C 4.2690 0.8450 0.0000 C.ar 1 <1> 0.0000 13 C 6.0010 1.8450 0.0000 C.ar 1 <1> 0.0000 14 C 4.2690 -2.1550 0.0000 C.ar 1 <1> 0.0000 15 C 6.0010 -2.1550 0.0000 C.ar 1 <1> 0.0000 16 C 4.2690 1.8450 0.0000 C.ar 1 <1> 0.0000 17 C 6.8670 0.3450 0.0000 C.3 1 <1> 0.0000 18 C 5.1350 2.3450 0.0000 C.ar 1 <1> 0.0000 19 C 5.1350 -2.6550 0.0000 C.ar 1 <1> 0.0000 20 C 3.4030 -0.6550 0.0000 C.2 1 <1> 0.0000 21 C 6.8670 -3.6550 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 15 1 2 1 21 1 3 2 14 1 4 3 16 1 5 4 18 1 6 5 20 1 7 6 20 2 8 7 8 1 9 7 9 ar 10 7 12 ar 11 8 10 ar 12 8 11 ar 13 9 13 ar 14 9 17 1 15 10 14 ar 16 10 20 1 17 11 15 ar 18 12 16 ar 19 13 18 ar 20 14 19 ar 21 15 19 ar 22 16 18 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE e-492 27 27 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 18 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 19 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 20 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 21 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 22 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 23 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 24 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 25 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 26 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 27 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 27 1 4 3 4 1 5 3 24 1 6 3 25 1 7 4 5 1 8 5 6 2 9 5 8 1 10 6 7 1 11 6 25 1 12 8 9 1 13 9 10 1 14 9 23 1 15 10 11 1 16 11 12 1 17 12 13 2 18 13 14 1 19 14 15 2 20 15 16 1 21 16 17 1 22 16 22 1 23 17 18 1 24 17 21 1 25 18 19 2 26 18 20 1 27 25 26 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 10-demethoxycarbonylaklavinone 26 29 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 14 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 18 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 19 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 20 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 21 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 22 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 23 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 24 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 25 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 26 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 25 1 5 3 26 1 6 4 5 1 7 5 6 1 8 5 24 1 9 6 7 ar 10 6 22 ar 11 7 8 ar 12 7 26 1 13 8 9 ar 14 9 10 1 15 9 21 ar 16 10 11 1 17 10 20 2 18 11 12 ar 19 11 19 ar 20 12 13 1 21 12 15 ar 22 13 14 2 23 13 21 1 24 15 16 ar 25 15 18 1 26 16 17 ar 27 17 19 ar 28 21 22 ar 29 22 23 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE fluostatin e 25 28 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 13 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 15 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 18 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 19 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 20 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 21 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 22 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 23 CL 0.0000 0.0000 0.0000 Cl 1 <1> 0.0000 24 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 25 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 23 1 4 2 24 1 5 3 4 1 6 3 22 1 7 4 5 1 8 4 21 1 9 5 6 ar 10 5 20 ar 11 6 7 1 12 6 16 ar 13 7 8 1 14 7 15 2 15 8 9 ar 16 8 14 ar 17 9 10 ar 18 9 16 1 19 10 11 ar 20 10 13 1 21 11 12 ar 22 12 14 ar 23 16 17 ar 24 17 18 ar 25 17 19 1 26 18 20 ar 27 20 24 1 28 24 25 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE aranciamycin h 25 28 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 13 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 17 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 18 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 19 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 20 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 21 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 22 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 23 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 24 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 25 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 24 1 4 2 25 1 5 3 4 1 6 4 5 1 7 5 6 ar 8 5 22 ar 9 6 7 ar 10 6 25 1 11 7 8 ar 12 8 9 1 13 8 21 ar 14 9 10 1 15 9 20 2 16 10 11 ar 17 10 18 ar 18 11 12 1 19 11 14 ar 20 12 13 2 21 12 21 1 22 14 15 ar 23 14 17 1 24 15 16 ar 25 16 18 ar 26 18 19 1 27 21 22 ar 28 22 23 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Bestatin 22 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 0.6900 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 0.1900 0.0000 C.3 1 <1> 0.0000 3 C 4.5980 0.6900 0.0000 C.2 1 <1> 0.0000 4 N 4.5980 1.6900 0.0000 N.am 1 <1> 0.0000 5 C 5.4640 2.1900 0.0000 C.3 1 <1> 0.0000 6 C 5.4640 3.1900 0.0000 C.2 1 <1> 0.0000 7 O 4.5980 3.6900 0.0000 O.2 1 <1> 0.0000 8 O 6.3300 3.6900 0.0000 O.3 1 <1> 0.0000 9 C 6.3300 1.6900 0.0000 C.3 1 <1> 0.0000 10 C 7.1960 2.1900 0.0000 C.3 1 <1> 0.0000 11 C 7.1960 3.1900 0.0000 C.3 1 <1> 0.0000 12 C 8.0620 1.6900 0.0000 C.3 1 <1> 0.0000 13 O 5.4640 0.1900 0.0000 O.2 1 <1> 0.0000 14 C 3.7320 -0.8100 0.0000 C.3 1 <1> 0.0000 15 C 2.8660 -1.3100 0.0000 C.3 1 <1> 0.0000 16 C 2.8660 -2.3100 0.0000 C.ar 1 <1> 0.0000 17 C 2.0000 -2.8100 0.0000 C.ar 1 <1> 0.0000 18 C 2.0000 -3.8100 0.0000 C.ar 1 <1> 0.0000 19 C 2.8660 -4.3100 0.0000 C.ar 1 <1> 0.0000 20 C 3.7320 -3.8100 0.0000 C.ar 1 <1> 0.0000 21 C 3.7320 -2.8100 0.0000 C.ar 1 <1> 0.0000 22 N 4.5980 -1.3100 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 14 1 4 3 4 am 5 3 13 2 6 4 5 1 7 5 6 1 8 5 9 1 9 6 7 2 10 6 8 1 11 9 10 1 12 10 11 1 13 10 12 1 14 14 15 1 15 14 22 1 16 15 16 1 17 16 17 ar 18 16 21 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Fluostatin B 24 27 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.9250 -2.6850 0.0000 O.3 1 <1> 0.0000 2 C 7.6200 -1.7330 0.0000 C.3 1 <1> 0.0000 3 C 8.3170 -0.9590 0.0000 C.3 1 <1> 0.0000 4 C 9.2960 -1.1630 0.0000 C.3 1 <1> 0.0000 5 C 7.9880 0.0290 0.0000 C.2 1 <1> 0.0000 6 C 6.9650 0.2300 0.0000 C.ar 1 <1> 0.0000 7 C 6.6560 1.1810 0.0000 C.ar 1 <1> 0.0000 8 C 5.6780 1.3890 0.0000 C.ar 1 <1> 0.0000 9 C 5.0090 0.6460 0.0000 C.ar 1 <1> 0.0000 10 C 4.0150 0.6430 0.0000 C.ar 1 <1> 0.0000 11 C 3.3330 1.4230 0.0000 C.ar 1 <1> 0.0000 12 C 2.3190 1.2140 0.0000 C.ar 1 <1> 0.0000 13 C 2.0000 0.2290 0.0000 C.ar 1 <1> 0.0000 14 C 2.6990 -0.5340 0.0000 C.ar 1 <1> 0.0000 15 O 3.6530 2.3710 0.0000 O.3 1 <1> 0.0000 16 C 3.7090 -0.3020 0.0000 C.ar 1 <1> 0.0000 17 C 4.5120 -0.8870 0.0000 C.2 1 <1> 0.0000 18 O 4.5110 -1.8870 0.0000 O.2 1 <1> 0.0000 19 C 5.3180 -0.3050 0.0000 C.ar 1 <1> 0.0000 20 O 5.3690 2.3400 0.0000 O.3 1 <1> 0.0000 21 C 6.2960 -0.5130 0.0000 C.ar 1 <1> 0.0000 22 O 8.6480 0.7800 0.0000 O.2 1 <1> 0.0000 23 C 6.6030 -1.5080 0.0000 C.3 1 <1> 0.0000 24 O 5.9250 -2.2440 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 23 1 4 3 4 1 5 3 5 1 6 5 6 1 7 5 22 2 8 6 7 ar 9 6 21 ar 10 7 8 ar 11 8 9 ar 12 8 20 1 13 9 10 1 14 9 19 ar 15 10 11 ar 16 10 16 ar 17 11 12 ar 18 11 15 1 19 12 13 ar 20 13 14 ar 21 14 16 ar 22 16 17 1 23 17 18 2 24 17 19 1 25 19 21 ar 26 21 23 1 27 23 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Piperazinedione 593A 22 24 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 0.0000 0.4750 0.0000 Cl 1 <1> 0.0000 2 C 0.8660 0.9750 0.0000 C.3 1 <1> 0.0000 3 C 1.7320 0.4750 0.0000 C.3 1 <1> 0.0000 4 N 2.5980 0.9750 0.0000 N.3 1 <1> 0.0000 5 C 2.5980 1.9750 0.0000 C.3 1 <1> 0.0000 6 C 1.7320 2.4750 0.0000 C.3 1 <1> 0.0000 7 C 3.4640 2.4750 0.0000 C.3 1 <1> 0.0000 8 C 3.4640 3.4750 0.0000 C.2 1 <1> 0.0000 9 N 4.3300 3.9750 0.0000 N.am 1 <1> 0.0000 10 C 5.1960 3.4750 0.0000 C.3 1 <1> 0.0000 11 C 5.1960 2.4750 0.0000 C.2 1 <1> 0.0000 12 O 6.0620 1.9750 0.0000 O.2 1 <1> 0.0000 13 C 6.0620 3.9750 0.0000 C.3 1 <1> 0.0000 14 C 6.9280 3.4750 0.0000 C.3 1 <1> 0.0000 15 C 7.7940 3.9750 0.0000 C.3 1 <1> 0.0000 16 C 7.7940 4.9750 0.0000 C.3 1 <1> 0.0000 17 C 6.9280 5.4750 0.0000 C.3 1 <1> 0.0000 18 CL 8.6600 5.4750 0.0000 Cl 1 <1> 0.0000 19 N 6.0620 4.9750 0.0000 N.3 1 <1> 0.0000 20 O 2.5980 3.9750 0.0000 O.2 1 <1> 0.0000 21 N 4.3300 1.9750 0.0000 N.am 1 <1> 0.0000 22 C 0.8660 1.9750 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 22 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 1 8 6 22 1 9 7 8 1 10 7 21 1 11 8 9 am 12 8 20 2 13 9 10 1 14 10 11 1 15 10 13 1 16 11 12 2 17 11 21 am 18 13 14 1 19 13 19 1 20 14 15 1 21 15 16 1 22 16 17 1 23 16 18 1 24 17 19 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-Methylarginine 13 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.5420 -1.4400 0.0000 O.3 1 <1> 0.0000 2 C 7.6760 -0.9400 0.0000 C.2 1 <1> 0.0000 3 C 6.8100 -1.4400 0.0000 C.3 1 <1> 0.0000 4 C 7.3100 -2.3060 0.0000 C.3 1 <1> 0.0000 5 C 6.3100 -0.5740 0.0000 C.3 1 <1> 0.0000 6 C 5.3100 -0.5740 0.0000 C.3 1 <1> 0.0000 7 C 4.8100 0.2920 0.0000 C.3 1 <1> 0.0000 8 N 3.8100 0.2920 0.0000 N.2 1 <1> 0.0000 9 C 3.3100 1.1580 0.0000 C.2 1 <1> 0.0000 10 N 3.8100 2.0240 0.0000 N.pl3 1 <1> 0.0000 11 N 2.3100 1.1580 0.0000 N.pl3 1 <1> 0.0000 12 N 5.9440 -1.9400 0.0000 N.3 1 <1> 0.0000 13 O 7.6760 0.0600 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 13 2 4 3 4 1 5 3 5 1 6 3 12 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 2 11 9 10 1 12 9 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Methylspinazarin 17 18 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 -2.0000 0.0000 O.3 1 <1> 0.0000 2 C 4.2690 -1.0000 0.0000 C.ar 1 <1> 0.0000 3 C 3.4030 -0.5000 0.0000 C.ar 1 <1> 0.0000 4 C 3.4030 0.5000 0.0000 C.ar 1 <1> 0.0000 5 C 4.2690 1.0000 0.0000 C.ar 1 <1> 0.0000 6 C 5.1350 0.5000 0.0000 C.ar 1 <1> 0.0000 7 C 6.0290 1.0350 0.0000 C.2 1 <1> 0.0000 8 C 6.9350 0.5210 0.0000 C.2 1 <1> 0.0000 9 C 6.9350 -0.5210 0.0000 C.2 1 <1> 0.0000 10 C 7.7990 -1.0240 0.0000 C.3 1 <1> 0.0000 11 C 6.0290 -1.0350 0.0000 C.2 1 <1> 0.0000 12 O 6.0170 -2.0350 0.0000 O.2 1 <1> 0.0000 13 O 6.0170 2.0350 0.0000 O.2 1 <1> 0.0000 14 O 4.2690 2.0000 0.0000 O.3 1 <1> 0.0000 15 O 2.5370 1.0000 0.0000 O.3 1 <1> 0.0000 16 O 2.5370 -1.0000 0.0000 O.3 1 <1> 0.0000 17 C 5.1350 -0.5000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 17 ar 4 3 4 ar 5 3 16 1 6 4 5 ar 7 4 15 1 8 5 6 ar 9 5 14 1 10 6 7 1 11 6 17 ar 12 7 8 1 13 7 13 2 14 8 9 2 15 9 10 1 16 9 11 1 17 11 12 2 18 11 17 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NSC311324 16 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0010 -1.3450 0.0000 O.3 1 <1> 0.0000 2 C 6.0010 -0.3450 0.0000 C.3 1 <1> 0.0000 3 C 6.8670 0.1550 0.0000 C.ar 1 <1> 0.0000 4 C 6.8670 1.1550 0.0000 C.ar 1 <1> 0.0000 5 C 7.7330 1.6550 0.0000 C.ar 1 <1> 0.0000 6 C 8.5990 1.1550 0.0000 C.ar 1 <1> 0.0000 7 C 8.5990 0.1550 0.0000 C.ar 1 <1> 0.0000 8 O 9.4650 1.6550 0.0000 O.3 1 <1> 0.0000 9 N 7.7330 -0.3450 0.0000 N.ar 1 <1> 0.0000 10 C 5.1350 0.1550 0.0000 C.3 1 <1> 0.0000 11 C 5.1350 1.1550 0.0000 C.3 1 <1> 0.0000 12 C 4.2690 -0.3450 0.0000 C.3 1 <1> 0.0000 13 C 3.4030 0.1550 0.0000 C.2 1 <1> 0.0000 14 O 3.4030 1.1550 0.0000 O.2 1 <1> 0.0000 15 O 2.5370 -0.3450 0.0000 O.3 1 <1> 0.0000 16 N 4.2690 -1.3450 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 10 1 4 3 4 ar 5 3 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 10 7 9 ar 11 10 11 1 12 10 12 1 13 12 13 1 14 12 16 1 15 13 14 2 16 13 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Rubradirin B 12 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.3000 10.2400 0.0000 O.3 1 <1> 0.0000 2 C 4.4340 10.7400 0.0000 C.2 1 <1> 0.0000 3 C 3.5680 10.2400 0.0000 C.3 1 <1> 0.0000 4 C 3.5680 9.2400 0.0000 C.3 1 <1> 0.0000 5 C 2.7020 8.7400 0.0000 C.3 1 <1> 0.0000 6 C 2.7020 7.7400 0.0000 C.3 1 <1> 0.0000 7 N 1.8360 7.2400 0.0000 N.2 1 <1> 0.0000 8 C 1.8360 6.2400 0.0000 C.2 1 <1> 0.0000 9 N 2.7020 5.7400 0.0000 N.pl3 1 <1> 0.0000 10 N 0.9700 5.7400 0.0000 N.pl3 1 <1> 0.0000 11 N 2.7020 10.7400 0.0000 N.3 1 <1> 0.0000 12 O 4.4340 11.7400 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 12 2 4 3 4 1 5 3 11 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 2 10 8 9 1 11 8 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 4,5-Dihydroxyisophthalic acid 14 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.5950 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 0.0950 0.0000 C.ar 1 <1> 0.0000 3 C 3.4030 -0.9050 0.0000 C.ar 1 <1> 0.0000 4 C 4.2690 -1.4050 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 -0.9050 0.0000 C.ar 1 <1> 0.0000 6 C 6.0010 -1.4050 0.0000 C.2 1 <1> 0.0000 7 O 6.8670 -0.9050 0.0000 O.2 1 <1> 0.0000 8 O 6.0010 -2.4050 0.0000 O.3 1 <1> 0.0000 9 C 5.1350 0.0950 0.0000 C.ar 1 <1> 0.0000 10 O 2.5370 -1.4050 0.0000 O.3 1 <1> 0.0000 11 C 4.2690 0.5950 0.0000 C.ar 1 <1> 0.0000 12 C 4.2690 1.5950 0.0000 C.2 1 <1> 0.0000 13 O 3.4030 2.0950 0.0000 O.2 1 <1> 0.0000 14 O 5.1350 2.0950 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 ar 5 3 10 1 6 4 5 ar 7 5 6 1 8 5 9 ar 9 6 7 2 10 6 8 1 11 9 11 ar 12 11 12 1 13 12 13 2 14 12 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE LL-2,6-diaminopimelate 13 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 -2.6900 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -2.1900 0.0000 C.2 1 <1> 0.0000 3 C 3.4030 -1.1900 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 -0.6900 0.0000 C.3 1 <1> 0.0000 5 C 4.2690 0.3100 0.0000 C.3 1 <1> 0.0000 6 C 5.1350 0.8100 0.0000 C.3 1 <1> 0.0000 7 C 5.1350 1.8100 0.0000 C.3 1 <1> 0.0000 8 C 6.0010 2.3100 0.0000 C.2 1 <1> 0.0000 9 O 6.0010 3.3100 0.0000 O.2 1 <1> 0.0000 10 O 6.8670 1.8100 0.0000 O.3 1 <1> 0.0000 11 N 4.2690 2.3100 0.0000 N.3 1 <1> 0.0000 12 N 2.5370 -0.6900 0.0000 N.3 1 <1> 0.0000 13 O 4.2690 -2.6900 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 13 2 4 3 4 1 5 3 12 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 11 1 11 8 9 2 12 8 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CHEMBL492618 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 9.0600 0.8490 0.0000 O.3 1 <1> 0.0000 2 C 8.1960 0.3450 0.0000 C.3 1 <1> 0.0000 3 C 7.2900 0.8590 0.0000 C.3 1 <1> 0.0000 4 C 6.3960 0.3250 0.0000 C.2 1 <1> 0.0000 5 C 5.5300 0.8250 0.0000 C.2 1 <1> 0.0000 6 C 4.6640 0.3250 0.0000 C.ar 1 <1> 0.0000 7 C 3.7700 0.8590 0.0000 C.ar 1 <1> 0.0000 8 C 2.8640 0.3450 0.0000 C.ar 1 <1> 0.0000 9 C 2.8640 -0.6960 0.0000 C.ar 1 <1> 0.0000 10 C 2.0000 -1.2000 0.0000 C.3 1 <1> 0.0000 11 C 3.7700 -1.2100 0.0000 C.ar 1 <1> 0.0000 12 O 3.7820 1.8590 0.0000 O.3 1 <1> 0.0000 13 C 4.6640 -0.6750 0.0000 C.ar 1 <1> 0.0000 14 C 5.5300 -1.1750 0.0000 C.2 1 <1> 0.0000 15 O 5.5300 -2.1750 0.0000 O.2 1 <1> 0.0000 16 O 5.5300 1.8250 0.0000 O.2 1 <1> 0.0000 17 C 6.3960 -0.6750 0.0000 C.2 1 <1> 0.0000 18 C 7.2900 -1.2100 0.0000 C.3 1 <1> 0.0000 19 O 7.2780 1.8590 0.0000 O.3 1 <1> 0.0000 20 C 8.1960 -0.6960 0.0000 C.3 1 <1> 0.0000 21 O 9.0600 -1.2000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 20 1 4 3 4 1 5 3 19 1 6 4 5 1 7 4 17 2 8 5 6 1 9 5 16 2 10 6 7 ar 11 6 13 ar 12 7 8 ar 13 7 12 1 14 8 9 ar 15 9 10 1 16 9 11 ar 17 11 13 ar 18 13 14 1 19 14 15 2 20 14 17 1 21 17 18 1 22 18 20 1 23 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE AcDMPT 13 12 1 0 0 SMALL NO_CHARGES @ATOM 1 P 2.8660 0.6900 0.0000 P.3 1 <1> 0.0000 2 C 3.7320 0.1900 0.0000 C.3 1 <1> 0.0000 3 C 4.5980 0.6900 0.0000 C.3 1 <1> 0.0000 4 C 5.4640 0.1900 0.0000 C.3 1 <1> 0.0000 5 C 5.4640 -0.8100 0.0000 C.2 1 <1> 0.0000 6 O 6.3300 -1.3100 0.0000 O.2 1 <1> 0.0000 7 O 4.5980 -1.3100 0.0000 O.3 1 <1> 0.0000 8 N 6.3300 0.6900 0.0000 N.am 1 <1> 0.0000 9 C 7.1960 0.1900 0.0000 C.2 1 <1> 0.0000 10 C 8.0620 0.6900 0.0000 C.3 1 <1> 0.0000 11 O 7.1960 -0.8100 0.0000 O.2 1 <1> 0.0000 12 O 2.3660 -0.1760 0.0000 O.2 1 <1> 0.0000 13 O 2.0000 1.1900 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 12 2 3 1 13 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 8 1 8 5 6 2 9 5 7 1 10 8 9 am 11 9 10 1 12 9 11 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE pantothenic acid 15 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 1.0950 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 0.0950 0.0000 C.3 1 <1> 0.0000 3 C 6.0010 -0.4050 0.0000 C.2 1 <1> 0.0000 4 N 6.8670 0.0950 0.0000 N.am 1 <1> 0.0000 5 C 7.7330 -0.4050 0.0000 C.3 1 <1> 0.0000 6 C 8.5990 0.0950 0.0000 C.3 1 <1> 0.0000 7 C 9.4650 -0.4050 0.0000 C.2 1 <1> 0.0000 8 O 9.4650 -1.4050 0.0000 O.2 1 <1> 0.0000 9 O 10.3310 0.0950 0.0000 O.3 1 <1> 0.0000 10 O 6.0010 -1.4050 0.0000 O.2 1 <1> 0.0000 11 C 4.2690 -0.4050 0.0000 C.3 1 <1> 0.0000 12 C 4.7690 -1.2710 0.0000 C.3 1 <1> 0.0000 13 C 3.7690 0.4610 0.0000 C.3 1 <1> 0.0000 14 C 3.4030 -0.9050 0.0000 C.3 1 <1> 0.0000 15 O 2.5370 -0.4050 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 11 1 4 3 4 am 5 3 10 2 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 2 10 7 9 1 11 11 12 1 12 11 13 1 13 11 14 1 14 14 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE musacin a 17 16 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 9 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 13 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 14 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 15 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 16 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 17 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 4 17 1 6 5 6 1 7 5 16 1 8 6 7 2 9 7 8 1 10 8 9 1 11 8 15 2 12 9 10 1 13 10 11 1 14 11 12 1 15 11 14 1 16 12 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Methylglucose 13 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5980 -1.1550 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 -1.6550 0.0000 C.3 1 <1> 0.0000 3 C 4.5980 -0.1550 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 0.3450 0.0000 C.3 1 <1> 0.0000 5 C 2.8660 -0.1550 0.0000 C.2 1 <1> 0.0000 6 O 2.0000 0.3450 0.0000 O.2 1 <1> 0.0000 7 O 3.7320 1.3450 0.0000 O.3 1 <1> 0.0000 8 C 5.4640 0.3450 0.0000 C.3 1 <1> 0.0000 9 C 6.3300 -0.1550 0.0000 C.3 1 <1> 0.0000 10 C 7.1960 0.3450 0.0000 C.3 1 <1> 0.0000 11 O 8.0620 -0.1550 0.0000 O.3 1 <1> 0.0000 12 O 6.3300 -1.1550 0.0000 O.3 1 <1> 0.0000 13 O 5.4640 1.3450 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 8 1 5 4 5 1 6 4 7 1 7 5 6 2 8 8 9 1 9 8 13 1 10 9 10 1 11 9 12 1 12 10 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE holyrine A 33 39 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6820 -1.7050 0.0000 O.3 1 <1> 0.0000 2 C 3.7030 -1.4990 0.0000 C.3 1 <1> 0.0000 3 C 3.0350 -2.2430 0.0000 C.3 1 <1> 0.0000 4 C 3.3930 -0.5480 0.0000 C.3 1 <1> 0.0000 5 C 4.0600 0.1960 0.0000 C.3 1 <1> 0.0000 6 C 5.0390 -0.0100 0.0000 C.3 1 <1> 0.0000 7 N 3.7500 1.1460 0.0000 N.3 1 <1> 0.0000 8 O 2.4140 -0.3420 0.0000 O.3 1 <1> 0.0000 9 C 5.3500 -0.9610 0.0000 C.3 1 <1> 0.0000 10 N 6.3280 -1.1670 0.0000 N.pl3 1 <1> 0.0000 11 C 6.7330 -2.0750 0.0000 C.ar 1 <1> 0.0000 12 C 6.2970 -3.0140 0.0000 C.ar 1 <1> 0.0000 13 C 6.8980 -3.8570 0.0000 C.ar 1 <1> 0.0000 14 C 7.9280 -3.7490 0.0000 C.ar 1 <1> 0.0000 15 C 8.3430 -2.8010 0.0000 C.ar 1 <1> 0.0000 16 C 7.7220 -1.9720 0.0000 C.ar 1 <1> 0.0000 17 C 7.9310 -1.0000 0.0000 C.ar 1 <1> 0.0000 18 C 8.7970 -0.5000 0.0000 C.ar 1 <1> 0.0000 19 C 9.7430 -0.8050 0.0000 C.2 1 <1> 0.0000 20 N 10.3270 0.0000 0.0000 N.am 1 <1> 0.0000 21 C 9.7430 0.8050 0.0000 C.3 1 <1> 0.0000 22 O 10.0540 -1.7550 0.0000 O.2 1 <1> 0.0000 23 C 8.7970 0.5000 0.0000 C.ar 1 <1> 0.0000 24 C 7.9310 1.0000 0.0000 C.ar 1 <1> 0.0000 25 C 7.7220 1.9720 0.0000 C.ar 1 <1> 0.0000 26 C 8.3430 2.8010 0.0000 C.ar 1 <1> 0.0000 27 C 7.9280 3.7490 0.0000 C.ar 1 <1> 0.0000 28 C 6.8980 3.8570 0.0000 C.ar 1 <1> 0.0000 29 C 6.2970 3.0140 0.0000 C.ar 1 <1> 0.0000 30 C 6.7330 2.0750 0.0000 C.ar 1 <1> 0.0000 31 N 6.3280 1.1670 0.0000 N.pl3 1 <1> 0.0000 32 C 7.0650 0.5000 0.0000 C.ar 1 <1> 0.0000 33 C 7.0650 -0.5000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 8 1 7 5 6 1 8 5 7 1 9 6 9 1 10 9 10 1 11 10 11 1 12 10 33 1 13 11 12 ar 14 11 16 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 1 20 17 18 ar 21 17 33 ar 22 18 19 1 23 18 23 ar 24 19 20 am 25 19 22 2 26 20 21 1 27 21 23 1 28 23 24 ar 29 24 25 1 30 24 32 ar 31 25 26 ar 32 25 30 ar 33 26 27 ar 34 27 28 ar 35 28 29 ar 36 29 30 ar 37 30 31 1 38 31 32 1 39 32 33 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 8-Cthif 22 24 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 8.0780 2.5770 0.0000 Cl 1 <1> 0.0000 2 C 8.0900 1.5770 0.0000 C.ar 1 <1> 0.0000 3 C 8.9960 1.0640 0.0000 C.ar 1 <1> 0.0000 4 C 8.9960 0.0220 0.0000 C.ar 1 <1> 0.0000 5 C 8.0900 -0.4920 0.0000 C.ar 1 <1> 0.0000 6 C 7.1960 0.0430 0.0000 C.ar 1 <1> 0.0000 7 C 6.3300 -0.4570 0.0000 C.2 1 <1> 0.0000 8 C 5.4640 0.0430 0.0000 C.2 1 <1> 0.0000 9 C 5.4640 1.0430 0.0000 C.2 1 <1> 0.0000 10 O 6.3300 1.5430 0.0000 O.3 1 <1> 0.0000 11 C 4.5980 -0.4570 0.0000 C.ar 1 <1> 0.0000 12 C 4.5980 -1.4570 0.0000 C.ar 1 <1> 0.0000 13 C 3.7320 -1.9570 0.0000 C.ar 1 <1> 0.0000 14 C 2.8660 -1.4570 0.0000 C.ar 1 <1> 0.0000 15 C 2.8660 -0.4570 0.0000 C.ar 1 <1> 0.0000 16 O 2.0000 0.0430 0.0000 O.3 1 <1> 0.0000 17 O 2.0000 -1.9570 0.0000 O.3 1 <1> 0.0000 18 C 3.7320 0.0430 0.0000 C.ar 1 <1> 0.0000 19 O 6.3300 -1.4570 0.0000 O.2 1 <1> 0.0000 20 O 8.0780 -1.4920 0.0000 O.3 1 <1> 0.0000 21 O 9.8600 1.5670 0.0000 O.3 1 <1> 0.0000 22 C 7.1960 1.0430 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 22 ar 4 3 4 ar 5 3 21 1 6 4 5 ar 7 5 6 ar 8 5 20 1 9 6 7 1 10 6 22 ar 11 7 8 1 12 7 19 2 13 8 9 2 14 8 11 1 15 9 10 1 16 10 22 1 17 11 12 ar 18 11 18 ar 19 12 13 ar 20 13 14 ar 21 14 15 ar 22 14 17 1 23 15 16 1 24 15 18 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Orobol 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3300 1.7380 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 1.2380 0.0000 C.2 1 <1> 0.0000 3 C 5.4640 0.2380 0.0000 C.2 1 <1> 0.0000 4 C 4.5980 -0.2620 0.0000 C.ar 1 <1> 0.0000 5 C 4.5980 -1.2620 0.0000 C.ar 1 <1> 0.0000 6 C 3.7320 -1.7620 0.0000 C.ar 1 <1> 0.0000 7 C 2.8660 -1.2620 0.0000 C.ar 1 <1> 0.0000 8 C 2.8660 -0.2620 0.0000 C.ar 1 <1> 0.0000 9 O 2.0000 0.2380 0.0000 O.3 1 <1> 0.0000 10 O 2.0000 -1.7620 0.0000 O.3 1 <1> 0.0000 11 C 3.7320 0.2380 0.0000 C.ar 1 <1> 0.0000 12 C 6.3300 -0.2620 0.0000 C.2 1 <1> 0.0000 13 C 7.1960 0.2380 0.0000 C.ar 1 <1> 0.0000 14 C 8.0900 -0.2970 0.0000 C.ar 1 <1> 0.0000 15 C 8.9960 0.2170 0.0000 C.ar 1 <1> 0.0000 16 C 8.9960 1.2590 0.0000 C.ar 1 <1> 0.0000 17 C 8.0900 1.7730 0.0000 C.ar 1 <1> 0.0000 18 O 9.8600 1.7620 0.0000 O.3 1 <1> 0.0000 19 O 8.0780 -1.2970 0.0000 O.3 1 <1> 0.0000 20 O 6.3300 -1.2620 0.0000 O.2 1 <1> 0.0000 21 C 7.1960 1.2380 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 21 1 3 2 3 2 4 3 4 1 5 3 12 1 6 4 5 ar 7 4 11 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 10 1 12 8 9 1 13 8 11 ar 14 12 13 1 15 12 20 2 16 13 14 ar 17 13 21 ar 18 14 15 ar 19 14 19 1 20 15 16 ar 21 16 17 ar 22 16 18 1 23 17 21 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Aureoverticillactam 33 33 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 1.4050 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 0.9050 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 1.4050 0.0000 C.3 1 <1> 0.0000 4 C 5.1350 0.9050 0.0000 C.2 1 <1> 0.0000 5 C 6.0010 1.4050 0.0000 C.2 1 <1> 0.0000 6 C 6.8670 0.9050 0.0000 C.2 1 <1> 0.0000 7 C 7.7330 1.4050 0.0000 C.2 1 <1> 0.0000 8 C 8.5990 0.9050 0.0000 C.2 1 <1> 0.0000 9 C 9.4650 1.4050 0.0000 C.2 1 <1> 0.0000 10 C 10.3310 0.9050 0.0000 C.2 1 <1> 0.0000 11 N 10.3310 -0.0950 0.0000 N.am 1 <1> 0.0000 12 C 11.1970 -0.5950 0.0000 C.3 1 <1> 0.0000 13 C 11.1970 -1.5950 0.0000 C.3 1 <1> 0.0000 14 C 10.3310 -2.0950 0.0000 C.2 1 <1> 0.0000 15 C 9.4650 -1.5950 0.0000 C.2 1 <1> 0.0000 16 C 8.5990 -2.0950 0.0000 C.2 1 <1> 0.0000 17 C 7.7330 -1.5950 0.0000 C.2 1 <1> 0.0000 18 C 7.7330 -0.5950 0.0000 C.3 1 <1> 0.0000 19 C 6.8670 -2.0950 0.0000 C.2 1 <1> 0.0000 20 C 6.0010 -1.5950 0.0000 C.2 1 <1> 0.0000 21 C 5.1350 -2.0950 0.0000 C.2 1 <1> 0.0000 22 C 4.2690 -1.5950 0.0000 C.2 1 <1> 0.0000 23 C 4.2690 -0.5950 0.0000 C.3 1 <1> 0.0000 24 O 5.2690 -0.5950 0.0000 O.3 1 <1> 0.0000 25 C 12.0630 -0.0950 0.0000 C.3 1 <1> 0.0000 26 C 12.9290 -0.5950 0.0000 C.2 1 <1> 0.0000 27 C 13.7950 -0.0950 0.0000 C.2 1 <1> 0.0000 28 C 14.6610 -0.5950 0.0000 C.3 1 <1> 0.0000 29 C 15.5270 -0.0950 0.0000 C.3 1 <1> 0.0000 30 C 16.3930 -0.5950 0.0000 C.3 1 <1> 0.0000 31 O 11.1970 1.4050 0.0000 O.2 1 <1> 0.0000 32 O 4.2690 2.4050 0.0000 O.3 1 <1> 0.0000 33 C 3.4030 -0.0950 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 33 1 4 3 4 1 5 3 32 1 6 4 5 2 7 5 6 1 8 6 7 2 9 7 8 1 10 8 9 2 11 9 10 1 12 10 11 am 13 10 31 2 14 11 12 1 15 12 13 1 16 12 25 1 17 13 14 1 18 14 15 2 19 15 16 1 20 16 17 2 21 17 18 1 22 17 19 1 23 19 20 2 24 20 21 1 25 21 22 2 26 22 23 1 27 23 24 1 28 23 33 1 29 25 26 1 30 26 27 2 31 27 28 1 32 28 29 1 33 29 30 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Chalconaringenin 20 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0010 -0.9050 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 -1.4050 0.0000 C.ar 1 <1> 0.0000 3 C 5.1350 -2.4050 0.0000 C.ar 1 <1> 0.0000 4 C 4.2690 -2.9050 0.0000 C.ar 1 <1> 0.0000 5 C 3.4030 -2.4050 0.0000 C.ar 1 <1> 0.0000 6 C 3.4030 -1.4050 0.0000 C.ar 1 <1> 0.0000 7 O 2.5370 -0.9050 0.0000 O.3 1 <1> 0.0000 8 O 4.2690 -3.9050 0.0000 O.3 1 <1> 0.0000 9 C 4.2690 -0.9050 0.0000 C.ar 1 <1> 0.0000 10 C 4.2690 0.0950 0.0000 C.2 1 <1> 0.0000 11 C 5.1350 0.5950 0.0000 C.2 1 <1> 0.0000 12 C 5.1350 1.5950 0.0000 C.2 1 <1> 0.0000 13 C 6.0010 2.0950 0.0000 C.ar 1 <1> 0.0000 14 C 6.8670 1.5950 0.0000 C.ar 1 <1> 0.0000 15 C 7.7330 2.0950 0.0000 C.ar 1 <1> 0.0000 16 C 7.7330 3.0950 0.0000 C.ar 1 <1> 0.0000 17 C 6.8670 3.5950 0.0000 C.ar 1 <1> 0.0000 18 O 8.5990 3.5950 0.0000 O.3 1 <1> 0.0000 19 C 6.0010 3.0950 0.0000 C.ar 1 <1> 0.0000 20 O 3.4030 0.5950 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 9 ar 4 3 4 ar 5 4 5 ar 6 4 8 1 7 5 6 ar 8 6 7 1 9 6 9 ar 10 9 10 1 11 10 11 1 12 10 20 2 13 11 12 2 14 12 13 1 15 13 14 ar 16 13 19 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 18 1 21 17 19 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE WS 9761 B 22 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.4340 1.8400 0.0000 O.3 1 <1> 0.0000 2 C 6.9340 0.9740 0.0000 C.3 1 <1> 0.0000 3 C 6.4340 1.8400 0.0000 C.3 1 <1> 0.0000 4 C 6.0680 0.4740 0.0000 C.ar 1 <1> 0.0000 5 C 5.1740 1.0090 0.0000 C.ar 1 <1> 0.0000 6 C 4.2680 0.4950 0.0000 C.ar 1 <1> 0.0000 7 C 4.2680 -0.5470 0.0000 C.ar 1 <1> 0.0000 8 C 3.4040 -1.0500 0.0000 C.3 1 <1> 0.0000 9 O 2.5360 -0.5540 0.0000 O.3 1 <1> 0.0000 10 C 5.1740 -1.0610 0.0000 C.ar 1 <1> 0.0000 11 O 5.1850 -2.0610 0.0000 O.3 1 <1> 0.0000 12 C 6.0680 -0.5260 0.0000 C.ar 1 <1> 0.0000 13 C 6.9340 -1.0260 0.0000 C.2 1 <1> 0.0000 14 C 7.8000 -0.5260 0.0000 C.ar 1 <1> 0.0000 15 C 8.6940 -1.0610 0.0000 C.ar 1 <1> 0.0000 16 C 8.6820 -2.0610 0.0000 C.3 1 <1> 0.0000 17 C 9.6000 -0.5470 0.0000 C.ar 1 <1> 0.0000 18 C 9.6000 0.4950 0.0000 C.ar 1 <1> 0.0000 19 C 8.6940 1.0090 0.0000 C.ar 1 <1> 0.0000 20 O 10.4640 0.9980 0.0000 O.3 1 <1> 0.0000 21 O 6.9340 -2.0260 0.0000 O.2 1 <1> 0.0000 22 C 7.8000 0.4740 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 22 1 5 4 5 ar 6 4 12 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 7 10 ar 11 8 9 1 12 10 11 1 13 10 12 ar 14 12 13 1 15 13 14 1 16 13 21 2 17 14 15 ar 18 14 22 ar 19 15 16 1 20 15 17 ar 21 17 18 ar 22 18 19 ar 23 18 20 1 24 19 22 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Amidinomycin 14 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8380 0.3970 0.0000 O.2 1 <1> 0.0000 2 C 3.7040 -0.1030 0.0000 C.2 1 <1> 0.0000 3 C 3.7040 -1.1030 0.0000 C.3 1 <1> 0.0000 4 C 4.5130 -1.6910 0.0000 C.3 1 <1> 0.0000 5 C 4.2040 -2.6420 0.0000 C.3 1 <1> 0.0000 6 C 3.2040 -2.6420 0.0000 C.3 1 <1> 0.0000 7 N 2.6170 -3.4510 0.0000 N.3 1 <1> 0.0000 8 C 2.8950 -1.6910 0.0000 C.3 1 <1> 0.0000 9 N 4.5700 0.3970 0.0000 N.am 1 <1> 0.0000 10 C 4.5700 1.3970 0.0000 C.3 1 <1> 0.0000 11 C 5.4360 1.8970 0.0000 C.3 1 <1> 0.0000 12 C 5.4360 2.8970 0.0000 C.2 1 <1> 0.0000 13 N 4.5700 3.3970 0.0000 N.2 1 <1> 0.0000 14 N 6.3020 3.3970 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 9 am 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 8 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Bellenamine 12 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0010 0.2500 0.0000 O.2 1 <1> 0.0000 2 C 6.0010 1.2500 0.0000 C.2 1 <1> 0.0000 3 C 5.1350 1.7500 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 1.2500 0.0000 C.3 1 <1> 0.0000 5 C 4.2690 0.2500 0.0000 C.3 1 <1> 0.0000 6 C 3.4030 -0.2500 0.0000 C.3 1 <1> 0.0000 7 C 3.4030 -1.2500 0.0000 C.3 1 <1> 0.0000 8 N 2.5370 -1.7500 0.0000 N.3 1 <1> 0.0000 9 N 3.4030 1.7500 0.0000 N.3 1 <1> 0.0000 10 N 6.8670 1.7500 0.0000 N.am 1 <1> 0.0000 11 C 7.7330 1.2500 0.0000 C.3 1 <1> 0.0000 12 N 8.5990 1.7500 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 10 am 4 3 4 1 5 4 5 1 6 4 9 1 7 5 6 1 8 6 7 1 9 7 8 1 10 10 11 1 11 11 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE levodopa 14 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 -2.1550 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -1.6550 0.0000 C.ar 1 <1> 0.0000 3 C 4.2690 -2.1550 0.0000 C.ar 1 <1> 0.0000 4 C 5.1350 -1.6550 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 -0.6550 0.0000 C.ar 1 <1> 0.0000 6 C 4.2690 -0.1550 0.0000 C.ar 1 <1> 0.0000 7 C 4.2690 0.8450 0.0000 C.3 1 <1> 0.0000 8 C 5.1350 1.3450 0.0000 C.3 1 <1> 0.0000 9 C 5.1350 2.3450 0.0000 C.2 1 <1> 0.0000 10 O 4.2690 2.8450 0.0000 O.2 1 <1> 0.0000 11 O 6.0010 2.8450 0.0000 O.3 1 <1> 0.0000 12 N 6.0010 0.8450 0.0000 N.3 1 <1> 0.0000 13 O 4.2690 -3.1550 0.0000 O.3 1 <1> 0.0000 14 C 3.4030 -0.6550 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 14 ar 4 3 4 ar 5 3 13 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 6 14 ar 10 7 8 1 11 8 9 1 12 8 12 1 13 9 10 2 14 9 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Leucodopachrome 14 15 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.6280 -0.8660 0.0000 O.3 1 <1> 0.0000 2 O 2.0000 -1.0000 0.0000 O.3 1 <1> 0.0000 3 O 2.0000 1.0000 0.0000 O.3 1 <1> 0.0000 4 O 7.6280 0.8660 0.0000 O.2 1 <1> 0.0000 5 N 5.5440 0.8050 0.0000 N.pl3 1 <1> 0.0000 6 C 6.1280 0.0000 0.0000 C.3 1 <1> 0.0000 7 C 5.5440 -0.8050 0.0000 C.3 1 <1> 0.0000 8 C 4.5980 -0.5000 0.0000 C.ar 1 <1> 0.0000 9 C 4.5980 0.5000 0.0000 C.ar 1 <1> 0.0000 10 C 3.7320 -1.0000 0.0000 C.ar 1 <1> 0.0000 11 C 3.7320 1.0000 0.0000 C.ar 1 <1> 0.0000 12 C 7.1280 0.0000 0.0000 C.2 1 <1> 0.0000 13 C 2.8660 -0.5000 0.0000 C.ar 1 <1> 0.0000 14 C 2.8660 0.5000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 12 1 2 2 13 1 3 3 14 1 4 4 12 2 5 5 6 1 6 5 9 1 7 6 7 1 8 6 12 1 9 7 8 1 10 8 9 ar 11 8 10 ar 12 9 11 ar 13 10 13 ar 14 11 14 ar 15 13 14 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE MY 336-a 18 19 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 2.4050 0.0000 O.3 1 <1> 0.0000 2 C 2.5370 1.4050 0.0000 C.3 1 <1> 0.0000 3 C 3.4030 0.9050 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 1.4050 0.0000 C.3 1 <1> 0.0000 5 C 5.1350 0.9050 0.0000 C.ar 1 <1> 0.0000 6 C 6.0290 1.4400 0.0000 C.ar 1 <1> 0.0000 7 C 6.9350 0.9260 0.0000 C.ar 1 <1> 0.0000 8 C 7.7990 1.4290 0.0000 C.3 1 <1> 0.0000 9 C 6.9350 -0.1160 0.0000 C.ar 1 <1> 0.0000 10 C 6.0290 -0.6300 0.0000 C.ar 1 <1> 0.0000 11 O 6.0170 -1.6300 0.0000 O.3 1 <1> 0.0000 12 O 7.7990 -0.6190 0.0000 O.3 1 <1> 0.0000 13 C 8.6670 -0.1220 0.0000 C.3 1 <1> 0.0000 14 C 5.1350 -0.0950 0.0000 C.ar 1 <1> 0.0000 15 C 4.2690 -0.5950 0.0000 C.3 1 <1> 0.0000 16 C 4.2690 -1.5950 0.0000 C.3 1 <1> 0.0000 17 O 3.4030 -2.0950 0.0000 O.3 1 <1> 0.0000 18 N 3.4030 -0.0950 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 18 1 5 4 5 1 6 5 6 ar 7 5 14 ar 8 6 7 ar 9 7 8 1 10 7 9 ar 11 9 10 ar 12 9 12 1 13 10 11 1 14 10 14 ar 15 12 13 1 16 14 15 1 17 15 16 1 18 15 18 1 19 16 17 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 8,10,12-Trihydroxy-2,4-dodecadienoic acid 17 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 9.4650 1.0950 0.0000 O.3 1 <1> 0.0000 2 C 9.4650 0.0950 0.0000 C.3 1 <1> 0.0000 3 C 8.5990 -0.4050 0.0000 C.3 1 <1> 0.0000 4 C 7.7330 0.0950 0.0000 C.3 1 <1> 0.0000 5 C 6.8670 -0.4050 0.0000 C.2 1 <1> 0.0000 6 C 6.0010 0.0950 0.0000 C.2 1 <1> 0.0000 7 C 5.1350 -0.4050 0.0000 C.2 1 <1> 0.0000 8 C 4.2690 0.0950 0.0000 C.2 1 <1> 0.0000 9 C 3.4030 -0.4050 0.0000 C.2 1 <1> 0.0000 10 O 3.4030 -1.4050 0.0000 O.2 1 <1> 0.0000 11 O 2.5370 0.0950 0.0000 O.3 1 <1> 0.0000 12 C 10.3310 -0.4050 0.0000 C.3 1 <1> 0.0000 13 C 11.1970 0.0950 0.0000 C.3 1 <1> 0.0000 14 C 12.0630 -0.4050 0.0000 C.3 1 <1> 0.0000 15 C 12.9290 0.0950 0.0000 C.3 1 <1> 0.0000 16 O 13.7950 -0.4050 0.0000 O.3 1 <1> 0.0000 17 O 11.1970 1.0950 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 12 1 4 3 4 1 5 4 5 1 6 5 6 2 7 6 7 1 8 7 8 2 9 8 9 1 10 9 10 2 11 9 11 1 12 12 13 1 13 13 14 1 14 13 17 1 15 14 15 1 16 15 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 5-hydroxy-L-lysine 11 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 -1.5950 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -1.0950 0.0000 C.3 1 <1> 0.0000 3 C 2.5370 -1.5950 0.0000 C.3 1 <1> 0.0000 4 N 2.5370 -2.5950 0.0000 N.3 1 <1> 0.0000 5 C 3.4030 -0.0950 0.0000 C.3 1 <1> 0.0000 6 C 4.2690 0.4050 0.0000 C.3 1 <1> 0.0000 7 C 4.2690 1.4050 0.0000 C.3 1 <1> 0.0000 8 C 5.1350 1.9050 0.0000 C.2 1 <1> 0.0000 9 O 5.1350 2.9050 0.0000 O.2 1 <1> 0.0000 10 O 6.0010 1.4050 0.0000 O.3 1 <1> 0.0000 11 N 3.4030 1.9050 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 3 4 1 5 5 6 1 6 6 7 1 7 7 8 1 8 7 11 1 9 8 9 2 10 8 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Azepinomycin 12 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.3070 -0.1980 0.0000 O.3 1 <1> 0.0000 2 C 3.3070 -0.1930 0.0000 C.3 1 <1> 0.0000 3 C 3.7460 -1.0920 0.0000 C.3 1 <1> 0.0000 4 N 4.7220 -1.3100 0.0000 N.pl3 1 <1> 0.0000 5 C 5.5000 -0.6820 0.0000 C.2 1 <1> 0.0000 6 C 5.4950 0.3180 0.0000 C.2 1 <1> 0.0000 7 C 4.7100 0.9370 0.0000 C.2 1 <1> 0.0000 8 O 4.9280 1.9130 0.0000 O.2 1 <1> 0.0000 9 N 6.4400 0.6270 0.0000 N.pl3 1 <1> 0.0000 10 C 7.0280 -0.1750 0.0000 C.2 1 <1> 0.0000 11 N 6.4480 -0.9820 0.0000 N.2 1 <1> 0.0000 12 N 3.7370 0.7100 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 12 1 4 3 4 1 5 4 5 1 6 5 6 2 7 5 11 1 8 6 7 1 9 6 9 1 10 7 8 2 11 7 12 am 12 9 10 1 13 10 11 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Mannostatin 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 S 2.7430 0.5230 0.0000 S.3 1 <1> 0.0000 2 C 2.0000 -0.1460 0.0000 C.3 1 <1> 0.0000 3 C 3.6940 0.2140 0.0000 C.3 1 <1> 0.0000 4 C 4.0030 -0.7370 0.0000 C.3 1 <1> 0.0000 5 C 5.0030 -0.7370 0.0000 C.3 1 <1> 0.0000 6 C 5.3120 0.2140 0.0000 C.3 1 <1> 0.0000 7 O 6.2630 0.5230 0.0000 O.3 1 <1> 0.0000 8 O 5.5910 -1.5460 0.0000 O.3 1 <1> 0.0000 9 O 3.4150 -1.5460 0.0000 O.3 1 <1> 0.0000 10 C 4.5030 0.8020 0.0000 C.3 1 <1> 0.0000 11 N 4.5030 1.8020 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 10 1 5 4 5 1 6 4 9 1 7 5 6 1 8 5 8 1 9 6 7 1 10 6 10 1 11 10 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Mannostatin B 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 S 4.2210 1.7070 0.0000 S.o 1 <1> 0.0000 2 C 5.0870 2.2070 0.0000 C.3 1 <1> 0.0000 3 C 4.2210 0.7070 0.0000 C.3 1 <1> 0.0000 4 C 5.0300 0.1190 0.0000 C.3 1 <1> 0.0000 5 C 4.7210 -0.8320 0.0000 C.3 1 <1> 0.0000 6 C 3.7210 -0.8320 0.0000 C.3 1 <1> 0.0000 7 O 3.1330 -1.6410 0.0000 O.3 1 <1> 0.0000 8 O 5.3090 -1.6410 0.0000 O.3 1 <1> 0.0000 9 O 5.9810 0.4280 0.0000 O.3 1 <1> 0.0000 10 C 3.4120 0.1190 0.0000 C.3 1 <1> 0.0000 11 N 2.4610 0.4280 0.0000 N.3 1 <1> 0.0000 12 O 3.3550 2.2070 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 12 2 4 3 4 1 5 3 10 1 6 4 5 1 7 4 9 1 8 5 6 1 9 5 8 1 10 6 7 1 11 6 10 1 12 10 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE shikimic acid 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 2.4050 0.0000 O.3 1 <1> 0.0000 2 C 4.2690 1.4050 0.0000 C.3 1 <1> 0.0000 3 C 5.1350 0.9050 0.0000 C.3 1 <1> 0.0000 4 C 5.1350 -0.0950 0.0000 C.2 1 <1> 0.0000 5 C 4.2690 -0.5950 0.0000 C.2 1 <1> 0.0000 6 C 4.2690 -1.5950 0.0000 C.2 1 <1> 0.0000 7 O 5.1350 -2.0950 0.0000 O.2 1 <1> 0.0000 8 O 3.4030 -2.0950 0.0000 O.3 1 <1> 0.0000 9 C 3.4030 -0.0950 0.0000 C.3 1 <1> 0.0000 10 O 6.0010 1.4050 0.0000 O.3 1 <1> 0.0000 11 C 3.4030 0.9050 0.0000 C.3 1 <1> 0.0000 12 O 2.5370 1.4050 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 11 1 4 3 4 1 5 3 10 1 6 4 5 2 7 5 6 1 8 5 9 1 9 6 7 2 10 6 8 1 11 9 11 1 12 11 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE GE3 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 -0.2780 0.0000 O.3 1 <1> 0.0000 2 C 4.5980 -0.7780 0.0000 C.3 1 <1> 0.0000 3 C 3.7320 -0.2780 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 0.7220 0.0000 C.3 1 <1> 0.0000 5 C 4.5980 1.2220 0.0000 C.3 1 <1> 0.0000 6 C 4.0980 2.0880 0.0000 C.3 1 <1> 0.0000 7 O 5.0980 2.0880 0.0000 O.3 1 <1> 0.0000 8 N 2.8660 1.2220 0.0000 N.3 1 <1> 0.0000 9 C 2.0000 0.7220 0.0000 C.3 1 <1> 0.0000 10 O 2.8660 -0.7780 0.0000 O.3 1 <1> 0.0000 11 O 4.5980 -1.7780 0.0000 O.3 1 <1> 0.0000 12 C 5.4640 0.7220 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 2 11 1 5 3 4 1 6 3 10 1 7 4 5 1 8 4 8 1 9 5 6 1 10 5 7 1 11 5 12 1 12 8 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Mycosamine 11 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 1.2500 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 0.2500 0.0000 C.3 1 <1> 0.0000 3 C 6.3300 -0.2500 0.0000 C.3 1 <1> 0.0000 4 C 6.3300 -1.2500 0.0000 C.3 1 <1> 0.0000 5 O 7.1960 0.2500 0.0000 O.3 1 <1> 0.0000 6 C 4.5980 -0.2500 0.0000 C.3 1 <1> 0.0000 7 C 3.7320 0.2500 0.0000 C.3 1 <1> 0.0000 8 C 2.8660 -0.2500 0.0000 C.2 1 <1> 0.0000 9 O 2.0000 0.2500 0.0000 O.2 1 <1> 0.0000 10 O 3.7320 1.2500 0.0000 O.3 1 <1> 0.0000 11 N 4.5980 -1.2500 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 3 5 1 6 6 7 1 7 6 11 1 8 7 8 1 9 7 10 1 10 8 9 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 6-Deoxyhexose 11 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 1.2500 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 0.2500 0.0000 C.3 1 <1> 0.0000 3 C 6.3300 -0.2500 0.0000 C.3 1 <1> 0.0000 4 C 6.3300 -1.2500 0.0000 C.3 1 <1> 0.0000 5 O 7.1960 0.2500 0.0000 O.3 1 <1> 0.0000 6 C 4.5980 -0.2500 0.0000 C.3 1 <1> 0.0000 7 C 3.7320 0.2500 0.0000 C.3 1 <1> 0.0000 8 C 2.8660 -0.2500 0.0000 C.2 1 <1> 0.0000 9 O 2.0000 0.2500 0.0000 O.2 1 <1> 0.0000 10 O 3.7320 1.2500 0.0000 O.3 1 <1> 0.0000 11 O 4.5980 -1.2500 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 3 5 1 6 6 7 1 7 6 11 1 8 7 8 1 9 7 10 1 10 8 9 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE D-ribulose 10 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.0300 0.1820 0.0000 O.3 1 <1> 0.0000 2 C 4.7210 -0.7690 0.0000 C.3 1 <1> 0.0000 3 C 3.7210 -0.7690 0.0000 C.3 1 <1> 0.0000 4 C 3.4120 0.1820 0.0000 C.3 1 <1> 0.0000 5 O 2.4610 0.4910 0.0000 O.3 1 <1> 0.0000 6 O 3.1330 -1.5780 0.0000 O.3 1 <1> 0.0000 7 C 4.2210 0.7690 0.0000 C.3 1 <1> 0.0000 8 C 4.8090 1.5780 0.0000 C.3 1 <1> 0.0000 9 O 5.8030 1.4740 0.0000 O.3 1 <1> 0.0000 10 O 3.6330 1.5780 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 3 6 1 6 4 5 1 7 4 7 1 8 7 8 1 9 7 10 1 10 8 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-pentulose 10 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0010 1.2500 0.0000 O.3 1 <1> 0.0000 2 C 6.0010 0.2500 0.0000 C.3 1 <1> 0.0000 3 C 6.8670 -0.2500 0.0000 C.3 1 <1> 0.0000 4 O 7.7330 0.2500 0.0000 O.3 1 <1> 0.0000 5 C 5.1350 -0.2500 0.0000 C.3 1 <1> 0.0000 6 C 4.2690 0.2500 0.0000 C.2 1 <1> 0.0000 7 C 3.4030 -0.2500 0.0000 C.3 1 <1> 0.0000 8 O 2.5370 0.2500 0.0000 O.3 1 <1> 0.0000 9 O 4.2690 1.2500 0.0000 O.2 1 <1> 0.0000 10 O 5.1350 -1.2500 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 3 4 1 5 5 6 1 6 5 10 1 7 6 7 1 8 6 9 2 9 7 8 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE L-arabinose 10 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 -1.2500 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 -0.2500 0.0000 C.3 1 <1> 0.0000 3 C 6.0010 0.2500 0.0000 C.3 1 <1> 0.0000 4 C 6.8670 -0.2500 0.0000 C.2 1 <1> 0.0000 5 O 7.7330 0.2500 0.0000 O.2 1 <1> 0.0000 6 O 6.0010 1.2500 0.0000 O.3 1 <1> 0.0000 7 C 4.2690 0.2500 0.0000 C.3 1 <1> 0.0000 8 C 3.4030 -0.2500 0.0000 C.3 1 <1> 0.0000 9 O 2.5370 0.2500 0.0000 O.3 1 <1> 0.0000 10 O 4.2690 1.2500 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 3 6 1 6 4 5 2 7 7 8 1 8 7 10 1 9 8 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Epocarbazolin A 27 30 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.6470 1.1040 0.0000 O.3 1 <1> 0.0000 2 C 3.3820 0.4260 0.0000 C.3 1 <1> 0.0000 3 C 3.6800 -0.5280 0.0000 C.ar 1 <1> 0.0000 4 C 2.9770 -1.2970 0.0000 C.ar 1 <1> 0.0000 5 C 2.0000 -1.0850 0.0000 C.3 1 <1> 0.0000 6 C 3.2990 -2.2880 0.0000 C.ar 1 <1> 0.0000 7 C 4.3200 -2.4960 0.0000 C.ar 1 <1> 0.0000 8 C 5.0050 -1.7120 0.0000 C.ar 1 <1> 0.0000 9 C 6.0050 -1.7120 0.0000 C.ar 1 <1> 0.0000 10 C 6.6900 -2.4960 0.0000 C.ar 1 <1> 0.0000 11 C 6.3700 -3.4440 0.0000 C.3 1 <1> 0.0000 12 O 7.0300 -4.1940 0.0000 O.3 1 <1> 0.0000 13 C 7.7100 -2.2880 0.0000 C.ar 1 <1> 0.0000 14 C 8.0320 -1.2970 0.0000 C.ar 1 <1> 0.0000 15 C 7.3290 -0.5280 0.0000 C.ar 1 <1> 0.0000 16 O 7.6270 0.4260 0.0000 O.3 1 <1> 0.0000 17 C 6.3140 -0.7600 0.0000 C.ar 1 <1> 0.0000 18 N 5.5050 -0.1730 0.0000 N.pl3 1 <1> 0.0000 19 O 2.6330 -3.0330 0.0000 O.3 1 <1> 0.0000 20 C 4.6960 -0.7600 0.0000 C.ar 1 <1> 0.0000 21 C 3.6020 1.4020 0.0000 C.3 1 <1> 0.0000 22 C 4.5770 1.1830 0.0000 C.3 1 <1> 0.0000 23 C 3.3040 2.3570 0.0000 C.3 1 <1> 0.0000 24 C 3.9810 3.0920 0.0000 C.3 1 <1> 0.0000 25 C 3.6830 4.0460 0.0000 C.3 1 <1> 0.0000 26 C 2.7080 4.2660 0.0000 C.3 1 <1> 0.0000 27 C 4.3610 4.7820 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 21 1 3 2 3 1 4 2 21 1 5 3 4 ar 6 3 20 ar 7 4 5 1 8 4 6 ar 9 6 7 ar 10 6 19 1 11 7 8 ar 12 8 9 1 13 8 20 ar 14 9 10 ar 15 9 17 ar 16 10 11 1 17 10 13 ar 18 11 12 1 19 13 14 ar 20 14 15 ar 21 15 16 1 22 15 17 ar 23 17 18 1 24 18 20 1 25 21 22 1 26 21 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 25 27 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Neocarazostatin A 27 29 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.9410 2.5470 0.0000 O.3 1 <1> 0.0000 2 C 9.6180 1.8120 0.0000 C.3 1 <1> 0.0000 3 C 10.5940 2.0310 0.0000 C.3 1 <1> 0.0000 4 C 11.2720 1.2960 0.0000 C.3 1 <1> 0.0000 5 O 10.8920 2.9860 0.0000 O.3 1 <1> 0.0000 6 C 9.3200 0.8570 0.0000 C.ar 1 <1> 0.0000 7 C 10.0230 0.0890 0.0000 C.ar 1 <1> 0.0000 8 C 11.0010 0.3000 0.0000 C.3 1 <1> 0.0000 9 C 9.7010 -0.9020 0.0000 C.ar 1 <1> 0.0000 10 C 8.6810 -1.1110 0.0000 C.ar 1 <1> 0.0000 11 C 7.9960 -0.3260 0.0000 C.ar 1 <1> 0.0000 12 C 6.9960 -0.3260 0.0000 C.ar 1 <1> 0.0000 13 C 6.3110 -1.1110 0.0000 C.ar 1 <1> 0.0000 14 C 5.2900 -0.9020 0.0000 C.ar 1 <1> 0.0000 15 C 4.6240 -1.6480 0.0000 C.3 1 <1> 0.0000 16 C 3.6450 -1.4440 0.0000 C.2 1 <1> 0.0000 17 C 2.9790 -2.1890 0.0000 C.2 1 <1> 0.0000 18 C 3.2920 -3.1390 0.0000 C.3 1 <1> 0.0000 19 C 2.0000 -1.9850 0.0000 C.3 1 <1> 0.0000 20 C 4.9680 0.0890 0.0000 C.ar 1 <1> 0.0000 21 C 5.6720 0.8570 0.0000 C.ar 1 <1> 0.0000 22 C 6.6870 0.6250 0.0000 C.ar 1 <1> 0.0000 23 N 7.4960 1.2130 0.0000 N.pl3 1 <1> 0.0000 24 O 8.3610 -2.0580 0.0000 O.3 1 <1> 0.0000 25 O 10.3680 -1.6480 0.0000 O.3 1 <1> 0.0000 26 C 11.3470 -1.4440 0.0000 C.3 1 <1> 0.0000 27 C 8.3050 0.6250 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 3 5 1 6 6 7 ar 7 6 27 ar 8 7 8 1 9 7 9 ar 10 9 10 ar 11 9 25 1 12 10 11 ar 13 10 24 1 14 11 12 1 15 11 27 ar 16 12 13 ar 17 12 22 ar 18 13 14 ar 19 14 15 1 20 14 20 ar 21 15 16 1 22 16 17 2 23 17 18 1 24 17 19 1 25 20 21 ar 26 21 22 ar 27 22 23 1 28 23 27 1 29 25 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 1,3,6,8-Tetrahydroxynaphthalene 14 15 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4800 -1.6810 0.0000 O.3 1 <1> 0.0000 2 C 5.4920 -0.6810 0.0000 C.ar 1 <1> 0.0000 3 C 6.3980 -0.1680 0.0000 C.ar 1 <1> 0.0000 4 C 6.3980 0.8740 0.0000 C.ar 1 <1> 0.0000 5 C 5.4920 1.3880 0.0000 C.ar 1 <1> 0.0000 6 C 4.5980 0.8530 0.0000 C.ar 1 <1> 0.0000 7 C 3.7320 1.3530 0.0000 C.ar 1 <1> 0.0000 8 C 2.8660 0.8530 0.0000 C.ar 1 <1> 0.0000 9 C 2.8660 -0.1470 0.0000 C.ar 1 <1> 0.0000 10 C 3.7320 -0.6470 0.0000 C.ar 1 <1> 0.0000 11 O 3.7320 -1.6470 0.0000 O.3 1 <1> 0.0000 12 O 2.0000 1.3530 0.0000 O.3 1 <1> 0.0000 13 O 7.2620 1.3780 0.0000 O.3 1 <1> 0.0000 14 C 4.5980 -0.1470 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 14 ar 4 3 4 ar 5 4 5 ar 6 4 13 1 7 5 6 ar 8 6 7 ar 9 6 14 ar 10 7 8 ar 11 8 9 ar 12 8 12 1 13 9 10 ar 14 10 11 1 15 10 14 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Diolmycin B1 20 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 1.0000 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 0.5000 0.0000 C.3 1 <1> 0.0000 3 C 4.5980 1.0000 0.0000 C.3 1 <1> 0.0000 4 C 4.5980 2.0000 0.0000 C.ar 1 <1> 0.0000 5 C 3.7320 2.5000 0.0000 C.ar 1 <1> 0.0000 6 C 3.7320 3.5000 0.0000 C.ar 1 <1> 0.0000 7 C 4.5980 4.0000 0.0000 C.ar 1 <1> 0.0000 8 C 5.4640 3.5000 0.0000 C.ar 1 <1> 0.0000 9 O 4.5980 5.0000 0.0000 O.3 1 <1> 0.0000 10 C 5.4640 2.5000 0.0000 C.ar 1 <1> 0.0000 11 C 3.7320 -0.5000 0.0000 C.3 1 <1> 0.0000 12 C 2.8660 -1.0000 0.0000 C.3 1 <1> 0.0000 13 C 2.8660 -2.0000 0.0000 C.ar 1 <1> 0.0000 14 C 3.7320 -2.5000 0.0000 C.ar 1 <1> 0.0000 15 C 3.7320 -3.5000 0.0000 C.ar 1 <1> 0.0000 16 C 2.8660 -4.0000 0.0000 C.ar 1 <1> 0.0000 17 C 2.0000 -3.5000 0.0000 C.ar 1 <1> 0.0000 18 O 2.8660 -5.0000 0.0000 O.3 1 <1> 0.0000 19 C 2.0000 -2.5000 0.0000 C.ar 1 <1> 0.0000 20 O 4.5980 -1.0000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 11 1 4 3 4 1 5 4 5 ar 6 4 10 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 9 1 11 8 10 ar 12 11 12 1 13 11 20 1 14 12 13 1 15 13 14 ar 16 13 19 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 18 1 21 17 19 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Pyridindolol 19 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.9720 1.9310 0.0000 O.3 1 <1> 0.0000 2 C 6.6500 1.1950 0.0000 C.3 1 <1> 0.0000 3 C 7.6260 1.4140 0.0000 C.3 1 <1> 0.0000 4 O 7.9240 2.3690 0.0000 O.3 1 <1> 0.0000 5 C 6.3520 0.2410 0.0000 C.ar 1 <1> 0.0000 6 C 5.3360 0.0080 0.0000 C.ar 1 <1> 0.0000 7 C 5.0270 -0.9430 0.0000 C.ar 1 <1> 0.0000 8 C 5.7120 -1.7270 0.0000 C.ar 1 <1> 0.0000 9 C 6.7330 -1.5190 0.0000 C.ar 1 <1> 0.0000 10 C 7.3990 -2.2640 0.0000 C.3 1 <1> 0.0000 11 O 8.3780 -2.0600 0.0000 O.3 1 <1> 0.0000 12 C 4.0270 -0.9430 0.0000 C.ar 1 <1> 0.0000 13 C 3.3420 -1.7270 0.0000 C.ar 1 <1> 0.0000 14 C 2.3220 -1.5190 0.0000 C.ar 1 <1> 0.0000 15 C 2.0000 -0.5280 0.0000 C.ar 1 <1> 0.0000 16 C 2.7030 0.2410 0.0000 C.ar 1 <1> 0.0000 17 C 3.7180 0.0080 0.0000 C.ar 1 <1> 0.0000 18 N 4.5270 0.5960 0.0000 N.pl3 1 <1> 0.0000 19 N 7.0550 -0.5280 0.0000 N.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 3 4 1 5 5 6 ar 6 5 19 ar 7 6 7 ar 8 6 18 1 9 7 8 ar 10 7 12 1 11 8 9 ar 12 9 10 1 13 9 19 ar 14 10 11 1 15 12 13 ar 16 12 17 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Deoxyvalidamine 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 -2.0000 0.0000 O.3 1 <1> 0.0000 2 C 4.2690 -1.0000 0.0000 C.3 1 <1> 0.0000 3 C 3.4030 -0.5000 0.0000 C.3 1 <1> 0.0000 4 C 3.4030 0.5000 0.0000 C.3 1 <1> 0.0000 5 C 4.2690 1.0000 0.0000 C.3 1 <1> 0.0000 6 C 5.1350 0.5000 0.0000 C.3 1 <1> 0.0000 7 N 4.2690 2.0000 0.0000 N.3 1 <1> 0.0000 8 O 2.5370 1.0000 0.0000 O.3 1 <1> 0.0000 9 C 5.1350 -0.5000 0.0000 C.3 1 <1> 0.0000 10 C 6.0010 -1.0000 0.0000 C.3 1 <1> 0.0000 11 O 6.8670 -0.5000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 9 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 6 1 8 5 7 1 9 6 9 1 10 9 10 1 11 10 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Diolmycin A1 22 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.6350 -1.6100 0.0000 O.3 1 <1> 0.0000 2 C 5.9670 -0.8660 0.0000 C.3 1 <1> 0.0000 3 C 4.9890 -1.0720 0.0000 C.3 1 <1> 0.0000 4 C 4.6780 -2.0220 0.0000 C.2 1 <1> 0.0000 5 C 5.2620 -2.8270 0.0000 C.2 1 <1> 0.0000 6 N 4.6780 -3.6320 0.0000 N.pl3 1 <1> 0.0000 7 C 3.7320 -3.3270 0.0000 C.ar 1 <1> 0.0000 8 C 2.8660 -3.8270 0.0000 C.ar 1 <1> 0.0000 9 C 2.0000 -3.3270 0.0000 C.ar 1 <1> 0.0000 10 C 2.0000 -2.3270 0.0000 C.ar 1 <1> 0.0000 11 C 2.8660 -1.8270 0.0000 C.ar 1 <1> 0.0000 12 C 3.7320 -2.3270 0.0000 C.ar 1 <1> 0.0000 13 C 6.2780 0.0850 0.0000 C.3 1 <1> 0.0000 14 C 7.2570 0.2910 0.0000 C.3 1 <1> 0.0000 15 C 7.5670 1.2420 0.0000 C.ar 1 <1> 0.0000 16 C 6.8990 1.9860 0.0000 C.ar 1 <1> 0.0000 17 C 7.2100 2.9360 0.0000 C.ar 1 <1> 0.0000 18 C 8.1890 3.1430 0.0000 C.ar 1 <1> 0.0000 19 C 8.8560 2.3980 0.0000 C.ar 1 <1> 0.0000 20 O 8.4990 4.0930 0.0000 O.3 1 <1> 0.0000 21 C 8.5460 1.4480 0.0000 C.ar 1 <1> 0.0000 22 O 5.6100 0.8290 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 13 1 4 3 4 1 5 4 5 2 6 4 12 1 7 5 6 1 8 6 7 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 13 14 1 16 13 22 1 17 14 15 1 18 15 16 ar 19 15 21 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 18 20 1 24 19 21 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Fibrostatin B 29 30 1 0 0 SMALL NO_CHARGES @ATOM 1 S 6.3300 -0.3620 0.0000 S.3 1 <1> 0.0000 2 C 5.4640 -0.8620 0.0000 C.3 1 <1> 0.0000 3 C 4.5980 -0.3620 0.0000 C.3 1 <1> 0.0000 4 C 4.5980 0.6380 0.0000 C.2 1 <1> 0.0000 5 O 5.4640 1.1380 0.0000 O.2 1 <1> 0.0000 6 O 3.7320 1.1380 0.0000 O.3 1 <1> 0.0000 7 N 3.7320 -0.8620 0.0000 N.am 1 <1> 0.0000 8 C 2.8660 -0.3620 0.0000 C.2 1 <1> 0.0000 9 C 2.0000 -0.8620 0.0000 C.3 1 <1> 0.0000 10 O 2.8660 0.6380 0.0000 O.2 1 <1> 0.0000 11 C 7.1960 -0.8620 0.0000 C.3 1 <1> 0.0000 12 C 8.0620 -0.3620 0.0000 C.ar 1 <1> 0.0000 13 C 8.0620 0.6380 0.0000 C.ar 1 <1> 0.0000 14 C 8.9280 1.1380 0.0000 C.ar 1 <1> 0.0000 15 C 9.7940 0.6380 0.0000 C.ar 1 <1> 0.0000 16 C 10.6880 1.1720 0.0000 C.2 1 <1> 0.0000 17 C 11.5940 0.6580 0.0000 C.2 1 <1> 0.0000 18 C 11.5940 -0.3830 0.0000 C.2 1 <1> 0.0000 19 C 12.4580 -0.8860 0.0000 C.3 1 <1> 0.0000 20 C 10.6880 -0.8970 0.0000 C.2 1 <1> 0.0000 21 O 10.6770 -1.8970 0.0000 O.2 1 <1> 0.0000 22 O 12.4580 1.1620 0.0000 O.3 1 <1> 0.0000 23 C 13.3260 0.6650 0.0000 C.3 1 <1> 0.0000 24 O 10.6770 2.1720 0.0000 O.2 1 <1> 0.0000 25 C 9.7940 -0.3620 0.0000 C.ar 1 <1> 0.0000 26 O 7.1960 1.1380 0.0000 O.3 1 <1> 0.0000 27 C 7.1960 2.1380 0.0000 C.3 1 <1> 0.0000 28 C 8.9280 -0.8620 0.0000 C.ar 1 <1> 0.0000 29 O 8.9280 -1.8620 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 2 7 4 6 1 8 7 8 am 9 8 9 1 10 8 10 2 11 11 12 1 12 12 13 ar 13 12 28 ar 14 13 14 ar 15 13 26 1 16 14 15 ar 17 15 16 1 18 15 25 ar 19 16 17 1 20 16 24 2 21 17 18 2 22 17 22 1 23 18 19 1 24 18 20 1 25 20 21 2 26 20 25 1 27 22 23 1 28 25 28 ar 29 26 27 1 30 28 29 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE jadomycin g 36 41 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0660 -3.1950 0.0000 O.3 1 <1> 0.0000 2 C 5.1950 -2.7050 0.0000 C.3 1 <1> 0.0000 3 C 4.3350 -3.2150 0.0000 C.3 1 <1> 0.0000 4 C 4.3460 -4.2150 0.0000 C.3 1 <1> 0.0000 5 C 5.2180 -4.7050 0.0000 C.3 1 <1> 0.0000 6 O 5.2290 -5.7050 0.0000 O.3 1 <1> 0.0000 7 O 3.4860 -4.7250 0.0000 O.3 1 <1> 0.0000 8 O 5.1830 -1.7050 0.0000 O.3 1 <1> 0.0000 9 C 4.3110 -1.2150 0.0000 C.ar 1 <1> 0.0000 10 C 3.3760 -1.7650 0.0000 C.ar 1 <1> 0.0000 11 C 2.4360 -1.2220 0.0000 C.ar 1 <1> 0.0000 12 C 2.4450 -0.1370 0.0000 C.ar 1 <1> 0.0000 13 C 3.3930 0.3910 0.0000 C.ar 1 <1> 0.0000 14 C 3.4010 1.4320 0.0000 C.2 1 <1> 0.0000 15 C 4.3110 1.9390 0.0000 C.2 1 <1> 0.0000 16 C 4.3110 2.9390 0.0000 C.ar 1 <1> 0.0000 17 C 3.4010 3.4460 0.0000 C.ar 1 <1> 0.0000 18 C 3.3930 4.4880 0.0000 C.ar 1 <1> 0.0000 19 C 4.2950 5.0080 0.0000 C.ar 1 <1> 0.0000 20 C 4.2990 6.0080 0.0000 C.3 1 <1> 0.0000 21 C 5.1930 4.4810 0.0000 C.ar 1 <1> 0.0000 22 O 2.5400 2.9360 0.0000 O.3 1 <1> 0.0000 23 C 5.1770 3.4390 0.0000 C.ar 1 <1> 0.0000 24 C 6.0430 2.9390 0.0000 C.3 1 <1> 0.0000 25 N 6.0430 1.9390 0.0000 N.pl3 1 <1> 0.0000 26 C 6.9890 1.6340 0.0000 C.3 1 <1> 0.0000 27 C 7.5730 2.4390 0.0000 C.2 1 <1> 0.0000 28 O 8.5730 2.4390 0.0000 O.2 1 <1> 0.0000 29 O 6.9890 3.2440 0.0000 O.3 1 <1> 0.0000 30 C 5.1770 1.4390 0.0000 C.2 1 <1> 0.0000 31 C 5.1930 0.3980 0.0000 C.2 1 <1> 0.0000 32 O 6.0640 -0.0920 0.0000 O.2 1 <1> 0.0000 33 O 2.5400 1.9420 0.0000 O.2 1 <1> 0.0000 34 C 4.2950 -0.1300 0.0000 C.ar 1 <1> 0.0000 35 C 6.0780 -4.1950 0.0000 C.3 1 <1> 0.0000 36 C 6.9500 -4.6850 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 35 1 3 2 3 1 4 2 8 1 5 3 4 1 6 4 5 1 7 4 7 1 8 5 6 1 9 5 35 1 10 8 9 1 11 9 10 ar 12 9 34 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 1 17 13 34 ar 18 14 15 1 19 14 33 2 20 15 16 1 21 15 30 2 22 16 17 ar 23 16 23 ar 24 17 18 ar 25 17 22 1 26 18 19 ar 27 19 20 1 28 19 21 ar 29 21 23 ar 30 23 24 1 31 24 25 1 32 24 29 1 33 25 26 1 34 25 30 1 35 26 27 1 36 27 28 2 37 27 29 1 38 30 31 1 39 31 32 2 40 31 34 1 41 35 36 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Fibrostatin C 28 29 1 0 0 SMALL NO_CHARGES @ATOM 1 S 6.3300 -0.3620 0.0000 S.3 1 <1> 0.0000 2 C 5.4640 -0.8620 0.0000 C.3 1 <1> 0.0000 3 C 4.5980 -0.3620 0.0000 C.3 1 <1> 0.0000 4 C 4.5980 0.6380 0.0000 C.2 1 <1> 0.0000 5 O 5.4640 1.1380 0.0000 O.2 1 <1> 0.0000 6 O 3.7320 1.1380 0.0000 O.3 1 <1> 0.0000 7 N 3.7320 -0.8620 0.0000 N.am 1 <1> 0.0000 8 C 2.8660 -0.3620 0.0000 C.2 1 <1> 0.0000 9 C 2.0000 -0.8620 0.0000 C.3 1 <1> 0.0000 10 O 2.8660 0.6380 0.0000 O.2 1 <1> 0.0000 11 C 7.1960 -0.8620 0.0000 C.3 1 <1> 0.0000 12 C 8.0620 -0.3620 0.0000 C.ar 1 <1> 0.0000 13 C 8.0620 0.6380 0.0000 C.ar 1 <1> 0.0000 14 C 8.9280 1.1380 0.0000 C.ar 1 <1> 0.0000 15 C 9.7940 0.6380 0.0000 C.ar 1 <1> 0.0000 16 C 10.6880 1.1720 0.0000 C.2 1 <1> 0.0000 17 C 11.5940 0.6580 0.0000 C.2 1 <1> 0.0000 18 C 11.5940 -0.3830 0.0000 C.2 1 <1> 0.0000 19 C 10.6880 -0.8970 0.0000 C.2 1 <1> 0.0000 20 O 10.6770 -1.8970 0.0000 O.2 1 <1> 0.0000 21 O 12.4580 1.1620 0.0000 O.3 1 <1> 0.0000 22 C 13.3260 0.6650 0.0000 C.3 1 <1> 0.0000 23 O 10.6770 2.1720 0.0000 O.2 1 <1> 0.0000 24 C 9.7940 -0.3620 0.0000 C.ar 1 <1> 0.0000 25 O 7.1960 1.1380 0.0000 O.3 1 <1> 0.0000 26 C 7.1960 2.1380 0.0000 C.3 1 <1> 0.0000 27 C 8.9280 -0.8620 0.0000 C.ar 1 <1> 0.0000 28 O 8.9280 -1.8620 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 2 7 4 6 1 8 7 8 am 9 8 9 1 10 8 10 2 11 11 12 1 12 12 13 ar 13 12 27 ar 14 13 14 ar 15 13 25 1 16 14 15 ar 17 15 16 1 18 15 24 ar 19 16 17 1 20 16 23 2 21 17 18 2 22 17 21 1 23 18 19 1 24 19 20 2 25 19 24 1 26 21 22 1 27 24 27 ar 28 25 26 1 29 27 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Menoxymycin B 35 38 1 0 0 SMALL NO_CHARGES @ATOM 1 O 9.0070 1.0310 0.0000 O.3 1 <1> 0.0000 2 C 8.9950 2.0310 0.0000 C.3 1 <1> 0.0000 3 C 8.1230 2.5210 0.0000 C.3 1 <1> 0.0000 4 C 9.8550 2.5410 0.0000 C.3 1 <1> 0.0000 5 C 10.7270 2.0510 0.0000 C.3 1 <1> 0.0000 6 C 10.7390 1.0510 0.0000 C.3 1 <1> 0.0000 7 N 11.5870 2.5610 0.0000 N.3 1 <1> 0.0000 8 C 11.5760 3.5610 0.0000 C.3 1 <1> 0.0000 9 C 12.4590 2.0710 0.0000 C.3 1 <1> 0.0000 10 O 9.8440 3.5410 0.0000 O.3 1 <1> 0.0000 11 C 9.8780 0.5410 0.0000 C.3 1 <1> 0.0000 12 C 9.8900 -0.4590 0.0000 C.ar 1 <1> 0.0000 13 C 10.7960 -0.9730 0.0000 C.ar 1 <1> 0.0000 14 C 10.7960 -2.0140 0.0000 C.ar 1 <1> 0.0000 15 C 9.8900 -2.5280 0.0000 C.ar 1 <1> 0.0000 16 C 8.9960 -1.9940 0.0000 C.ar 1 <1> 0.0000 17 C 8.1300 -2.4940 0.0000 C.2 1 <1> 0.0000 18 C 7.2640 -1.9940 0.0000 C.2 1 <1> 0.0000 19 C 6.3700 -2.5280 0.0000 C.3 1 <1> 0.0000 20 C 6.3820 -3.5280 0.0000 C.3 1 <1> 0.0000 21 O 5.4640 -2.0140 0.0000 O.3 1 <1> 0.0000 22 C 5.4640 -0.9730 0.0000 C.3 1 <1> 0.0000 23 C 4.6000 -0.4700 0.0000 C.3 1 <1> 0.0000 24 C 3.7320 -0.9660 0.0000 C.2 1 <1> 0.0000 25 O 3.7280 -1.9660 0.0000 O.2 1 <1> 0.0000 26 O 2.8680 -0.4630 0.0000 O.3 1 <1> 0.0000 27 C 2.0000 -0.9600 0.0000 C.3 1 <1> 0.0000 28 C 6.3700 -0.4590 0.0000 C.3 1 <1> 0.0000 29 O 6.3820 0.5410 0.0000 O.3 1 <1> 0.0000 30 C 7.2640 -0.9940 0.0000 C.2 1 <1> 0.0000 31 C 8.1300 -0.4940 0.0000 C.2 1 <1> 0.0000 32 O 8.1300 0.5060 0.0000 O.2 1 <1> 0.0000 33 O 8.1300 -3.4940 0.0000 O.2 1 <1> 0.0000 34 O 9.8780 -3.5280 0.0000 O.3 1 <1> 0.0000 35 C 8.9960 -0.9940 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 10 1 7 5 6 1 8 5 7 1 9 6 11 1 10 7 8 1 11 7 9 1 12 11 12 1 13 12 13 ar 14 12 35 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 34 1 19 16 17 1 20 16 35 ar 21 17 18 1 22 17 33 2 23 18 19 1 24 18 30 2 25 19 20 1 26 19 21 1 27 21 22 1 28 22 23 1 29 22 28 1 30 23 24 1 31 24 25 2 32 24 26 1 33 26 27 1 34 28 29 1 35 28 30 1 36 30 31 1 37 31 32 2 38 31 35 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CID10092439 28 30 1 0 0 SMALL NO_CHARGES @ATOM 1 S 8.1460 -0.2300 0.0000 S.3 1 <1> 0.0000 2 C 9.0070 0.2800 0.0000 C.3 1 <1> 0.0000 3 C 8.9950 1.2800 0.0000 C.3 1 <1> 0.0000 4 C 8.1230 1.7700 0.0000 C.2 1 <1> 0.0000 5 O 7.2630 1.2600 0.0000 O.2 1 <1> 0.0000 6 O 8.1120 2.7700 0.0000 O.3 1 <1> 0.0000 7 N 9.8550 1.7900 0.0000 N.am 1 <1> 0.0000 8 C 9.8440 2.7900 0.0000 C.2 1 <1> 0.0000 9 C 10.7040 3.3000 0.0000 C.3 1 <1> 0.0000 10 O 8.9720 3.2800 0.0000 O.2 1 <1> 0.0000 11 C 8.1580 -1.2300 0.0000 C.2 1 <1> 0.0000 12 C 9.0640 -1.7440 0.0000 C.2 1 <1> 0.0000 13 C 9.0640 -2.7860 0.0000 C.2 1 <1> 0.0000 14 C 8.1580 -3.3000 0.0000 C.2 1 <1> 0.0000 15 C 7.2640 -2.7650 0.0000 C.2 1 <1> 0.0000 16 O 6.3980 -3.2650 0.0000 O.3 1 <1> 0.0000 17 C 5.5320 -2.7650 0.0000 C.ar 1 <1> 0.0000 18 C 4.6380 -3.3000 0.0000 C.ar 1 <1> 0.0000 19 C 3.7320 -2.7860 0.0000 C.ar 1 <1> 0.0000 20 C 3.7320 -1.7440 0.0000 C.ar 1 <1> 0.0000 21 C 2.8680 -1.2410 0.0000 C.2 1 <1> 0.0000 22 O 2.0000 -1.7370 0.0000 O.2 1 <1> 0.0000 23 C 4.6380 -1.2300 0.0000 C.ar 1 <1> 0.0000 24 C 5.5320 -1.7650 0.0000 C.ar 1 <1> 0.0000 25 N 6.3980 -1.2650 0.0000 N.2 1 <1> 0.0000 26 O 9.9280 -3.2890 0.0000 O.2 1 <1> 0.0000 27 N 9.9280 -1.2410 0.0000 N.pl3 1 <1> 0.0000 28 C 7.2640 -1.7650 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 2 7 4 6 1 8 7 8 am 9 8 9 1 10 8 10 2 11 11 12 2 12 11 28 1 13 12 13 1 14 12 27 1 15 13 14 1 16 13 26 2 17 14 15 2 18 15 16 1 19 15 28 1 20 16 17 1 21 17 18 ar 22 17 24 ar 23 18 19 ar 24 19 20 ar 25 20 21 1 26 20 23 ar 27 21 22 2 28 23 24 ar 29 24 25 1 30 25 28 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Naphthopyranomycin 34 37 1 0 0 SMALL NO_CHARGES @ATOM 1 O 9.9280 0.0190 0.0000 O.3 1 <1> 0.0000 2 C 10.7920 0.5220 0.0000 C.3 1 <1> 0.0000 3 C 11.6600 0.0260 0.0000 C.3 1 <1> 0.0000 4 O 12.5240 0.5290 0.0000 O.3 1 <1> 0.0000 5 C 10.7880 1.5220 0.0000 C.3 1 <1> 0.0000 6 C 9.9200 2.0190 0.0000 C.3 1 <1> 0.0000 7 O 9.0560 1.5160 0.0000 O.3 1 <1> 0.0000 8 O 11.6520 2.0260 0.0000 O.3 1 <1> 0.0000 9 C 9.0600 0.5160 0.0000 C.3 1 <1> 0.0000 10 C 8.1960 0.0120 0.0000 C.2 1 <1> 0.0000 11 C 7.2900 0.5260 0.0000 C.2 1 <1> 0.0000 12 C 6.3960 -0.0080 0.0000 C.ar 1 <1> 0.0000 13 C 5.5300 0.4920 0.0000 C.ar 1 <1> 0.0000 14 C 4.6640 -0.0080 0.0000 C.ar 1 <1> 0.0000 15 C 4.6640 -1.0080 0.0000 C.ar 1 <1> 0.0000 16 C 3.7700 -1.5430 0.0000 C.2 1 <1> 0.0000 17 C 2.8640 -1.0290 0.0000 C.2 1 <1> 0.0000 18 C 2.0000 -1.5330 0.0000 C.3 1 <1> 0.0000 19 O 2.8640 0.0120 0.0000 O.3 1 <1> 0.0000 20 C 5.5300 -1.5080 0.0000 C.ar 1 <1> 0.0000 21 C 3.7700 0.5260 0.0000 C.3 1 <1> 0.0000 22 C 3.7820 1.5260 0.0000 C.3 1 <1> 0.0000 23 C 2.9220 2.0360 0.0000 C.3 1 <1> 0.0000 24 C 2.9330 3.0360 0.0000 C.3 1 <1> 0.0000 25 O 5.5300 1.4920 0.0000 O.3 1 <1> 0.0000 26 C 6.3960 -1.0080 0.0000 C.ar 1 <1> 0.0000 27 C 7.2900 -1.5430 0.0000 C.2 1 <1> 0.0000 28 O 7.2780 -2.5430 0.0000 O.2 1 <1> 0.0000 29 O 7.2780 1.5260 0.0000 O.2 1 <1> 0.0000 30 C 8.1960 -1.0290 0.0000 C.2 1 <1> 0.0000 31 C 9.0600 -1.5330 0.0000 C.3 1 <1> 0.0000 32 C 9.0560 -2.5330 0.0000 C.2 1 <1> 0.0000 33 C 9.9200 -3.0360 0.0000 C.3 1 <1> 0.0000 34 O 8.1880 -3.0290 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 5 1 5 3 4 1 6 5 6 1 7 5 8 1 8 6 7 1 9 7 9 1 10 9 10 1 11 10 11 1 12 10 30 2 13 11 12 1 14 11 29 2 15 12 13 ar 16 12 26 ar 17 13 14 ar 18 13 25 1 19 14 15 ar 20 14 21 1 21 15 16 1 22 15 20 ar 23 16 17 2 24 17 18 1 25 17 19 1 26 19 21 1 27 20 26 ar 28 21 22 1 29 22 23 1 30 23 24 1 31 26 27 1 32 27 28 2 33 27 30 1 34 30 31 1 35 31 32 1 36 32 33 1 37 32 34 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Fibrostatin A 27 28 1 0 0 SMALL NO_CHARGES @ATOM 1 S 6.3300 -0.3620 0.0000 S.3 1 <1> 0.0000 2 C 5.4640 -0.8620 0.0000 C.3 1 <1> 0.0000 3 C 4.5980 -0.3620 0.0000 C.3 1 <1> 0.0000 4 C 4.5980 0.6380 0.0000 C.2 1 <1> 0.0000 5 O 5.4640 1.1380 0.0000 O.2 1 <1> 0.0000 6 O 3.7320 1.1380 0.0000 O.3 1 <1> 0.0000 7 N 3.7320 -0.8620 0.0000 N.am 1 <1> 0.0000 8 C 2.8660 -0.3620 0.0000 C.2 1 <1> 0.0000 9 C 2.0000 -0.8620 0.0000 C.3 1 <1> 0.0000 10 O 2.8660 0.6380 0.0000 O.2 1 <1> 0.0000 11 C 7.1960 -0.8620 0.0000 C.3 1 <1> 0.0000 12 C 8.0620 -0.3620 0.0000 C.ar 1 <1> 0.0000 13 C 8.0620 0.6380 0.0000 C.ar 1 <1> 0.0000 14 C 8.9280 1.1380 0.0000 C.ar 1 <1> 0.0000 15 C 9.7940 0.6380 0.0000 C.ar 1 <1> 0.0000 16 C 10.6880 1.1720 0.0000 C.2 1 <1> 0.0000 17 C 11.5940 0.6580 0.0000 C.2 1 <1> 0.0000 18 C 11.5940 -0.3830 0.0000 C.2 1 <1> 0.0000 19 C 12.4580 -0.8860 0.0000 C.3 1 <1> 0.0000 20 C 10.6880 -0.8970 0.0000 C.2 1 <1> 0.0000 21 O 10.6770 -1.8970 0.0000 O.2 1 <1> 0.0000 22 O 10.6770 2.1720 0.0000 O.2 1 <1> 0.0000 23 C 9.7940 -0.3620 0.0000 C.ar 1 <1> 0.0000 24 O 7.1960 1.1380 0.0000 O.3 1 <1> 0.0000 25 C 7.1960 2.1380 0.0000 C.3 1 <1> 0.0000 26 C 8.9280 -0.8620 0.0000 C.ar 1 <1> 0.0000 27 O 8.9280 -1.8620 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 2 7 4 6 1 8 7 8 am 9 8 9 1 10 8 10 2 11 11 12 1 12 12 13 ar 13 12 26 ar 14 13 14 ar 15 13 24 1 16 14 15 ar 17 15 16 1 18 15 23 ar 19 16 17 1 20 16 22 2 21 17 18 2 22 18 19 1 23 18 20 1 24 20 21 2 25 20 23 1 26 23 26 ar 27 24 25 1 28 26 27 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE novamethymycin 34 35 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5980 0.2500 0.0000 O.3 1 <1> 0.0000 2 C 4.5980 1.2500 0.0000 C.3 1 <1> 0.0000 3 C 3.7320 1.7500 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 2.7500 0.0000 C.3 1 <1> 0.0000 5 C 4.5980 3.2500 0.0000 C.3 1 <1> 0.0000 6 C 5.4640 2.7500 0.0000 C.3 1 <1> 0.0000 7 C 6.3300 3.2500 0.0000 C.3 1 <1> 0.0000 8 N 2.8660 3.2500 0.0000 N.3 1 <1> 0.0000 9 C 2.0000 2.7500 0.0000 C.3 1 <1> 0.0000 10 C 2.8660 4.2500 0.0000 C.3 1 <1> 0.0000 11 O 2.8660 1.2500 0.0000 O.3 1 <1> 0.0000 12 O 5.4640 1.7500 0.0000 O.3 1 <1> 0.0000 13 C 5.4640 -0.2500 0.0000 C.3 1 <1> 0.0000 14 C 6.3300 0.2500 0.0000 C.3 1 <1> 0.0000 15 C 7.1960 -0.2500 0.0000 C.2 1 <1> 0.0000 16 O 8.0620 0.2500 0.0000 O.2 1 <1> 0.0000 17 O 7.1960 -1.2500 0.0000 O.3 1 <1> 0.0000 18 C 8.0620 -1.7500 0.0000 C.3 1 <1> 0.0000 19 C 8.9280 -1.2500 0.0000 C.3 1 <1> 0.0000 20 C 8.9280 -0.2500 0.0000 C.3 1 <1> 0.0000 21 O 9.7940 -1.7500 0.0000 O.3 1 <1> 0.0000 22 C 8.0620 -2.7500 0.0000 C.3 1 <1> 0.0000 23 C 9.0580 -2.6630 0.0000 C.3 1 <1> 0.0000 24 C 7.1960 -3.2500 0.0000 C.2 1 <1> 0.0000 25 C 6.3300 -2.7500 0.0000 C.2 1 <1> 0.0000 26 C 5.4640 -3.2500 0.0000 C.2 1 <1> 0.0000 27 C 4.5980 -2.7500 0.0000 C.3 1 <1> 0.0000 28 C 3.7320 -3.2500 0.0000 C.3 1 <1> 0.0000 29 C 4.5980 -1.7500 0.0000 C.3 1 <1> 0.0000 30 O 5.4640 -4.2500 0.0000 O.2 1 <1> 0.0000 31 O 8.7690 -3.4570 0.0000 O.3 1 <1> 0.0000 32 C 6.3300 1.2500 0.0000 C.3 1 <1> 0.0000 33 C 5.4640 -1.2500 0.0000 C.3 1 <1> 0.0000 34 C 6.4640 -1.2500 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 13 1 3 2 3 1 4 2 12 1 5 3 4 1 6 3 11 1 7 4 5 1 8 4 8 1 9 5 6 1 10 6 7 1 11 6 12 1 12 8 9 1 13 8 10 1 14 13 14 1 15 13 33 1 16 14 15 1 17 14 32 1 18 15 16 2 19 15 17 1 20 17 18 1 21 18 19 1 22 18 22 1 23 19 20 1 24 19 21 1 25 22 23 1 26 22 24 1 27 22 31 1 28 24 25 2 29 25 26 1 30 26 27 1 31 26 30 2 32 27 28 1 33 27 29 1 34 29 33 1 35 33 34 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE tirandamycin B 31 34 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.7430 0.2550 0.0000 O.3 1 <1> 0.0000 2 C 2.6390 1.2500 0.0000 C.3 1 <1> 0.0000 3 C 2.7430 2.2440 0.0000 C.2 1 <1> 0.0000 4 C 5.3460 3.0520 0.0000 C.3 1 <1> 0.0000 5 C 7.2110 2.6040 0.0000 C.3 1 <1> 0.0000 6 C 7.7550 3.4430 0.0000 C.3 1 <1> 0.0000 7 C 7.5690 1.6710 0.0000 C.3 1 <1> 0.0000 8 C 8.5350 1.4120 0.0000 C.3 1 <1> 0.0000 9 C 8.7940 0.4460 0.0000 C.2 1 <1> 0.0000 10 C 9.7600 0.1870 0.0000 C.2 1 <1> 0.0000 11 C 10.0190 -0.7790 0.0000 C.2 1 <1> 0.0000 12 C 10.9850 -1.0380 0.0000 C.2 1 <1> 0.0000 13 C 11.2430 -2.0030 0.0000 C.2 1 <1> 0.0000 14 C 12.2090 -2.2620 0.0000 C.2 1 <1> 0.0000 15 C 12.9860 -1.6330 0.0000 C.2 1 <1> 0.0000 16 N 13.8250 -2.1780 0.0000 N.am 1 <1> 0.0000 17 C 13.5660 -3.1440 0.0000 C.3 1 <1> 0.0000 18 O 12.9340 -0.6340 0.0000 O.2 1 <1> 0.0000 19 C 12.5680 -3.1960 0.0000 C.2 1 <1> 0.0000 20 O 12.0230 -4.0350 0.0000 O.2 1 <1> 0.0000 21 O 10.5360 -2.7110 0.0000 O.3 1 <1> 0.0000 22 C 10.4670 0.8940 0.0000 C.3 1 <1> 0.0000 23 C 9.2420 2.1190 0.0000 C.3 1 <1> 0.0000 24 O 6.7920 1.0410 0.0000 O.3 1 <1> 0.0000 25 C 5.0870 2.0860 0.0000 C.3 1 <1> 0.0000 26 C 4.8280 1.1200 0.0000 C.3 1 <1> 0.0000 27 O 4.6100 4.0350 0.0000 O.3 1 <1> 0.0000 28 O 2.0000 2.9130 0.0000 O.2 1 <1> 0.0000 29 C 3.5520 0.8430 0.0000 C.3 1 <1> 0.0000 30 C 4.4660 0.4360 0.0000 C.3 1 <1> 0.0000 31 O 4.5700 -0.5580 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 29 1 3 2 3 1 4 2 29 1 5 3 4 1 6 3 28 2 7 4 5 1 8 4 27 1 9 5 6 1 10 5 7 1 11 7 8 1 12 7 24 1 13 8 9 1 14 8 23 1 15 9 10 2 16 10 11 1 17 10 22 1 18 11 12 2 19 12 13 1 20 13 14 2 21 13 21 1 22 14 15 1 23 14 19 1 24 15 16 am 25 15 18 2 26 16 17 1 27 17 19 1 28 19 20 2 29 24 25 1 30 25 26 1 31 25 27 1 32 25 29 1 33 29 30 1 34 30 31 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE methyl ester of 4-deacetyl-griseusin B 30 33 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0310 -3.8460 0.0000 C.3 1 <1> 0.0000 2 O 0.2890 -2.8800 0.0000 O.3 1 <1> 0.0000 3 C -0.4180 -2.1730 0.0000 C.2 1 <1> 0.0000 4 C -0.1590 -1.2070 0.0000 C.3 1 <1> 0.0000 5 C -0.8660 -0.5000 0.0000 C.3 1 <1> 0.0000 6 C -1.7320 0.0000 0.0000 C.3 1 <1> 0.0000 7 C -1.7320 1.0000 0.0000 C.2 1 <1> 0.0000 8 C -0.8660 1.5000 0.0000 C.2 1 <1> 0.0000 9 C 0.0000 1.0000 0.0000 C.3 1 <1> 0.0000 10 O 0.0000 2.0000 0.0000 O.3 1 <1> 0.0000 11 C 0.8660 2.5000 0.0000 C.3 1 <1> 0.0000 12 C 1.7320 2.0000 0.0000 C.3 1 <1> 0.0000 13 C 1.7320 1.0000 0.0000 C.3 1 <1> 0.0000 14 O 2.7320 1.0000 0.0000 O.3 1 <1> 0.0000 15 C 0.3660 3.3660 0.0000 C.3 1 <1> 0.0000 16 C 0.8660 0.5000 0.0000 C.3 1 <1> 0.0000 17 O 1.3660 -0.3660 0.0000 O.3 1 <1> 0.0000 18 C -0.8660 2.5000 0.0000 C.2 1 <1> 0.0000 19 C -1.7320 3.0000 0.0000 C.ar 1 <1> 0.0000 20 C -1.7320 4.0000 0.0000 C.ar 1 <1> 0.0000 21 C -2.5980 4.5000 0.0000 C.ar 1 <1> 0.0000 22 C -3.4640 4.0000 0.0000 C.ar 1 <1> 0.0000 23 C -3.4640 3.0000 0.0000 C.ar 1 <1> 0.0000 24 O -0.8660 4.5000 0.0000 O.3 1 <1> 0.0000 25 C -2.5980 2.5000 0.0000 C.ar 1 <1> 0.0000 26 O 0.0000 3.0000 0.0000 O.2 1 <1> 0.0000 27 C -2.5980 1.5000 0.0000 C.2 1 <1> 0.0000 28 O -3.4640 1.0000 0.0000 O.2 1 <1> 0.0000 29 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 30 O -1.3840 -2.4320 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 30 2 5 4 5 1 6 5 6 1 7 5 29 1 8 6 7 1 9 7 8 2 10 7 27 1 11 8 9 1 12 8 18 1 13 9 10 1 14 9 16 1 15 9 29 1 16 10 11 1 17 11 12 1 18 11 15 1 19 12 13 1 20 13 14 1 21 13 16 1 22 16 17 1 23 18 19 1 24 18 26 2 25 19 20 ar 26 19 25 ar 27 20 21 ar 28 20 24 1 29 21 22 ar 30 22 23 ar 31 23 25 ar 32 25 27 1 33 27 28 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Gutolactone 34 38 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.7980 0.9400 0.0000 O.3 1 <1> 0.0000 2 C 6.3980 0.2480 0.0000 C.3 1 <1> 0.0000 3 C 6.5110 -0.3560 0.0000 C.3 1 <1> 0.0000 4 C 6.5270 -1.3970 0.0000 C.3 1 <1> 0.0000 5 C 5.6290 -1.9250 0.0000 C.3 1 <1> 0.0000 6 C 4.7270 -1.4040 0.0000 C.3 1 <1> 0.0000 7 C 3.7910 -1.9540 0.0000 C.2 1 <1> 0.0000 8 C 3.7950 -2.9540 0.0000 C.3 1 <1> 0.0000 9 C 2.8520 -1.4120 0.0000 C.2 1 <1> 0.0000 10 C 2.8600 -0.3270 0.0000 C.2 1 <1> 0.0000 11 C 3.8080 0.2010 0.0000 C.3 1 <1> 0.0000 12 O 3.8270 1.2010 0.0000 O.3 1 <1> 0.0000 13 O 2.0000 0.1830 0.0000 O.2 1 <1> 0.0000 14 C 4.7350 -0.3630 0.0000 C.3 1 <1> 0.0000 15 C 4.4000 0.5800 0.0000 C.3 1 <1> 0.0000 16 O 7.4250 -1.9060 0.0000 O.3 1 <1> 0.0000 17 C 8.3110 -1.3760 0.0000 C.2 1 <1> 0.0000 18 C 8.2870 -0.3440 0.0000 C.3 1 <1> 0.0000 19 O 9.1390 0.1800 0.0000 O.3 1 <1> 0.0000 20 C 10.0180 -0.2960 0.0000 C.2 1 <1> 0.0000 21 C 10.8700 0.2270 0.0000 C.2 1 <1> 0.0000 22 C 11.7500 -0.2490 0.0000 C.2 1 <1> 0.0000 23 C 11.7770 -1.2490 0.0000 C.3 1 <1> 0.0000 24 C 12.6020 0.2740 0.0000 C.3 1 <1> 0.0000 25 O 10.0460 -1.2960 0.0000 O.2 1 <1> 0.0000 26 O 9.1870 -1.8590 0.0000 O.2 1 <1> 0.0000 27 C 7.3770 0.1440 0.0000 C.3 1 <1> 0.0000 28 C 5.6450 0.1440 0.0000 C.3 1 <1> 0.0000 29 C 5.6450 1.1440 0.0000 C.3 1 <1> 0.0000 30 C 6.5110 1.6440 0.0000 C.3 1 <1> 0.0000 31 O 6.5110 2.6440 0.0000 O.3 1 <1> 0.0000 32 O 4.7790 1.6440 0.0000 O.3 1 <1> 0.0000 33 C 7.3770 1.1440 0.0000 C.3 1 <1> 0.0000 34 C 7.8770 2.0100 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 33 1 3 2 3 1 4 3 4 1 5 3 27 1 6 3 28 1 7 4 5 1 8 4 16 1 9 5 6 1 10 6 7 1 11 6 14 1 12 7 8 1 13 7 9 2 14 9 10 1 15 10 11 1 16 10 13 2 17 11 12 1 18 11 14 1 19 14 15 1 20 14 28 1 21 16 17 1 22 17 18 1 23 17 26 2 24 18 19 1 25 18 27 1 26 19 20 1 27 20 21 1 28 20 25 2 29 21 22 2 30 22 23 1 31 22 24 1 32 27 33 1 33 28 29 1 34 29 30 1 35 29 32 1 36 30 31 1 37 30 33 1 38 33 34 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE mitomycin C 24 27 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.1060 1.0890 0.0000 O.3 1 <1> 0.0000 2 C 8.0200 1.4960 0.0000 C.3 1 <1> 0.0000 3 C 6.2970 1.6770 0.0000 C.3 1 <1> 0.0000 4 C 5.9870 0.7320 0.0000 C.3 1 <1> 0.0000 5 C 6.5740 -0.0780 0.0000 C.3 1 <1> 0.0000 6 O 6.1650 -0.9910 0.0000 O.3 1 <1> 0.0000 7 C 6.7520 -1.8010 0.0000 C.2 1 <1> 0.0000 8 N 6.3430 -2.7140 0.0000 N.am 1 <1> 0.0000 9 O 7.7460 -1.6980 0.0000 O.2 1 <1> 0.0000 10 C 4.9930 0.7330 0.0000 C.2 1 <1> 0.0000 11 C 4.3130 -0.0480 0.0000 C.2 1 <1> 0.0000 12 C 3.2980 0.1590 0.0000 C.2 1 <1> 0.0000 13 C 2.9780 1.1440 0.0000 C.2 1 <1> 0.0000 14 C 2.0000 1.3540 0.0000 C.3 1 <1> 0.0000 15 C 3.6760 1.9080 0.0000 C.2 1 <1> 0.0000 16 O 3.3770 2.8630 0.0000 O.2 1 <1> 0.0000 17 N 2.6330 -0.5870 0.0000 N.pl3 1 <1> 0.0000 18 O 4.6340 -0.9950 0.0000 O.2 1 <1> 0.0000 19 C 4.6850 1.6780 0.0000 C.2 1 <1> 0.0000 20 C 7.1060 2.2650 0.0000 C.3 1 <1> 0.0000 21 C 6.7970 3.2160 0.0000 C.3 1 <1> 0.0000 22 C 5.7970 3.2160 0.0000 C.3 1 <1> 0.0000 23 N 7.7760 3.0080 0.0000 N.3 1 <1> 0.0000 24 N 5.4880 2.2650 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 20 1 5 3 24 1 6 4 5 1 7 4 10 1 8 5 6 1 9 6 7 1 10 7 8 am 11 7 9 2 12 10 11 1 13 10 19 2 14 11 12 1 15 11 18 2 16 12 13 2 17 12 17 1 18 13 14 1 19 13 15 1 20 15 16 2 21 15 19 1 22 19 24 1 23 20 21 1 24 20 23 1 25 21 22 1 26 21 23 1 27 22 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Mensacarcin 30 34 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.3100 0.3000 0.0000 O.3 1 <1> 0.0000 2 C 4.3110 1.3000 0.0000 C.3 1 <1> 0.0000 3 C 4.3110 2.3000 0.0000 C.2 1 <1> 0.0000 4 C 5.1770 2.8000 0.0000 C.ar 1 <1> 0.0000 5 C 5.1610 3.8420 0.0000 C.ar 1 <1> 0.0000 6 C 6.0590 4.3690 0.0000 C.ar 1 <1> 0.0000 7 C 6.9610 3.8480 0.0000 C.ar 1 <1> 0.0000 8 C 6.9530 2.8070 0.0000 C.ar 1 <1> 0.0000 9 O 7.8130 2.2970 0.0000 O.3 1 <1> 0.0000 10 C 8.6850 2.7870 0.0000 C.3 1 <1> 0.0000 11 C 6.0430 2.3000 0.0000 C.ar 1 <1> 0.0000 12 C 6.0430 1.3000 0.0000 C.3 1 <1> 0.0000 13 O 6.9090 0.8000 0.0000 O.3 1 <1> 0.0000 14 C 7.7750 1.3000 0.0000 C.3 1 <1> 0.0000 15 O 3.4450 2.8000 0.0000 O.2 1 <1> 0.0000 16 C 3.4010 0.7930 0.0000 C.3 1 <1> 0.0000 17 C 3.3930 -0.2480 0.0000 C.3 1 <1> 0.0000 18 C 2.5250 -0.7450 0.0000 C.3 1 <1> 0.0000 19 C 4.2950 -0.7690 0.0000 C.3 1 <1> 0.0000 20 C 3.7980 -1.6370 0.0000 C.2 1 <1> 0.0000 21 C 4.3010 -2.5010 0.0000 C.3 1 <1> 0.0000 22 C 4.3050 -3.5010 0.0000 C.3 1 <1> 0.0000 23 C 3.8090 -4.3690 0.0000 C.3 1 <1> 0.0000 24 O 5.1690 -2.9980 0.0000 O.3 1 <1> 0.0000 25 O 2.7980 -1.6410 0.0000 O.2 1 <1> 0.0000 26 C 5.1930 -0.2420 0.0000 C.3 1 <1> 0.0000 27 O 6.0640 -0.7320 0.0000 O.3 1 <1> 0.0000 28 O 4.7980 -1.6330 0.0000 O.3 1 <1> 0.0000 29 O 2.5400 1.3030 0.0000 O.3 1 <1> 0.0000 30 C 5.1770 0.8000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 30 1 3 2 3 1 4 2 16 1 5 2 30 1 6 3 4 1 7 3 15 2 8 4 5 ar 9 4 11 ar 10 5 6 ar 11 6 7 ar 12 7 8 ar 13 8 9 1 14 8 11 ar 15 9 10 1 16 11 12 1 17 12 13 1 18 12 30 1 19 13 14 1 20 16 17 1 21 16 29 1 22 17 18 1 23 17 19 1 24 19 20 1 25 19 26 1 26 19 28 1 27 20 21 1 28 20 25 2 29 21 22 1 30 21 24 1 31 22 23 1 32 22 24 1 33 26 27 1 34 26 30 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Sapurimycin 34 38 1 0 0 SMALL NO_CHARGES @ATOM 1 O 9.7760 -3.1330 0.0000 O.3 1 <1> 0.0000 2 C 9.2660 -2.2720 0.0000 C.3 1 <1> 0.0000 3 C 9.2550 -1.2720 0.0000 C.2 1 <1> 0.0000 4 C 10.1150 -0.7630 0.0000 C.2 1 <1> 0.0000 5 C 10.9870 -1.2520 0.0000 C.3 1 <1> 0.0000 6 C 8.7760 -3.1440 0.0000 C.3 1 <1> 0.0000 7 C 8.7880 -4.1440 0.0000 C.3 1 <1> 0.0000 8 C 7.9040 -2.6540 0.0000 C.2 1 <1> 0.0000 9 C 6.9690 -3.2040 0.0000 C.2 1 <1> 0.0000 10 C 6.0290 -2.6620 0.0000 C.2 1 <1> 0.0000 11 C 6.0380 -1.5760 0.0000 C.ar 1 <1> 0.0000 12 C 5.1360 -1.0560 0.0000 C.ar 1 <1> 0.0000 13 C 4.2680 -1.5520 0.0000 C.3 1 <1> 0.0000 14 C 3.4040 -1.0490 0.0000 C.2 1 <1> 0.0000 15 O 3.4080 -0.0490 0.0000 O.2 1 <1> 0.0000 16 O 2.5360 -1.5460 0.0000 O.3 1 <1> 0.0000 17 C 5.1440 -0.0140 0.0000 C.ar 1 <1> 0.0000 18 C 6.0540 0.4930 0.0000 C.ar 1 <1> 0.0000 19 C 6.0540 1.4930 0.0000 C.2 1 <1> 0.0000 20 C 6.9200 1.9930 0.0000 C.ar 1 <1> 0.0000 21 C 6.9040 3.0340 0.0000 C.ar 1 <1> 0.0000 22 C 7.8020 3.5620 0.0000 C.ar 1 <1> 0.0000 23 C 8.7040 3.0410 0.0000 C.ar 1 <1> 0.0000 24 C 8.6960 2.0000 0.0000 C.ar 1 <1> 0.0000 25 O 9.5560 1.4900 0.0000 O.3 1 <1> 0.0000 26 O 6.0320 3.5240 0.0000 O.3 1 <1> 0.0000 27 C 7.7860 1.4930 0.0000 C.ar 1 <1> 0.0000 28 C 7.7860 0.4930 0.0000 C.2 1 <1> 0.0000 29 O 8.6520 -0.0070 0.0000 O.2 1 <1> 0.0000 30 O 5.1880 1.9930 0.0000 O.2 1 <1> 0.0000 31 C 6.9200 -0.0070 0.0000 C.ar 1 <1> 0.0000 32 C 6.9360 -1.0490 0.0000 C.ar 1 <1> 0.0000 33 O 5.1620 -3.1580 0.0000 O.2 1 <1> 0.0000 34 O 7.8880 -1.5690 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 6 1 5 3 4 2 6 4 5 1 7 6 7 1 8 6 8 1 9 8 9 2 10 8 34 1 11 9 10 1 12 10 11 1 13 10 33 2 14 11 12 ar 15 11 32 ar 16 12 13 1 17 12 17 ar 18 13 14 1 19 14 15 2 20 14 16 1 21 17 18 ar 22 18 19 1 23 18 31 ar 24 19 20 1 25 19 30 2 26 20 21 ar 27 20 27 ar 28 21 22 ar 29 21 26 1 30 22 23 ar 31 23 24 ar 32 24 25 1 33 24 27 ar 34 27 28 1 35 28 29 2 36 28 31 1 37 31 32 ar 38 32 34 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 5-Deoxyenterocin 31 35 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1650 -2.9430 0.0000 O.3 1 <1> 0.0000 2 C 5.9580 -2.9430 0.0000 C.2 1 <1> 0.0000 3 C 6.2030 -2.1890 0.0000 C.3 1 <1> 0.0000 4 C 6.8920 -1.5290 0.0000 C.3 1 <1> 0.0000 5 C 7.8920 -1.5640 0.0000 C.2 1 <1> 0.0000 6 C 8.4220 -0.7160 0.0000 C.ar 1 <1> 0.0000 7 C 9.4210 -0.7500 0.0000 C.ar 1 <1> 0.0000 8 C 9.9510 0.0980 0.0000 C.ar 1 <1> 0.0000 9 C 9.4810 0.9810 0.0000 C.ar 1 <1> 0.0000 10 C 8.4820 1.0150 0.0000 C.ar 1 <1> 0.0000 11 C 7.9520 0.1670 0.0000 C.ar 1 <1> 0.0000 12 O 8.3620 -2.4470 0.0000 O.2 1 <1> 0.0000 13 C 5.9580 -0.5020 0.0000 C.3 1 <1> 0.0000 14 C 6.2030 -1.2560 0.0000 C.3 1 <1> 0.0000 15 C 5.1650 -0.5020 0.0000 C.3 1 <1> 0.0000 16 C 4.5770 0.3070 0.0000 C.2 1 <1> 0.0000 17 C 4.9840 1.2210 0.0000 C.2 1 <1> 0.0000 18 C 4.3960 2.0300 0.0000 C.2 1 <1> 0.0000 19 C 3.4010 1.9250 0.0000 C.2 1 <1> 0.0000 20 C 2.9940 1.0120 0.0000 C.2 1 <1> 0.0000 21 O 2.0000 0.9070 0.0000 O.2 1 <1> 0.0000 22 O 4.8020 2.9430 0.0000 O.3 1 <1> 0.0000 23 C 4.2150 3.7520 0.0000 C.3 1 <1> 0.0000 24 O 3.5820 0.2030 0.0000 O.3 1 <1> 0.0000 25 O 6.3620 0.4130 0.0000 O.3 1 <1> 0.0000 26 C 4.9200 -1.2560 0.0000 C.3 1 <1> 0.0000 27 C 4.1950 -1.7410 0.0000 C.3 1 <1> 0.0000 28 O 4.1220 -0.6530 0.0000 O.3 1 <1> 0.0000 29 O 7.0500 -2.7210 0.0000 O.3 1 <1> 0.0000 30 O 6.5460 -3.7520 0.0000 O.2 1 <1> 0.0000 31 C 4.9200 -2.1890 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 31 1 3 2 3 1 4 2 30 2 5 3 4 1 6 3 26 1 7 3 29 1 8 4 5 1 9 4 13 1 10 5 6 1 11 5 12 2 12 6 7 ar 13 6 11 ar 14 7 8 ar 15 8 9 ar 16 9 10 ar 17 10 11 ar 18 13 14 1 19 13 15 1 20 13 25 1 21 14 31 1 22 15 16 1 23 15 26 1 24 16 17 2 25 16 24 1 26 17 18 1 27 18 19 2 28 18 22 1 29 19 20 1 30 20 21 2 31 20 24 1 32 22 23 1 33 26 27 1 34 26 28 1 35 27 31 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE FL-120B 31 35 1 0 0 SMALL USER_CHARGES @ATOM 1 O 6.4260 2.6070 0.0000 O.3 1 <1> 0.0000 2 C 6.4260 1.6060 0.0000 C.3 1 <1> 0.0000 3 C 6.4260 0.6060 0.0000 C.3 1 <1> 0.0000 4 C 5.5600 0.1060 0.0000 C.2 1 <1> 0.0000 5 C 5.3510 -0.8650 0.0000 C.2 1 <1> 0.0000 6 C 5.9720 -1.6940 0.0000 C.2 1 <1> 0.0000 7 C 5.5570 -2.6430 0.0000 C.2 1 <1> 0.0000 8 C 6.2040 -3.5060 0.0000 C.2 1 <1> 0.0000 9 C 5.7720 -4.4950 0.0000 C.2 1 <1> 0.0000 10 C 4.6990 -4.6060 0.0000 C.2 1 <1> 0.0000 11 C 4.0720 -3.7280 0.0000 C.2 1 <1> 0.0000 12 O 3.0770 -3.8210 0.0000 O.2 1 <1> 0.0000 13 C 4.5270 -2.7500 0.0000 C.2 1 <1> 0.0000 14 C 3.9260 -1.9070 0.0000 C.2 1 <1> 0.0000 15 O 2.9300 -2.0000 0.0000 O.3 1 <1> 0.0000 16 O 6.9650 -1.5790 0.0000 O.3 1 <1> 0.0000 17 C 4.3620 -0.9680 0.0000 C.2 1 <1> 0.0000 18 C 3.9570 -0.0610 0.0000 C.2 1 <1> 0.0000 19 N 2.9780 0.1460 0.0000 N.2 1 <1> 1.0000 20 N 2.0000 0.3520 0.0000 N.2 1 <1> -1.0000 21 C 4.6940 0.6060 0.0000 C.2 1 <1> 0.0000 22 C 4.6940 1.6060 0.0000 C.3 1 <1> 0.0000 23 O 3.8280 2.1060 0.0000 O.3 1 <1> 0.0000 24 C 3.8280 3.1060 0.0000 C.2 1 <1> 0.0000 25 C 2.9620 3.6060 0.0000 C.3 1 <1> 0.0000 26 C 2.9620 4.6060 0.0000 C.3 1 <1> 0.0000 27 C 2.0960 3.1060 0.0000 C.3 1 <1> 0.0000 28 O 4.6940 3.6060 0.0000 O.2 1 <1> 0.0000 29 O 7.2920 0.1060 0.0000 O.3 1 <1> 0.0000 30 C 5.5600 2.1060 0.0000 C.3 1 <1> 0.0000 31 C 4.6940 2.6060 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 30 1 3 2 3 1 4 2 30 1 5 3 4 1 6 3 29 1 7 4 5 1 8 4 21 2 9 5 6 2 10 5 17 1 11 6 7 1 12 6 16 1 13 7 8 2 14 7 13 1 15 8 9 1 16 9 10 2 17 10 11 1 18 11 12 2 19 11 13 1 20 13 14 2 21 14 15 1 22 14 17 1 23 17 18 2 24 18 19 1 25 18 21 1 26 19 20 2 27 21 22 1 28 22 23 1 29 22 30 1 30 23 24 1 31 24 25 1 32 24 28 2 33 25 26 1 34 25 27 1 35 30 31 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Sultriecin 32 32 1 0 0 SMALL NO_CHARGES @ATOM 1 S 8.9280 -2.5000 0.0000 S.o2 1 <1> 0.0000 2 O 8.4280 -1.6340 0.0000 O.2 1 <1> 0.0000 3 O 9.7940 -2.0000 0.0000 O.2 1 <1> 0.0000 4 O 9.4280 -3.3660 0.0000 O.3 1 <1> 0.0000 5 O 8.0620 -3.0000 0.0000 O.3 1 <1> 0.0000 6 C 7.1960 -2.5000 0.0000 C.3 1 <1> 0.0000 7 C 6.3300 -3.0000 0.0000 C.3 1 <1> 0.0000 8 C 6.3300 -4.0000 0.0000 C.2 1 <1> 0.0000 9 C 5.4640 -4.5000 0.0000 C.2 1 <1> 0.0000 10 C 5.4640 -5.5000 0.0000 C.3 1 <1> 0.0000 11 C 4.5980 -6.0000 0.0000 C.3 1 <1> 0.0000 12 C 4.5980 -7.0000 0.0000 C.2 1 <1> 0.0000 13 C 5.4640 -7.5000 0.0000 C.2 1 <1> 0.0000 14 C 6.3300 -7.0000 0.0000 C.2 1 <1> 0.0000 15 O 7.1960 -7.5000 0.0000 O.2 1 <1> 0.0000 16 O 3.7320 -5.5000 0.0000 O.3 1 <1> 0.0000 17 O 6.3300 -6.0000 0.0000 O.3 1 <1> 0.0000 18 C 7.1960 -1.5000 0.0000 C.3 1 <1> 0.0000 19 C 8.0620 -1.0000 0.0000 C.3 1 <1> 0.0000 20 C 6.3300 -1.0000 0.0000 C.3 1 <1> 0.0000 21 C 6.3300 0.0000 0.0000 C.2 1 <1> 0.0000 22 C 5.4640 0.5000 0.0000 C.2 1 <1> 0.0000 23 C 5.4640 1.5000 0.0000 C.2 1 <1> 0.0000 24 C 4.5980 2.0000 0.0000 C.2 1 <1> 0.0000 25 C 4.5980 3.0000 0.0000 C.2 1 <1> 0.0000 26 C 3.7320 3.5000 0.0000 C.2 1 <1> 0.0000 27 C 3.7320 4.5000 0.0000 C.3 1 <1> 0.0000 28 C 2.8660 5.0000 0.0000 C.3 1 <1> 0.0000 29 C 2.8660 6.0000 0.0000 C.3 1 <1> 0.0000 30 C 2.0000 6.5000 0.0000 C.3 1 <1> 0.0000 31 C 2.0000 7.5000 0.0000 C.3 1 <1> 0.0000 32 O 5.4640 -1.5000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 6 18 1 8 7 8 1 9 8 9 2 10 9 10 1 11 10 11 1 12 10 17 1 13 11 12 1 14 11 16 1 15 12 13 2 16 13 14 1 17 14 15 2 18 14 17 1 19 18 19 1 20 18 20 1 21 20 21 1 22 20 32 1 23 21 22 2 24 22 23 1 25 23 24 2 26 24 25 1 27 25 26 2 28 26 27 1 29 27 28 1 30 28 29 1 31 29 30 1 32 30 31 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Azalomycin 33 36 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 13 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 18 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 19 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 20 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 21 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 22 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 23 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 24 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 25 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 26 S 0.0000 0.0000 0.0000 S.3 1 <1> 0.0000 27 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 28 N 0.0000 0.0000 0.0000 N.2 1 <1> 0.0000 29 N 0.0000 0.0000 0.0000 N.pl3 1 <1> 0.0000 30 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 31 N 0.0000 0.0000 0.0000 N.2 1 <1> 0.0000 32 N 0.0000 0.0000 0.0000 N.pl3 1 <1> 0.0000 33 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 17 1 5 3 33 1 6 4 5 1 7 5 6 1 8 5 22 1 9 6 7 1 10 6 11 1 11 6 21 1 12 7 8 1 13 8 9 1 14 9 10 1 15 9 20 1 16 10 11 1 17 10 15 1 18 10 16 1 19 11 12 1 20 12 13 2 21 12 14 1 22 14 15 1 23 16 17 1 24 16 19 1 25 17 18 1 26 22 23 1 27 23 24 2 28 23 25 1 29 25 26 1 30 26 27 1 31 27 28 2 32 27 31 1 33 28 29 1 34 29 30 1 35 30 31 2 36 30 32 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE furaquinocin J 30 32 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.8660 2.5000 0.0000 C.3 1 <1> 0.0000 2 O 0.8660 1.5000 0.0000 O.3 1 <1> 0.0000 3 C 0.0000 1.0000 0.0000 C.2 1 <1> 0.0000 4 C -0.8660 1.5000 0.0000 C.2 1 <1> 0.0000 5 C -1.7320 1.0000 0.0000 C.2 1 <1> 0.0000 6 C -1.7320 0.0000 0.0000 C.ar 1 <1> 0.0000 7 C -0.8660 -0.5000 0.0000 C.ar 1 <1> 0.0000 8 C -0.8660 -1.5000 0.0000 C.ar 1 <1> 0.0000 9 C -1.7320 -2.0000 0.0000 C.ar 1 <1> 0.0000 10 C -2.5980 -1.5000 0.0000 C.ar 1 <1> 0.0000 11 C -3.5490 -1.8090 0.0000 C.3 1 <1> 0.0000 12 C -4.2920 -2.4780 0.0000 C.3 1 <1> 0.0000 13 C -5.2430 -2.1690 0.0000 C.3 1 <1> 0.0000 14 C -5.9860 -2.8380 0.0000 C.2 1 <1> 0.0000 15 C -6.9380 -2.5290 0.0000 C.2 1 <1> 0.0000 16 C -7.6810 -3.1980 0.0000 C.2 1 <1> 0.0000 17 O -7.4730 -4.1760 0.0000 O.2 1 <1> 0.0000 18 N -8.6320 -2.8890 0.0000 N.am 1 <1> 0.0000 19 C -7.1450 -1.5510 0.0000 C.3 1 <1> 0.0000 20 O -3.6230 -3.2210 0.0000 O.3 1 <1> 0.0000 21 C -3.3410 -2.7870 0.0000 C.3 1 <1> 0.0000 22 C -4.1370 -1.0000 0.0000 C.3 1 <1> 0.0000 23 C -5.0030 -0.5000 0.0000 C.3 1 <1> 0.0000 24 O -3.5490 -0.1910 0.0000 O.3 1 <1> 0.0000 25 O -1.7320 -3.0000 0.0000 O.3 1 <1> 0.0000 26 C -2.5980 -0.5000 0.0000 C.ar 1 <1> 0.0000 27 O -2.5980 1.5000 0.0000 O.2 1 <1> 0.0000 28 C -0.8660 2.5000 0.0000 C.3 1 <1> 0.0000 29 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 30 O 0.8660 -0.5000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 29 1 5 4 5 1 6 4 28 1 7 5 6 1 8 5 27 2 9 6 7 ar 10 6 26 ar 11 7 8 ar 12 7 29 1 13 8 9 ar 14 9 10 ar 15 9 25 1 16 10 11 1 17 10 26 ar 18 11 12 1 19 11 21 1 20 11 22 1 21 12 13 1 22 12 20 1 23 13 14 1 24 14 15 2 25 15 16 1 26 15 19 1 27 16 17 2 28 16 18 am 29 22 23 1 30 22 24 1 31 24 26 1 32 29 30 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE furaquinocin I 30 32 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.8660 2.5000 0.0000 C.3 1 <1> 0.0000 2 O 0.8660 1.5000 0.0000 O.3 1 <1> 0.0000 3 C 0.0000 1.0000 0.0000 C.2 1 <1> 0.0000 4 C -0.8660 1.5000 0.0000 C.2 1 <1> 0.0000 5 C -1.7320 1.0000 0.0000 C.2 1 <1> 0.0000 6 C -1.7320 0.0000 0.0000 C.ar 1 <1> 0.0000 7 C -0.8660 -0.5000 0.0000 C.ar 1 <1> 0.0000 8 C -0.8660 -1.5000 0.0000 C.ar 1 <1> 0.0000 9 C -1.7320 -2.0000 0.0000 C.ar 1 <1> 0.0000 10 C -2.5980 -1.5000 0.0000 C.ar 1 <1> 0.0000 11 C -3.5490 -1.8090 0.0000 C.3 1 <1> 0.0000 12 C -4.2920 -2.4780 0.0000 C.3 1 <1> 0.0000 13 C -5.2430 -2.1690 0.0000 C.3 1 <1> 0.0000 14 C -5.9860 -2.8380 0.0000 C.2 1 <1> 0.0000 15 C -6.9380 -2.5290 0.0000 C.2 1 <1> 0.0000 16 C -7.6810 -3.1980 0.0000 C.2 1 <1> 0.0000 17 O -7.4730 -4.1760 0.0000 O.2 1 <1> 0.0000 18 O -8.6320 -2.8890 0.0000 O.3 1 <1> 0.0000 19 C -7.1450 -1.5510 0.0000 C.3 1 <1> 0.0000 20 O -3.6230 -3.2210 0.0000 O.3 1 <1> 0.0000 21 C -3.3410 -2.7870 0.0000 C.3 1 <1> 0.0000 22 C -4.1370 -1.0000 0.0000 C.3 1 <1> 0.0000 23 C -5.0030 -0.5000 0.0000 C.3 1 <1> 0.0000 24 O -3.5490 -0.1910 0.0000 O.3 1 <1> 0.0000 25 O -1.7320 -3.0000 0.0000 O.3 1 <1> 0.0000 26 C -2.5980 -0.5000 0.0000 C.ar 1 <1> 0.0000 27 O -2.5980 1.5000 0.0000 O.2 1 <1> 0.0000 28 C -0.8660 2.5000 0.0000 C.3 1 <1> 0.0000 29 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 30 O 0.8660 -0.5000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 29 1 5 4 5 1 6 4 28 1 7 5 6 1 8 5 27 2 9 6 7 ar 10 6 26 ar 11 7 8 ar 12 7 29 1 13 8 9 ar 14 9 10 ar 15 9 25 1 16 10 11 1 17 10 26 ar 18 11 12 1 19 11 21 1 20 11 22 1 21 12 13 1 22 12 20 1 23 13 14 1 24 14 15 2 25 15 16 1 26 15 19 1 27 16 17 2 28 16 18 1 29 22 23 1 30 22 24 1 31 24 26 1 32 29 30 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Phenazoviridin 32 35 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.9140 2.6520 0.0000 O.3 1 <1> 0.0000 2 C 8.0540 2.1420 0.0000 C.3 1 <1> 0.0000 3 C 7.1820 2.6320 0.0000 C.3 1 <1> 0.0000 4 C 7.1710 3.6310 0.0000 C.3 1 <1> 0.0000 5 C 8.0310 4.1410 0.0000 C.3 1 <1> 0.0000 6 O 8.0200 5.1410 0.0000 O.3 1 <1> 0.0000 7 O 6.2990 4.1210 0.0000 O.3 1 <1> 0.0000 8 O 6.3220 2.1220 0.0000 O.3 1 <1> 0.0000 9 O 8.0660 1.1420 0.0000 O.3 1 <1> 0.0000 10 C 7.2060 0.6320 0.0000 C.2 1 <1> 0.0000 11 C 7.2170 -0.3680 0.0000 C.ar 1 <1> 0.0000 12 C 8.1230 -0.8820 0.0000 C.ar 1 <1> 0.0000 13 C 8.1230 -1.9240 0.0000 C.ar 1 <1> 0.0000 14 C 7.2170 -2.4380 0.0000 C.ar 1 <1> 0.0000 15 C 6.3230 -1.9030 0.0000 C.ar 1 <1> 0.0000 16 N 5.4570 -2.4030 0.0000 N.ar 1 <1> 0.0000 17 C 4.5910 -1.9030 0.0000 C.ar 1 <1> 0.0000 18 C 3.6970 -2.4380 0.0000 C.ar 1 <1> 0.0000 19 C 2.7910 -1.9240 0.0000 C.ar 1 <1> 0.0000 20 C 2.7910 -0.8820 0.0000 C.ar 1 <1> 0.0000 21 C 3.6970 -0.3680 0.0000 C.ar 1 <1> 0.0000 22 C 3.7090 -3.4380 0.0000 C.3 1 <1> 0.0000 23 C 2.8490 -3.9480 0.0000 C.2 1 <1> 0.0000 24 C 2.8600 -4.9480 0.0000 C.2 1 <1> 0.0000 25 C 3.7320 -5.4380 0.0000 C.3 1 <1> 0.0000 26 C 2.0000 -5.4580 0.0000 C.3 1 <1> 0.0000 27 C 4.5910 -0.9030 0.0000 C.ar 1 <1> 0.0000 28 N 5.4570 -0.4030 0.0000 N.ar 1 <1> 0.0000 29 C 6.3230 -0.9030 0.0000 C.ar 1 <1> 0.0000 30 O 6.3340 1.1220 0.0000 O.2 1 <1> 0.0000 31 C 8.9030 3.6510 0.0000 C.3 1 <1> 0.0000 32 C 9.7630 4.1610 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 31 1 3 2 3 1 4 2 9 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 31 1 11 9 10 1 12 10 11 1 13 10 30 2 14 11 12 ar 15 11 29 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 29 ar 21 16 17 ar 22 17 18 ar 23 17 27 ar 24 18 19 ar 25 18 22 1 26 19 20 ar 27 20 21 ar 28 21 27 ar 29 22 23 1 30 23 24 2 31 24 25 1 32 24 26 1 33 27 28 ar 34 28 29 ar 35 31 32 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Lankacidins 33 34 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 1.3090 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 0.3090 0.0000 C.2 1 <1> 0.0000 3 C 4.5980 -0.1910 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 -0.6910 0.0000 C.3 1 <1> 0.0000 5 C 4.5980 -1.1910 0.0000 C.3 1 <1> 0.0000 6 C 5.4640 -1.6910 0.0000 C.2 1 <1> 0.0000 7 C 6.3300 -1.1910 0.0000 C.2 1 <1> 0.0000 8 C 7.2960 -1.4490 0.0000 C.2 1 <1> 0.0000 9 C 8.0030 -0.7420 0.0000 C.2 1 <1> 0.0000 10 C 8.9690 -1.0010 0.0000 C.3 1 <1> 0.0000 11 C 9.2280 -0.0350 0.0000 C.3 1 <1> 0.0000 12 C 8.7280 0.8310 0.0000 C.2 1 <1> 0.0000 13 C 7.7620 1.0900 0.0000 C.2 1 <1> 0.0000 14 C 7.1530 0.2960 0.0000 C.3 1 <1> 0.0000 15 C 7.2620 1.9560 0.0000 C.2 1 <1> 0.0000 16 C 6.2620 1.9560 0.0000 C.2 1 <1> 0.0000 17 C 5.7620 2.8220 0.0000 C.3 1 <1> 0.0000 18 C 4.5980 2.8090 0.0000 C.3 1 <1> 0.0000 19 O 6.3650 3.6200 0.0000 O.3 1 <1> 0.0000 20 O 9.4690 -1.8670 0.0000 O.3 1 <1> 0.0000 21 C 6.2000 -0.1990 0.0000 C.3 1 <1> 0.0000 22 N 3.7320 -1.6910 0.0000 N.am 1 <1> 0.0000 23 C 3.7320 -2.6910 0.0000 C.2 1 <1> 0.0000 24 C 2.8660 -3.1910 0.0000 C.2 1 <1> 0.0000 25 C 2.8660 -4.1910 0.0000 C.3 1 <1> 0.0000 26 O 2.0000 -2.6910 0.0000 O.2 1 <1> 0.0000 27 O 4.5980 -3.1910 0.0000 O.2 1 <1> 0.0000 28 C 3.7320 0.3090 0.0000 C.2 1 <1> 0.0000 29 C 3.7320 1.3090 0.0000 C.3 1 <1> 0.0000 30 C 2.8660 1.8090 0.0000 C.3 1 <1> 0.0000 31 O 2.8660 -0.1910 0.0000 O.2 1 <1> 0.0000 32 O 5.4640 -0.6910 0.0000 O.2 1 <1> 0.0000 33 C 4.5980 1.8090 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 33 1 3 2 3 1 4 2 32 2 5 3 4 1 6 3 5 1 7 3 28 1 8 5 6 1 9 5 22 1 10 6 7 2 11 7 8 1 12 7 21 1 13 8 9 2 14 9 10 1 15 10 11 1 16 10 20 1 17 11 12 1 18 12 13 2 19 13 14 1 20 13 15 1 21 15 16 2 22 16 17 1 23 17 18 1 24 17 19 1 25 18 33 1 26 22 23 am 27 23 24 1 28 23 27 2 29 24 25 1 30 24 26 2 31 28 29 1 32 28 31 2 33 29 30 1 34 29 33 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Aklaviketone 30 33 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.4970 0.0510 0.0000 O.3 1 <1> 0.0000 2 C 3.4970 0.0540 0.0000 C.3 1 <1> 0.0000 3 C 3.0000 -0.8130 0.0000 C.3 1 <1> 0.0000 4 C 2.0000 -0.8170 0.0000 C.3 1 <1> 0.0000 5 C 3.4970 1.0960 0.0000 C.3 1 <1> 0.0000 6 C 4.4030 1.6100 0.0000 C.2 1 <1> 0.0000 7 C 5.2970 1.0750 0.0000 C.ar 1 <1> 0.0000 8 C 6.1630 1.5750 0.0000 C.ar 1 <1> 0.0000 9 C 7.0290 1.0750 0.0000 C.ar 1 <1> 0.0000 10 C 7.9230 1.6100 0.0000 C.2 1 <1> 0.0000 11 C 8.8290 1.0960 0.0000 C.ar 1 <1> 0.0000 12 C 9.7600 1.6530 0.0000 C.ar 1 <1> 0.0000 13 C 10.7040 1.1180 0.0000 C.ar 1 <1> 0.0000 14 C 10.7040 0.0330 0.0000 C.ar 1 <1> 0.0000 15 C 9.7600 -0.5020 0.0000 C.ar 1 <1> 0.0000 16 O 9.7480 2.6530 0.0000 O.3 1 <1> 0.0000 17 C 8.8290 0.0540 0.0000 C.ar 1 <1> 0.0000 18 C 7.9230 -0.4590 0.0000 C.2 1 <1> 0.0000 19 O 7.9110 -1.4590 0.0000 O.2 1 <1> 0.0000 20 O 7.9110 2.6100 0.0000 O.2 1 <1> 0.0000 21 C 7.0290 0.0750 0.0000 C.ar 1 <1> 0.0000 22 C 6.1630 -0.4250 0.0000 C.ar 1 <1> 0.0000 23 O 6.1630 2.5750 0.0000 O.3 1 <1> 0.0000 24 C 5.2970 0.0750 0.0000 C.ar 1 <1> 0.0000 25 O 4.4140 2.6100 0.0000 O.2 1 <1> 0.0000 26 C 4.4030 -0.4590 0.0000 C.3 1 <1> 0.0000 27 C 4.4140 -1.4590 0.0000 C.2 1 <1> 0.0000 28 O 5.2860 -1.9490 0.0000 O.2 1 <1> 0.0000 29 O 3.5540 -1.9690 0.0000 O.3 1 <1> 0.0000 30 C 3.5660 -2.9690 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 26 1 5 3 4 1 6 5 6 1 7 6 7 1 8 6 25 2 9 7 8 ar 10 7 24 ar 11 8 9 ar 12 8 23 1 13 9 10 1 14 9 21 ar 15 10 11 1 16 10 20 2 17 11 12 ar 18 11 17 ar 19 12 13 ar 20 12 16 1 21 13 14 ar 22 14 15 ar 23 15 17 ar 24 17 18 1 25 18 19 2 26 18 21 1 27 21 22 ar 28 22 24 ar 29 24 26 1 30 26 27 1 31 27 28 2 32 27 29 1 33 29 30 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Nogalonic acid 28 30 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.4140 2.4330 0.0000 O.3 1 <1> 0.0000 2 C 6.4260 1.4330 0.0000 C.ar 1 <1> 0.0000 3 C 7.3320 0.9190 0.0000 C.ar 1 <1> 0.0000 4 C 8.1960 1.4220 0.0000 C.2 1 <1> 0.0000 5 C 9.0640 0.9260 0.0000 C.3 1 <1> 0.0000 6 C 9.9280 1.4290 0.0000 C.2 1 <1> 0.0000 7 C 10.7960 0.9320 0.0000 C.3 1 <1> 0.0000 8 O 9.9240 2.4290 0.0000 O.2 1 <1> 0.0000 9 O 8.1920 2.4220 0.0000 O.2 1 <1> 0.0000 10 C 7.3320 -0.1220 0.0000 C.ar 1 <1> 0.0000 11 C 8.1960 -0.6260 0.0000 C.3 1 <1> 0.0000 12 C 8.1920 -1.6260 0.0000 C.2 1 <1> 0.0000 13 O 7.3240 -2.1220 0.0000 O.2 1 <1> 0.0000 14 O 9.0560 -2.1290 0.0000 O.3 1 <1> 0.0000 15 C 6.4260 -0.6360 0.0000 C.ar 1 <1> 0.0000 16 C 5.5320 -0.1020 0.0000 C.ar 1 <1> 0.0000 17 C 4.6660 -0.6020 0.0000 C.2 1 <1> 0.0000 18 C 3.8000 -0.1020 0.0000 C.ar 1 <1> 0.0000 19 C 2.9060 -0.6360 0.0000 C.ar 1 <1> 0.0000 20 C 2.0000 -0.1220 0.0000 C.ar 1 <1> 0.0000 21 C 2.0000 0.9190 0.0000 C.ar 1 <1> 0.0000 22 C 2.9060 1.4330 0.0000 C.ar 1 <1> 0.0000 23 O 2.9180 2.4330 0.0000 O.3 1 <1> 0.0000 24 C 3.8000 0.8980 0.0000 C.ar 1 <1> 0.0000 25 C 4.6660 1.3980 0.0000 C.2 1 <1> 0.0000 26 O 4.6660 2.3980 0.0000 O.2 1 <1> 0.0000 27 O 4.6660 -1.6020 0.0000 O.2 1 <1> 0.0000 28 C 5.5320 0.8980 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 28 ar 4 3 4 1 5 3 10 ar 6 4 5 1 7 4 9 2 8 5 6 1 9 6 7 1 10 6 8 2 11 10 11 1 12 10 15 ar 13 11 12 1 14 12 13 2 15 12 14 1 16 15 16 ar 17 16 17 1 18 16 28 ar 19 17 18 1 20 17 27 2 21 18 19 ar 22 18 24 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 23 1 27 22 24 ar 28 24 25 1 29 25 26 2 30 25 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Ekatetrone 27 30 1 0 0 SMALL NO_CHARGES @ATOM 1 O 9.2070 -0.4090 0.0000 O.3 1 <1> 0.0000 2 C 9.2070 -1.4940 0.0000 C.2 1 <1> 0.0000 3 C 8.2630 -2.0300 0.0000 C.3 1 <1> 0.0000 4 C 7.3320 -1.4730 0.0000 C.ar 1 <1> 0.0000 5 C 6.4260 -1.9870 0.0000 C.ar 1 <1> 0.0000 6 C 5.5320 -1.4520 0.0000 C.ar 1 <1> 0.0000 7 C 4.6660 -1.9520 0.0000 C.2 1 <1> 0.0000 8 C 3.8000 -1.4520 0.0000 C.ar 1 <1> 0.0000 9 C 2.9060 -1.9870 0.0000 C.ar 1 <1> 0.0000 10 C 2.0000 -1.4730 0.0000 C.ar 1 <1> 0.0000 11 C 2.0000 -0.4310 0.0000 C.ar 1 <1> 0.0000 12 C 2.9060 0.0830 0.0000 C.ar 1 <1> 0.0000 13 O 2.9180 1.0830 0.0000 O.3 1 <1> 0.0000 14 C 3.8000 -0.4520 0.0000 C.ar 1 <1> 0.0000 15 C 4.6660 0.0480 0.0000 C.2 1 <1> 0.0000 16 O 4.6660 1.0480 0.0000 O.2 1 <1> 0.0000 17 O 4.6660 -2.9520 0.0000 O.2 1 <1> 0.0000 18 C 5.5320 -0.4520 0.0000 C.ar 1 <1> 0.0000 19 C 6.4260 0.0830 0.0000 C.ar 1 <1> 0.0000 20 O 6.4140 1.0830 0.0000 O.3 1 <1> 0.0000 21 C 7.3320 -0.4310 0.0000 C.ar 1 <1> 0.0000 22 O 10.0710 -1.9980 0.0000 O.2 1 <1> 0.0000 23 C 8.2630 0.1260 0.0000 C.3 1 <1> 0.0000 24 C 8.2520 1.1260 0.0000 C.3 1 <1> 0.0000 25 C 9.1120 1.6360 0.0000 C.2 1 <1> 0.0000 26 N 9.1000 2.6360 0.0000 N.am 1 <1> 0.0000 27 O 9.9840 1.1460 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 23 1 3 2 3 1 4 2 22 2 5 3 4 1 6 4 5 ar 7 4 21 ar 8 5 6 ar 9 6 7 1 10 6 18 ar 11 7 8 1 12 7 17 2 13 8 9 ar 14 8 14 ar 15 9 10 ar 16 10 11 ar 17 11 12 ar 18 12 13 1 19 12 14 ar 20 14 15 1 21 15 16 2 22 15 18 1 23 18 19 ar 24 19 20 1 25 19 21 ar 26 21 23 1 27 23 24 1 28 24 25 1 29 25 26 am 30 25 27 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE cephalexin 24 26 1 0 0 SMALL NO_CHARGES @ATOM 1 S 3.7320 -1.0250 0.0000 S.3 1 <1> 0.0000 2 C 2.8660 -0.5250 0.0000 C.3 1 <1> 0.0000 3 C 2.8660 0.4750 0.0000 C.2 1 <1> 0.0000 4 C 2.0000 0.9750 0.0000 C.3 1 <1> 0.0000 5 C 3.7320 0.9750 0.0000 C.2 1 <1> 0.0000 6 C 3.7320 1.9750 0.0000 C.2 1 <1> 0.0000 7 O 4.5980 2.4750 0.0000 O.2 1 <1> 0.0000 8 O 2.8660 2.4750 0.0000 O.3 1 <1> 0.0000 9 N 4.5980 0.4750 0.0000 N.am 1 <1> 0.0000 10 C 5.6060 0.4790 0.0000 C.2 1 <1> 0.0000 11 C 5.6060 -0.5300 0.0000 C.3 1 <1> 0.0000 12 N 6.3120 -1.2380 0.0000 N.am 1 <1> 0.0000 13 C 7.2780 -0.9810 0.0000 C.2 1 <1> 0.0000 14 C 7.9840 -1.6900 0.0000 C.3 1 <1> 0.0000 15 C 8.9510 -1.4330 0.0000 C.ar 1 <1> 0.0000 16 C 9.6560 -2.1420 0.0000 C.ar 1 <1> 0.0000 17 C 10.6230 -1.8850 0.0000 C.ar 1 <1> 0.0000 18 C 10.8840 -0.9190 0.0000 C.ar 1 <1> 0.0000 19 C 10.1780 -0.2110 0.0000 C.ar 1 <1> 0.0000 20 C 9.2110 -0.4680 0.0000 C.ar 1 <1> 0.0000 21 N 7.7230 -2.6550 0.0000 N.3 1 <1> 0.0000 22 O 7.5390 -0.0160 0.0000 O.2 1 <1> 0.0000 23 O 6.3120 1.1870 0.0000 O.2 1 <1> 0.0000 24 C 4.5980 -0.5250 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 24 1 3 2 3 1 4 3 4 1 5 3 5 2 6 5 6 1 7 5 9 1 8 6 7 2 9 6 8 1 10 9 10 am 11 9 24 1 12 10 11 1 13 10 23 2 14 11 12 1 15 11 24 1 16 12 13 am 17 13 14 1 18 13 22 2 19 14 15 1 20 14 21 1 21 15 16 ar 22 15 20 ar 23 16 17 ar 24 17 18 ar 25 18 19 ar 26 19 20 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Atramycin B 33 37 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8830 3.2020 0.0000 O.3 1 <1> 0.0000 2 C 3.7550 2.7120 0.0000 C.3 1 <1> 0.0000 3 C 4.6150 3.2220 0.0000 C.3 1 <1> 0.0000 4 C 4.6040 4.2220 0.0000 C.3 1 <1> 0.0000 5 C 3.7320 4.7120 0.0000 C.3 1 <1> 0.0000 6 O 3.7200 5.7120 0.0000 O.3 1 <1> 0.0000 7 O 5.4640 4.7320 0.0000 O.3 1 <1> 0.0000 8 O 5.4870 2.7320 0.0000 O.3 1 <1> 0.0000 9 O 3.7670 1.7120 0.0000 O.3 1 <1> 0.0000 10 C 4.6380 1.2220 0.0000 C.ar 1 <1> 0.0000 11 C 5.5360 1.7500 0.0000 C.ar 1 <1> 0.0000 12 C 6.4380 1.2290 0.0000 C.ar 1 <1> 0.0000 13 C 6.4300 0.1880 0.0000 C.ar 1 <1> 0.0000 14 C 5.5200 -0.3190 0.0000 C.ar 1 <1> 0.0000 15 C 5.5200 -1.3190 0.0000 C.2 1 <1> 0.0000 16 C 4.6540 -1.8190 0.0000 C.ar 1 <1> 0.0000 17 C 3.7880 -1.3190 0.0000 C.ar 1 <1> 0.0000 18 C 2.8780 -1.8260 0.0000 C.ar 1 <1> 0.0000 19 C 2.8700 -2.8680 0.0000 C.ar 1 <1> 0.0000 20 C 3.7720 -3.3880 0.0000 C.ar 1 <1> 0.0000 21 C 3.7640 -4.4730 0.0000 C.3 1 <1> 0.0000 22 C 4.7040 -5.0160 0.0000 C.3 1 <1> 0.0000 23 C 4.7080 -6.0160 0.0000 C.3 1 <1> 0.0000 24 C 5.6390 -4.4660 0.0000 C.3 1 <1> 0.0000 25 C 5.6220 -3.3810 0.0000 C.2 1 <1> 0.0000 26 O 6.4790 -2.8650 0.0000 O.2 1 <1> 0.0000 27 C 3.7880 -0.3190 0.0000 C.2 1 <1> 0.0000 28 O 2.9220 0.1810 0.0000 O.2 1 <1> 0.0000 29 C 4.6700 -2.8610 0.0000 C.ar 1 <1> 0.0000 30 O 6.3860 -1.8190 0.0000 O.2 1 <1> 0.0000 31 C 4.6540 0.1810 0.0000 C.ar 1 <1> 0.0000 32 C 2.8720 4.2020 0.0000 C.3 1 <1> 0.0000 33 C 2.0000 4.6920 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 32 1 3 2 3 1 4 2 9 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 7 1 9 5 6 1 10 5 32 1 11 9 10 1 12 10 11 ar 13 10 31 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 1 18 14 31 ar 19 15 16 1 20 15 30 2 21 16 17 ar 22 16 29 ar 23 17 18 ar 24 17 27 1 25 18 19 ar 26 19 20 ar 27 20 21 1 28 20 29 ar 29 21 22 1 30 22 23 1 31 22 24 1 32 24 25 1 33 25 26 2 34 25 29 1 35 27 28 2 36 27 31 1 37 32 33 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Griseolutein B 25 27 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.2750 1.4420 0.0000 O.3 1 <1> 0.0000 2 C 7.2630 2.4420 0.0000 C.3 1 <1> 0.0000 3 C 8.1230 2.9510 0.0000 C.3 1 <1> 0.0000 4 O 8.1120 3.9510 0.0000 O.3 1 <1> 0.0000 5 O 6.3910 2.9310 0.0000 O.3 1 <1> 0.0000 6 C 6.4140 0.9320 0.0000 C.3 1 <1> 0.0000 7 C 6.4260 -0.0680 0.0000 C.ar 1 <1> 0.0000 8 C 7.3320 -0.5820 0.0000 C.ar 1 <1> 0.0000 9 C 7.3320 -1.6240 0.0000 C.ar 1 <1> 0.0000 10 C 6.4260 -2.1380 0.0000 C.ar 1 <1> 0.0000 11 C 5.5320 -1.6030 0.0000 C.ar 1 <1> 0.0000 12 N 4.6660 -2.1030 0.0000 N.ar 1 <1> 0.0000 13 C 3.8000 -1.6030 0.0000 C.ar 1 <1> 0.0000 14 C 2.9060 -2.1380 0.0000 C.ar 1 <1> 0.0000 15 C 2.9180 -3.1380 0.0000 C.2 1 <1> 0.0000 16 O 3.7890 -3.6280 0.0000 O.2 1 <1> 0.0000 17 O 2.0570 -3.6480 0.0000 O.3 1 <1> 0.0000 18 C 2.0000 -1.6240 0.0000 C.ar 1 <1> 0.0000 19 C 2.0000 -0.5820 0.0000 C.ar 1 <1> 0.0000 20 C 2.9060 -0.0680 0.0000 C.ar 1 <1> 0.0000 21 C 3.8000 -0.6030 0.0000 C.ar 1 <1> 0.0000 22 N 4.6660 -0.1030 0.0000 N.ar 1 <1> 0.0000 23 O 6.4140 -3.1380 0.0000 O.3 1 <1> 0.0000 24 C 7.2750 -3.6480 0.0000 C.3 1 <1> 0.0000 25 C 5.5320 -0.6030 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 5 1 5 3 4 1 6 6 7 1 7 7 8 ar 8 7 25 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 10 23 1 13 11 12 ar 14 11 25 ar 15 12 13 ar 16 13 14 ar 17 13 21 ar 18 14 15 1 19 14 18 ar 20 15 16 2 21 15 17 1 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 25 ar 27 23 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Carpetimycin A 23 24 1 0 0 SMALL NO_CHARGES @ATOM 1 S 7.5580 0.2470 0.0000 S.o 1 <1> 0.0000 2 C 8.0580 1.1130 0.0000 C.2 1 <1> 0.0000 3 C 9.0580 1.1130 0.0000 C.2 1 <1> 0.0000 4 N 9.5580 1.9790 0.0000 N.am 1 <1> 0.0000 5 C 10.5580 1.9790 0.0000 C.2 1 <1> 0.0000 6 C 11.0580 2.8460 0.0000 C.3 1 <1> 0.0000 7 O 11.0580 1.1130 0.0000 O.2 1 <1> 0.0000 8 C 6.5580 0.2470 0.0000 C.2 1 <1> 0.0000 9 C 5.9700 -0.5620 0.0000 C.2 1 <1> 0.0000 10 C 6.2790 -1.5130 0.0000 C.2 1 <1> 0.0000 11 O 7.2570 -1.7210 0.0000 O.2 1 <1> 0.0000 12 O 5.6100 -2.2560 0.0000 O.3 1 <1> 0.0000 13 N 5.0190 -0.2530 0.0000 N.am 1 <1> 0.0000 14 C 4.0110 -0.2570 0.0000 C.2 1 <1> 0.0000 15 C 4.0110 0.7520 0.0000 C.3 1 <1> 0.0000 16 C 3.3050 1.4600 0.0000 C.3 1 <1> 0.0000 17 C 2.5960 0.7540 0.0000 C.3 1 <1> 0.0000 18 C 4.0130 2.1660 0.0000 C.3 1 <1> 0.0000 19 O 2.5990 2.1690 0.0000 O.3 1 <1> 0.0000 20 O 3.3050 -0.9650 0.0000 O.2 1 <1> 0.0000 21 C 5.0190 0.7470 0.0000 C.3 1 <1> 0.0000 22 C 5.9700 1.0560 0.0000 C.3 1 <1> 0.0000 23 O 8.0580 -0.6190 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 1 23 2 4 2 3 2 5 3 4 1 6 4 5 am 7 5 6 1 8 5 7 2 9 8 9 2 10 8 22 1 11 9 10 1 12 9 13 1 13 10 11 2 14 10 12 1 15 13 14 am 16 13 21 1 17 14 15 1 18 14 20 2 19 15 16 1 20 15 21 1 21 16 17 1 22 16 18 1 23 16 19 1 24 21 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Asparenomycin A 23 24 1 0 0 SMALL NO_CHARGES @ATOM 1 S 7.2190 -0.1960 0.0000 S.o 1 <1> 0.0000 2 C 7.7190 0.6700 0.0000 C.2 1 <1> 0.0000 3 C 8.7190 0.6700 0.0000 C.2 1 <1> 0.0000 4 N 9.2190 1.5360 0.0000 N.am 1 <1> 0.0000 5 C 10.2190 1.5360 0.0000 C.2 1 <1> 0.0000 6 C 10.7190 2.4020 0.0000 C.3 1 <1> 0.0000 7 O 10.7190 0.6700 0.0000 O.2 1 <1> 0.0000 8 C 6.2190 -0.1960 0.0000 C.2 1 <1> 0.0000 9 C 5.6310 -1.0050 0.0000 C.2 1 <1> 0.0000 10 C 5.9400 -1.9560 0.0000 C.2 1 <1> 0.0000 11 O 6.9190 -2.1640 0.0000 O.2 1 <1> 0.0000 12 O 5.2710 -2.6990 0.0000 O.3 1 <1> 0.0000 13 N 4.6800 -0.6960 0.0000 N.am 1 <1> 0.0000 14 C 3.6720 -0.7000 0.0000 C.2 1 <1> 0.0000 15 C 3.6720 0.3080 0.0000 C.2 1 <1> 0.0000 16 C 2.9660 1.0160 0.0000 C.2 1 <1> 0.0000 17 C 2.0000 0.7600 0.0000 C.3 1 <1> 0.0000 18 C 3.2270 1.9820 0.0000 C.3 1 <1> 0.0000 19 O 2.5220 2.6900 0.0000 O.3 1 <1> 0.0000 20 O 2.9660 -1.4090 0.0000 O.2 1 <1> 0.0000 21 C 4.6800 0.3040 0.0000 C.3 1 <1> 0.0000 22 C 5.6310 0.6130 0.0000 C.3 1 <1> 0.0000 23 O 7.7190 -1.0620 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 1 23 2 4 2 3 2 5 3 4 1 6 4 5 am 7 5 6 1 8 5 7 2 9 8 9 2 10 8 22 1 11 9 10 1 12 9 13 1 13 10 11 2 14 10 12 1 15 13 14 am 16 13 21 1 17 14 15 1 18 14 20 2 19 15 16 2 20 15 21 1 21 16 17 1 22 16 18 1 23 18 19 1 24 21 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Asparenomycin 23 24 1 0 0 SMALL NO_CHARGES @ATOM 1 S 7.2190 -0.1960 0.0000 S.o 1 <1> 0.0000 2 C 7.7190 0.6700 0.0000 C.2 1 <1> 0.0000 3 C 8.7190 0.6700 0.0000 C.2 1 <1> 0.0000 4 N 9.2190 1.5360 0.0000 N.am 1 <1> 0.0000 5 C 10.2190 1.5360 0.0000 C.2 1 <1> 0.0000 6 C 10.7190 2.4020 0.0000 C.3 1 <1> 0.0000 7 O 10.7190 0.6700 0.0000 O.2 1 <1> 0.0000 8 C 6.2190 -0.1960 0.0000 C.2 1 <1> 0.0000 9 C 5.6310 -1.0050 0.0000 C.2 1 <1> 0.0000 10 C 5.9400 -1.9560 0.0000 C.2 1 <1> 0.0000 11 O 6.9190 -2.1640 0.0000 O.2 1 <1> 0.0000 12 O 5.2710 -2.6990 0.0000 O.3 1 <1> 0.0000 13 N 4.6800 -0.6960 0.0000 N.am 1 <1> 0.0000 14 C 3.6720 -0.7000 0.0000 C.2 1 <1> 0.0000 15 C 3.6720 0.3080 0.0000 C.2 1 <1> 0.0000 16 C 2.9660 1.0160 0.0000 C.2 1 <1> 0.0000 17 C 2.0000 0.7600 0.0000 C.3 1 <1> 0.0000 18 C 3.2270 1.9820 0.0000 C.3 1 <1> 0.0000 19 O 2.5220 2.6900 0.0000 O.3 1 <1> 0.0000 20 O 2.9660 -1.4090 0.0000 O.2 1 <1> 0.0000 21 C 4.6800 0.3040 0.0000 C.3 1 <1> 0.0000 22 C 5.6310 0.6130 0.0000 C.3 1 <1> 0.0000 23 O 7.7190 -1.0620 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 1 23 2 4 2 3 2 5 3 4 1 6 4 5 am 7 5 6 1 8 5 7 2 9 8 9 2 10 8 22 1 11 9 10 1 12 9 13 1 13 10 11 2 14 10 12 1 15 13 14 am 16 13 21 1 17 14 15 1 18 14 20 2 19 15 16 2 20 15 21 1 21 16 17 1 22 16 18 1 23 18 19 1 24 21 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Epithienamycin D 21 22 1 0 0 SMALL NO_CHARGES @ATOM 1 S 7.2190 -0.0300 0.0000 S.3 1 <1> 0.0000 2 C 7.7190 0.8360 0.0000 C.2 1 <1> 0.0000 3 C 8.7190 0.8360 0.0000 C.2 1 <1> 0.0000 4 N 9.2190 1.7020 0.0000 N.am 1 <1> 0.0000 5 C 10.2190 1.7020 0.0000 C.2 1 <1> 0.0000 6 C 10.7190 2.5680 0.0000 C.3 1 <1> 0.0000 7 O 10.7190 0.8360 0.0000 O.2 1 <1> 0.0000 8 C 6.2190 -0.0300 0.0000 C.2 1 <1> 0.0000 9 C 5.6310 -0.8390 0.0000 C.2 1 <1> 0.0000 10 C 5.9400 -1.7900 0.0000 C.2 1 <1> 0.0000 11 O 5.2710 -2.5330 0.0000 O.2 1 <1> 0.0000 12 O 6.9190 -1.9980 0.0000 O.3 1 <1> 0.0000 13 N 4.6800 -0.5300 0.0000 N.am 1 <1> 0.0000 14 C 3.6720 -0.5340 0.0000 C.2 1 <1> 0.0000 15 C 3.6720 0.4740 0.0000 C.3 1 <1> 0.0000 16 C 2.9660 1.1830 0.0000 C.3 1 <1> 0.0000 17 C 2.0000 0.9260 0.0000 C.3 1 <1> 0.0000 18 O 3.2270 2.1480 0.0000 O.3 1 <1> 0.0000 19 O 2.9660 -1.2430 0.0000 O.2 1 <1> 0.0000 20 C 4.6800 0.4700 0.0000 C.3 1 <1> 0.0000 21 C 5.6310 0.7790 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 2 3 2 4 3 4 1 5 4 5 am 6 5 6 1 7 5 7 2 8 8 9 2 9 8 21 1 10 9 10 1 11 9 13 1 12 10 11 2 13 10 12 1 14 13 14 am 15 13 20 1 16 14 15 1 17 14 19 2 18 15 16 1 19 15 20 1 20 16 17 1 21 16 18 1 22 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Epithienamycin B 21 22 1 0 0 SMALL NO_CHARGES @ATOM 1 S 7.2190 -0.0300 0.0000 S.3 1 <1> 0.0000 2 C 7.7190 0.8360 0.0000 C.2 1 <1> 0.0000 3 C 8.7190 0.8360 0.0000 C.2 1 <1> 0.0000 4 N 9.2190 1.7020 0.0000 N.am 1 <1> 0.0000 5 C 10.2190 1.7020 0.0000 C.2 1 <1> 0.0000 6 C 10.7190 2.5680 0.0000 C.3 1 <1> 0.0000 7 O 10.7190 0.8360 0.0000 O.2 1 <1> 0.0000 8 C 6.2190 -0.0300 0.0000 C.2 1 <1> 0.0000 9 C 5.6310 -0.8390 0.0000 C.2 1 <1> 0.0000 10 C 5.9400 -1.7900 0.0000 C.2 1 <1> 0.0000 11 O 5.2710 -2.5330 0.0000 O.2 1 <1> 0.0000 12 O 6.9190 -1.9980 0.0000 O.3 1 <1> 0.0000 13 N 4.6800 -0.5300 0.0000 N.am 1 <1> 0.0000 14 C 3.6720 -0.5340 0.0000 C.2 1 <1> 0.0000 15 C 3.6720 0.4740 0.0000 C.3 1 <1> 0.0000 16 C 2.9660 1.1830 0.0000 C.3 1 <1> 0.0000 17 C 2.0000 0.9260 0.0000 C.3 1 <1> 0.0000 18 O 3.2270 2.1480 0.0000 O.3 1 <1> 0.0000 19 O 2.9660 -1.2430 0.0000 O.2 1 <1> 0.0000 20 C 4.6800 0.4700 0.0000 C.3 1 <1> 0.0000 21 C 5.6310 0.7790 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 2 3 2 4 3 4 1 5 4 5 am 6 5 6 1 7 5 7 2 8 8 9 2 9 8 21 1 10 9 10 1 11 9 13 1 12 10 11 2 13 10 12 1 14 13 14 am 15 13 20 1 16 14 15 1 17 14 19 2 18 15 16 1 19 15 20 1 20 16 17 1 21 16 18 1 22 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Carpetimycin C 23 24 1 0 0 SMALL NO_CHARGES @ATOM 1 S 7.5580 0.2470 0.0000 S.o 1 <1> 0.0000 2 C 8.0580 1.1130 0.0000 C.3 1 <1> 0.0000 3 C 9.0580 1.1130 0.0000 C.3 1 <1> 0.0000 4 N 9.5580 1.9790 0.0000 N.am 1 <1> 0.0000 5 C 10.5580 1.9790 0.0000 C.2 1 <1> 0.0000 6 C 11.0580 2.8460 0.0000 C.3 1 <1> 0.0000 7 O 11.0580 1.1130 0.0000 O.2 1 <1> 0.0000 8 C 6.5580 0.2470 0.0000 C.2 1 <1> 0.0000 9 C 5.9700 -0.5620 0.0000 C.2 1 <1> 0.0000 10 C 6.2790 -1.5130 0.0000 C.2 1 <1> 0.0000 11 O 7.2570 -1.7210 0.0000 O.2 1 <1> 0.0000 12 O 5.6100 -2.2560 0.0000 O.3 1 <1> 0.0000 13 N 5.0190 -0.2530 0.0000 N.am 1 <1> 0.0000 14 C 4.0110 -0.2570 0.0000 C.2 1 <1> 0.0000 15 C 4.0110 0.7520 0.0000 C.3 1 <1> 0.0000 16 C 3.3050 1.4600 0.0000 C.3 1 <1> 0.0000 17 C 2.5960 0.7540 0.0000 C.3 1 <1> 0.0000 18 C 4.0130 2.1660 0.0000 C.3 1 <1> 0.0000 19 O 2.5990 2.1690 0.0000 O.3 1 <1> 0.0000 20 O 3.3050 -0.9650 0.0000 O.2 1 <1> 0.0000 21 C 5.0190 0.7470 0.0000 C.3 1 <1> 0.0000 22 C 5.9700 1.0560 0.0000 C.3 1 <1> 0.0000 23 O 8.0580 -0.6190 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 1 23 2 4 2 3 1 5 3 4 1 6 4 5 am 7 5 6 1 8 5 7 2 9 8 9 2 10 8 22 1 11 9 10 1 12 9 13 1 13 10 11 2 14 10 12 1 15 13 14 am 16 13 21 1 17 14 15 1 18 14 20 2 19 15 16 1 20 15 21 1 21 16 17 1 22 16 18 1 23 16 19 1 24 21 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Abyssomicin E 28 32 1 0 0 SMALL NO_CHARGES @ATOM 1 C -0.9730 3.3420 0.0000 C.3 1 <1> 0.0000 2 O -1.6730 2.3780 0.0000 O.3 1 <1> 0.0000 3 C -1.1890 1.2900 0.0000 C.3 1 <1> 0.0000 4 C -0.3040 0.4930 0.0000 C.3 1 <1> 0.0000 5 C 0.2920 0.8290 0.0000 C.2 1 <1> 0.0000 6 C 0.9630 0.7030 0.0000 C.3 1 <1> 0.0000 7 C 1.3970 0.1750 0.0000 C.3 1 <1> 0.0000 8 C 1.3900 -0.5080 0.0000 C.3 1 <1> 0.0000 9 C 2.5660 -0.3130 0.0000 C.3 1 <1> 0.0000 10 C 0.9460 -1.0270 0.0000 C.2 1 <1> 0.0000 11 O 1.5310 -2.0650 0.0000 O.3 1 <1> 0.0000 12 C 0.2720 -1.1390 0.0000 C.2 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 14 O 0.8650 0.8190 0.0000 O.2 1 <1> 0.0000 15 O -1.1220 0.3340 0.0000 O.3 1 <1> 0.0000 16 C -1.9730 -0.4710 0.0000 C.3 1 <1> 0.0000 17 C -1.8160 -0.7430 0.0000 C.3 1 <1> 0.0000 18 C -2.0260 -0.9760 0.0000 C.3 1 <1> 0.0000 19 C -1.2290 -1.8610 0.0000 C.3 1 <1> 0.0000 20 C -2.3130 -0.8480 0.0000 C.3 1 <1> 0.0000 21 O -1.4890 -1.0890 0.0000 O.3 1 <1> 0.0000 22 C -2.6380 -0.0550 0.0000 C.3 1 <1> 0.0000 23 O -3.7030 -0.5880 0.0000 O.3 1 <1> 0.0000 24 O 0.9750 1.8940 0.0000 O.3 1 <1> 0.0000 25 C 2.0010 1.2880 0.0000 C.3 1 <1> 0.0000 26 O 0.0970 2.0040 0.0000 O.2 1 <1> 0.0000 27 C -0.7880 -0.5950 0.0000 C.3 1 <1> 0.0000 28 C -2.2200 0.6940 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 28 1 5 4 5 1 6 4 27 1 7 5 6 1 8 5 26 2 9 6 7 1 10 6 24 1 11 6 25 1 12 7 8 1 13 8 9 1 14 8 10 1 15 10 11 1 16 10 12 2 17 12 13 1 18 12 27 1 19 13 14 2 20 13 15 1 21 15 16 1 22 16 17 1 23 16 27 1 24 16 28 1 25 17 18 1 26 18 19 1 27 18 20 1 28 20 21 1 29 20 22 1 30 21 27 1 31 22 23 1 32 22 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE N-Acetylthienamycin 21 22 1 0 0 SMALL NO_CHARGES @ATOM 1 S 7.2190 -0.0300 0.0000 S.3 1 <1> 0.0000 2 C 7.7190 0.8360 0.0000 C.3 1 <1> 0.0000 3 C 8.7190 0.8360 0.0000 C.3 1 <1> 0.0000 4 N 9.2190 1.7020 0.0000 N.am 1 <1> 0.0000 5 C 10.2190 1.7020 0.0000 C.2 1 <1> 0.0000 6 C 10.7190 2.5680 0.0000 C.3 1 <1> 0.0000 7 O 10.7190 0.8360 0.0000 O.2 1 <1> 0.0000 8 C 6.2190 -0.0300 0.0000 C.2 1 <1> 0.0000 9 C 5.6310 -0.8390 0.0000 C.2 1 <1> 0.0000 10 C 5.9400 -1.7900 0.0000 C.2 1 <1> 0.0000 11 O 5.2710 -2.5330 0.0000 O.2 1 <1> 0.0000 12 O 6.9190 -1.9980 0.0000 O.3 1 <1> 0.0000 13 N 4.6800 -0.5300 0.0000 N.am 1 <1> 0.0000 14 C 3.6720 -0.5340 0.0000 C.2 1 <1> 0.0000 15 C 3.6720 0.4740 0.0000 C.3 1 <1> 0.0000 16 C 2.9660 1.1830 0.0000 C.3 1 <1> 0.0000 17 C 2.0000 0.9260 0.0000 C.3 1 <1> 0.0000 18 O 3.2270 2.1480 0.0000 O.3 1 <1> 0.0000 19 O 2.9660 -1.2430 0.0000 O.2 1 <1> 0.0000 20 C 4.6800 0.4700 0.0000 C.3 1 <1> 0.0000 21 C 5.6310 0.7790 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 3 4 1 5 4 5 am 6 5 6 1 7 5 7 2 8 8 9 2 9 8 21 1 10 9 10 1 11 9 13 1 12 10 11 2 13 10 12 1 14 13 14 am 15 13 20 1 16 14 15 1 17 14 19 2 18 15 16 1 19 15 20 1 20 16 17 1 21 16 18 1 22 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Epithienamycin C 21 22 1 0 0 SMALL NO_CHARGES @ATOM 1 S 7.2190 -0.0300 0.0000 S.3 1 <1> 0.0000 2 C 7.7190 0.8360 0.0000 C.3 1 <1> 0.0000 3 C 8.7190 0.8360 0.0000 C.3 1 <1> 0.0000 4 N 9.2190 1.7020 0.0000 N.am 1 <1> 0.0000 5 C 10.2190 1.7020 0.0000 C.2 1 <1> 0.0000 6 C 10.7190 2.5680 0.0000 C.3 1 <1> 0.0000 7 O 10.7190 0.8360 0.0000 O.2 1 <1> 0.0000 8 C 6.2190 -0.0300 0.0000 C.2 1 <1> 0.0000 9 C 5.6310 -0.8390 0.0000 C.2 1 <1> 0.0000 10 C 5.9400 -1.7900 0.0000 C.2 1 <1> 0.0000 11 O 5.2710 -2.5330 0.0000 O.2 1 <1> 0.0000 12 O 6.9190 -1.9980 0.0000 O.3 1 <1> 0.0000 13 N 4.6800 -0.5300 0.0000 N.am 1 <1> 0.0000 14 C 3.6720 -0.5340 0.0000 C.2 1 <1> 0.0000 15 C 3.6720 0.4740 0.0000 C.3 1 <1> 0.0000 16 C 2.9660 1.1830 0.0000 C.3 1 <1> 0.0000 17 C 2.0000 0.9260 0.0000 C.3 1 <1> 0.0000 18 O 3.2270 2.1480 0.0000 O.3 1 <1> 0.0000 19 O 2.9660 -1.2430 0.0000 O.2 1 <1> 0.0000 20 C 4.6800 0.4700 0.0000 C.3 1 <1> 0.0000 21 C 5.6310 0.7790 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 3 4 1 5 4 5 am 6 5 6 1 7 5 7 2 8 8 9 2 9 8 21 1 10 9 10 1 11 9 13 1 12 10 11 2 13 10 12 1 14 13 14 am 15 13 20 1 16 14 15 1 17 14 19 2 18 15 16 1 19 15 20 1 20 16 17 1 21 16 18 1 22 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Epithienamycin A 21 22 1 0 0 SMALL NO_CHARGES @ATOM 1 S 7.2190 -0.0300 0.0000 S.3 1 <1> 0.0000 2 C 7.7190 0.8360 0.0000 C.3 1 <1> 0.0000 3 C 8.7190 0.8360 0.0000 C.3 1 <1> 0.0000 4 N 9.2190 1.7020 0.0000 N.am 1 <1> 0.0000 5 C 10.2190 1.7020 0.0000 C.2 1 <1> 0.0000 6 C 10.7190 2.5680 0.0000 C.3 1 <1> 0.0000 7 O 10.7190 0.8360 0.0000 O.2 1 <1> 0.0000 8 C 6.2190 -0.0300 0.0000 C.2 1 <1> 0.0000 9 C 5.6310 -0.8390 0.0000 C.2 1 <1> 0.0000 10 C 5.9400 -1.7900 0.0000 C.2 1 <1> 0.0000 11 O 5.2710 -2.5330 0.0000 O.2 1 <1> 0.0000 12 O 6.9190 -1.9980 0.0000 O.3 1 <1> 0.0000 13 N 4.6800 -0.5300 0.0000 N.am 1 <1> 0.0000 14 C 3.6720 -0.5340 0.0000 C.2 1 <1> 0.0000 15 C 3.6720 0.4740 0.0000 C.3 1 <1> 0.0000 16 C 2.9660 1.1830 0.0000 C.3 1 <1> 0.0000 17 C 2.0000 0.9260 0.0000 C.3 1 <1> 0.0000 18 O 3.2270 2.1480 0.0000 O.3 1 <1> 0.0000 19 O 2.9660 -1.2430 0.0000 O.2 1 <1> 0.0000 20 C 4.6800 0.4700 0.0000 C.3 1 <1> 0.0000 21 C 5.6310 0.7790 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 3 4 1 5 4 5 am 6 5 6 1 7 5 7 2 8 8 9 2 9 8 21 1 10 9 10 1 11 9 13 1 12 10 11 2 13 10 12 1 14 13 14 am 15 13 20 1 16 14 15 1 17 14 19 2 18 15 16 1 19 15 20 1 20 16 17 1 21 16 18 1 22 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Carbapenam 17927-D 21 22 1 0 0 SMALL NO_CHARGES @ATOM 1 S 7.2190 -0.0300 0.0000 S.3 1 <1> 0.0000 2 C 7.7190 0.8360 0.0000 C.3 1 <1> 0.0000 3 C 8.7190 0.8360 0.0000 C.3 1 <1> 0.0000 4 N 9.2190 1.7020 0.0000 N.am 1 <1> 0.0000 5 C 10.2190 1.7020 0.0000 C.2 1 <1> 0.0000 6 C 10.7190 2.5680 0.0000 C.3 1 <1> 0.0000 7 O 10.7190 0.8360 0.0000 O.2 1 <1> 0.0000 8 C 6.2190 -0.0300 0.0000 C.3 1 <1> 0.0000 9 C 5.6310 -0.8390 0.0000 C.3 1 <1> 0.0000 10 C 5.9400 -1.7900 0.0000 C.2 1 <1> 0.0000 11 O 5.2710 -2.5330 0.0000 O.2 1 <1> 0.0000 12 O 6.9190 -1.9980 0.0000 O.3 1 <1> 0.0000 13 N 4.6800 -0.5300 0.0000 N.am 1 <1> 0.0000 14 C 3.6720 -0.5340 0.0000 C.2 1 <1> 0.0000 15 C 3.6720 0.4740 0.0000 C.3 1 <1> 0.0000 16 C 2.9660 1.1830 0.0000 C.3 1 <1> 0.0000 17 C 2.0000 0.9260 0.0000 C.3 1 <1> 0.0000 18 O 3.2270 2.1480 0.0000 O.3 1 <1> 0.0000 19 O 2.9660 -1.2430 0.0000 O.2 1 <1> 0.0000 20 C 4.6800 0.4700 0.0000 C.3 1 <1> 0.0000 21 C 5.6310 0.7790 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 3 4 1 5 4 5 am 6 5 6 1 7 5 7 2 8 8 9 1 9 8 21 1 10 9 10 1 11 9 13 1 12 10 11 2 13 10 12 1 14 13 14 am 15 13 20 1 16 14 15 1 17 14 19 2 18 15 16 1 19 15 20 1 20 16 17 1 21 16 18 1 22 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic X 14885A 36 40 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.1810 0.3990 0.0000 O.3 1 <1> 0.0000 2 C 6.1810 1.3990 0.0000 C.3 1 <1> 0.0000 3 C 5.3150 1.8990 0.0000 C.3 1 <1> 0.0000 4 C 4.4490 1.3990 0.0000 C.2 1 <1> 0.0000 5 C 3.5830 1.8990 0.0000 C.2 1 <1> 0.0000 6 C 3.4780 2.8930 0.0000 C.2 1 <1> 0.0000 7 C 2.5000 3.1010 0.0000 C.2 1 <1> 0.0000 8 C 2.0000 2.2350 0.0000 C.2 1 <1> 0.0000 9 N 2.6690 1.4920 0.0000 N.pl3 1 <1> 0.0000 10 O 4.4490 0.3990 0.0000 O.2 1 <1> 0.0000 11 C 5.3150 2.8990 0.0000 C.3 1 <1> 0.0000 12 C 7.0470 1.8990 0.0000 C.3 1 <1> 0.0000 13 C 7.0470 2.8990 0.0000 C.3 1 <1> 0.0000 14 C 7.9130 1.3990 0.0000 C.3 1 <1> 0.0000 15 C 7.9130 0.3990 0.0000 C.3 1 <1> 0.0000 16 C 7.0470 -0.1010 0.0000 C.3 1 <1> 0.0000 17 C 6.1810 -0.6010 0.0000 C.3 1 <1> 0.0000 18 C 6.1810 -1.6010 0.0000 C.3 1 <1> 0.0000 19 C 7.0470 -2.1010 0.0000 C.3 1 <1> 0.0000 20 C 7.0470 -3.1010 0.0000 C.3 1 <1> 0.0000 21 C 7.9130 -1.6010 0.0000 C.3 1 <1> 0.0000 22 C 8.7790 -2.1010 0.0000 C.3 1 <1> 0.0000 23 C 9.6450 -1.6010 0.0000 C.2 1 <1> 0.0000 24 N 9.7480 -0.6120 0.0000 N.2 1 <1> 0.0000 25 C 10.7200 -0.4030 0.0000 C.ar 1 <1> 0.0000 26 C 11.2200 0.4630 0.0000 C.ar 1 <1> 0.0000 27 C 10.7200 1.3290 0.0000 C.2 1 <1> 0.0000 28 O 9.7200 1.3290 0.0000 O.2 1 <1> 0.0000 29 O 11.2200 2.1950 0.0000 O.3 1 <1> 0.0000 30 C 12.2200 0.4630 0.0000 C.ar 1 <1> 0.0000 31 C 12.7200 -0.4030 0.0000 C.ar 1 <1> 0.0000 32 C 12.2200 -1.2690 0.0000 C.ar 1 <1> 0.0000 33 O 12.7200 1.3290 0.0000 O.3 1 <1> 0.0000 34 C 11.2200 -1.2690 0.0000 C.ar 1 <1> 0.0000 35 O 10.5530 -2.0060 0.0000 O.3 1 <1> 0.0000 36 O 7.9130 -0.6010 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 16 1 3 2 3 1 4 2 12 1 5 3 4 1 6 3 11 1 7 4 5 1 8 4 10 2 9 5 6 2 10 5 9 1 11 6 7 1 12 7 8 2 13 8 9 1 14 12 13 1 15 12 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 16 36 1 20 17 18 1 21 18 19 1 22 19 20 1 23 19 21 1 24 21 22 1 25 21 36 1 26 22 23 1 27 23 24 2 28 23 35 1 29 24 25 1 30 25 26 ar 31 25 34 ar 32 26 27 1 33 26 30 ar 34 27 28 2 35 27 29 1 36 30 31 ar 37 30 33 1 38 31 32 ar 39 32 34 ar 40 34 35 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Actinocin 24 26 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6660 -1.5650 0.0000 O.3 1 <1> 0.0000 2 C 3.8000 -1.0650 0.0000 C.ar 1 <1> 0.0000 3 C 2.9060 -1.6000 0.0000 C.ar 1 <1> 0.0000 4 C 2.9180 -2.6000 0.0000 C.3 1 <1> 0.0000 5 C 2.0000 -1.0860 0.0000 C.ar 1 <1> 0.0000 6 C 2.0000 -0.0440 0.0000 C.ar 1 <1> 0.0000 7 C 2.9060 0.4700 0.0000 C.ar 1 <1> 0.0000 8 C 2.9180 1.4700 0.0000 C.2 1 <1> 0.0000 9 O 3.7890 1.9600 0.0000 O.2 1 <1> 0.0000 10 O 2.0570 1.9800 0.0000 O.3 1 <1> 0.0000 11 C 3.8000 -0.0650 0.0000 C.ar 1 <1> 0.0000 12 N 4.6660 0.4350 0.0000 N.2 1 <1> 0.0000 13 C 5.5320 -0.0650 0.0000 C.2 1 <1> 0.0000 14 C 6.4260 0.4700 0.0000 C.2 1 <1> 0.0000 15 C 6.4140 1.4700 0.0000 C.2 1 <1> 0.0000 16 O 5.5430 1.9600 0.0000 O.2 1 <1> 0.0000 17 O 7.2750 1.9800 0.0000 O.3 1 <1> 0.0000 18 C 7.3320 -0.0440 0.0000 C.2 1 <1> 0.0000 19 C 7.3320 -1.0860 0.0000 C.2 1 <1> 0.0000 20 C 6.4260 -1.6000 0.0000 C.2 1 <1> 0.0000 21 C 6.4140 -2.6000 0.0000 C.3 1 <1> 0.0000 22 O 8.1960 -1.5890 0.0000 O.2 1 <1> 0.0000 23 N 8.1960 0.4590 0.0000 N.pl3 1 <1> 0.0000 24 C 5.5320 -1.0650 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 24 1 3 2 3 ar 4 2 11 ar 5 3 4 1 6 3 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 7 11 ar 11 8 9 2 12 8 10 1 13 11 12 1 14 12 13 2 15 13 14 1 16 13 24 1 17 14 15 1 18 14 18 2 19 15 16 2 20 15 17 1 21 18 19 1 22 18 23 1 23 19 20 1 24 19 22 2 25 20 21 1 26 20 24 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NONAME 22 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.9340 -2.0650 0.0000 O.3 1 <1> 0.0000 2 O 10.4640 -2.0890 0.0000 O.2 1 <1> 0.0000 3 O 7.8100 1.4600 0.0000 O.2 1 <1> 0.0000 4 O 2.5360 -0.5370 0.0000 O.3 1 <1> 0.0000 5 O 3.4080 0.9590 0.0000 O.2 1 <1> 0.0000 6 N 6.9340 -0.0650 0.0000 N.2 1 <1> 0.0000 7 N 10.4640 -0.0410 0.0000 N.pl3 1 <1> 0.0000 8 N 9.5420 1.4800 0.0000 N.am 1 <1> 0.0000 9 C 7.8000 -0.5650 0.0000 C.2 1 <1> 0.0000 10 C 7.8000 -1.5650 0.0000 C.2 1 <1> 0.0000 11 C 8.6940 -0.0300 0.0000 C.2 1 <1> 0.0000 12 C 6.0680 -0.5650 0.0000 C.ar 1 <1> 0.0000 13 C 6.0680 -1.5650 0.0000 C.ar 1 <1> 0.0000 14 C 9.6000 -0.5440 0.0000 C.2 1 <1> 0.0000 15 C 8.6940 -2.1000 0.0000 C.2 1 <1> 0.0000 16 C 9.6000 -1.5860 0.0000 C.2 1 <1> 0.0000 17 C 5.1740 -0.0300 0.0000 C.ar 1 <1> 0.0000 18 C 5.1740 -2.1000 0.0000 C.ar 1 <1> 0.0000 19 C 4.2680 -0.5440 0.0000 C.ar 1 <1> 0.0000 20 C 4.2680 -1.5860 0.0000 C.ar 1 <1> 0.0000 21 C 8.6820 0.9700 0.0000 C.2 1 <1> 0.0000 22 C 3.4040 -0.0410 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 10 1 2 1 13 1 3 2 16 2 4 3 21 2 5 4 22 1 6 5 22 2 7 6 9 2 8 6 12 1 9 7 14 1 10 8 21 am 11 9 10 1 12 9 11 1 13 10 15 2 14 11 14 2 15 11 21 1 16 12 13 ar 17 12 17 ar 18 13 18 ar 19 14 16 1 20 15 16 1 21 17 19 ar 22 18 20 ar 23 19 20 ar 24 19 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE FDM 21 22 1 0 0 SMALL NO_CHARGES @ATOM 1 P 6.4020 -3.1220 0.0000 P.3 1 <1> 0.0000 2 O 5.5930 -3.7090 0.0000 O.2 1 <1> 0.0000 3 O 7.2110 -2.5340 0.0000 O.3 1 <1> 0.0000 4 O 6.9900 -3.9310 0.0000 O.3 1 <1> 0.0000 5 O 5.8140 -2.3130 0.0000 O.3 1 <1> 0.0000 6 C 4.8200 -2.4170 0.0000 C.3 1 <1> 0.0000 7 C 4.2320 -1.6080 0.0000 C.3 1 <1> 0.0000 8 C 3.2320 -1.6080 0.0000 C.3 1 <1> 0.0000 9 C 2.9230 -0.6570 0.0000 C.3 1 <1> 0.0000 10 C 3.7320 -0.0690 0.0000 C.3 1 <1> 0.0000 11 N 3.7320 0.9310 0.0000 N.am 1 <1> 0.0000 12 C 2.8660 1.4310 0.0000 C.2 1 <1> 0.0000 13 N 2.8660 2.4310 0.0000 N.am 1 <1> 0.0000 14 C 3.7320 2.9310 0.0000 C.2 1 <1> 0.0000 15 C 4.5980 2.4310 0.0000 C.2 1 <1> 0.0000 16 C 5.4640 2.9310 0.0000 C.3 1 <1> 0.0000 17 O 3.7320 3.9310 0.0000 O.2 1 <1> 0.0000 18 O 2.0000 0.9310 0.0000 O.2 1 <1> 0.0000 19 C 4.5980 1.4310 0.0000 C.2 1 <1> 0.0000 20 F 2.6440 -2.4170 0.0000 F 1 <1> 0.0000 21 O 4.5410 -0.6570 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 7 21 1 9 8 9 1 10 8 20 1 11 9 10 1 12 10 11 1 13 10 21 1 14 11 12 am 15 11 19 1 16 12 13 am 17 12 18 2 18 13 14 am 19 14 15 1 20 14 17 2 21 15 16 1 22 15 19 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 5FD 19 21 1 0 0 SMALL NO_CHARGES @ATOM 1 F 7.6650 2.0030 0.0000 F 1 <1> 0.0000 2 C 6.7520 2.4120 0.0000 C.3 1 <1> 0.0000 3 C 5.9420 1.8250 0.0000 C.3 1 <1> 0.0000 4 C 4.9920 2.1360 0.0000 C.3 1 <1> 0.0000 5 C 4.4030 1.3280 0.0000 C.3 1 <1> 0.0000 6 C 4.9890 0.5180 0.0000 C.3 1 <1> 0.0000 7 N 4.6780 -0.4330 0.0000 N.pl3 1 <1> 0.0000 8 C 5.2620 -1.2370 0.0000 C.2 1 <1> 0.0000 9 N 4.6780 -2.0420 0.0000 N.2 1 <1> 0.0000 10 C 3.7320 -1.7370 0.0000 C.ar 1 <1> 0.0000 11 C 2.8660 -2.2370 0.0000 C.ar 1 <1> 0.0000 12 N 2.8660 -3.2370 0.0000 N.pl3 1 <1> 0.0000 13 N 2.0000 -1.7370 0.0000 N.ar 1 <1> 0.0000 14 C 2.0000 -0.7380 0.0000 C.ar 1 <1> 0.0000 15 N 2.8660 -0.2380 0.0000 N.ar 1 <1> 0.0000 16 C 3.7320 -0.7380 0.0000 C.ar 1 <1> 0.0000 17 O 3.4030 1.3300 0.0000 O.3 1 <1> 0.0000 18 O 4.6840 3.0870 0.0000 O.3 1 <1> 0.0000 19 O 5.9400 0.8250 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 19 1 5 4 5 1 6 4 18 1 7 5 6 1 8 5 17 1 9 6 7 1 10 6 19 1 11 7 8 1 12 7 16 1 13 8 9 2 14 9 10 1 15 10 11 ar 16 10 16 ar 17 11 12 1 18 11 13 ar 19 13 14 ar 20 14 15 ar 21 15 16 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Nebularine 18 20 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.9400 0.1700 0.0000 O.3 1 <1> 0.0000 2 C 5.9420 1.1700 0.0000 C.3 1 <1> 0.0000 3 C 6.7520 1.7570 0.0000 C.3 1 <1> 0.0000 4 O 7.6650 1.3480 0.0000 O.3 1 <1> 0.0000 5 C 4.9920 1.4810 0.0000 C.3 1 <1> 0.0000 6 C 4.4030 0.6730 0.0000 C.3 1 <1> 0.0000 7 O 3.4030 0.6750 0.0000 O.3 1 <1> 0.0000 8 O 4.6840 2.4320 0.0000 O.3 1 <1> 0.0000 9 C 4.9890 -0.1370 0.0000 C.3 1 <1> 0.0000 10 N 4.6780 -1.0880 0.0000 N.pl3 1 <1> 0.0000 11 C 5.2620 -1.8920 0.0000 C.2 1 <1> 0.0000 12 N 4.6780 -2.6970 0.0000 N.2 1 <1> 0.0000 13 C 3.7320 -2.3920 0.0000 C.ar 1 <1> 0.0000 14 C 2.8660 -2.8920 0.0000 C.ar 1 <1> 0.0000 15 N 2.0000 -2.3920 0.0000 N.ar 1 <1> 0.0000 16 C 2.0000 -1.3920 0.0000 C.ar 1 <1> 0.0000 17 N 2.8660 -0.8920 0.0000 N.ar 1 <1> 0.0000 18 C 3.7320 -1.3920 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 5 1 5 3 4 1 6 5 6 1 7 5 8 1 8 6 7 1 9 6 9 1 10 9 10 1 11 10 11 1 12 10 18 1 13 11 12 2 14 12 13 1 15 13 14 ar 16 13 18 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 7-Hydroxystaurosporine 36 43 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 2.8900 0.0000 O.3 1 <1> 0.0000 2 C 4.3980 1.9080 0.0000 C.3 1 <1> 0.0000 3 C 2.5340 1.4600 0.0000 C.3 1 <1> 0.0000 4 C 2.1750 0.5270 0.0000 C.3 1 <1> 0.0000 5 C 2.9520 -0.1030 0.0000 C.3 1 <1> 0.0000 6 O 2.9000 -1.1010 0.0000 O.3 1 <1> 0.0000 7 C 2.0090 -1.5550 0.0000 C.3 1 <1> 0.0000 8 N 1.2090 0.2680 0.0000 N.3 1 <1> 0.0000 9 C 0.5020 0.9750 0.0000 C.3 1 <1> 0.0000 10 N 7.0230 1.3080 0.0000 N.pl3 1 <1> 0.0000 11 C 7.8010 1.9260 0.0000 C.ar 1 <1> 0.0000 12 C 7.7650 2.9600 0.0000 C.ar 1 <1> 0.0000 13 C 8.6470 3.5020 0.0000 C.ar 1 <1> 0.0000 14 C 9.5540 3.0030 0.0000 C.ar 1 <1> 0.0000 15 C 9.5660 1.9670 0.0000 C.ar 1 <1> 0.0000 16 C 8.6720 1.4460 0.0000 C.ar 1 <1> 0.0000 17 C 8.5640 0.4580 0.0000 C.ar 1 <1> 0.0000 18 C 9.0920 -0.4400 0.0000 C.ar 1 <1> 0.0000 19 C 10.1040 -0.6580 0.0000 C.2 1 <1> 0.0000 20 N 10.2120 -1.6880 0.0000 N.am 1 <1> 0.0000 21 C 9.2660 -2.1100 0.0000 C.3 1 <1> 0.0000 22 O 9.0600 -3.0880 0.0000 O.3 1 <1> 0.0000 23 O 10.8490 0.0100 0.0000 O.2 1 <1> 0.0000 24 C 8.5710 -1.3420 0.0000 C.ar 1 <1> 0.0000 25 C 7.5300 -1.3340 0.0000 C.ar 1 <1> 0.0000 26 C 6.7280 -1.9210 0.0000 C.ar 1 <1> 0.0000 27 C 6.7230 -2.9560 0.0000 C.ar 1 <1> 0.0000 28 C 5.8210 -3.4630 0.0000 C.ar 1 <1> 0.0000 29 C 4.9350 -2.9280 0.0000 C.ar 1 <1> 0.0000 30 C 4.9630 -1.8930 0.0000 C.ar 1 <1> 0.0000 31 C 5.8770 -1.4070 0.0000 C.ar 1 <1> 0.0000 32 N 6.0230 -0.4240 0.0000 N.pl3 1 <1> 0.0000 33 C 7.0230 -0.4240 0.0000 C.ar 1 <1> 0.0000 34 C 7.5230 0.4420 0.0000 C.ar 1 <1> 0.0000 35 C 4.6570 0.9420 0.0000 C.3 1 <1> 0.0000 36 C 4.9160 -0.0240 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 35 1 3 2 3 1 4 2 10 1 5 3 4 1 6 4 5 1 7 4 8 1 8 5 6 1 9 5 35 1 10 6 7 1 11 8 9 1 12 10 11 1 13 10 34 1 14 11 12 ar 15 11 16 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 1 21 17 18 ar 22 17 34 ar 23 18 19 1 24 18 24 ar 25 19 20 am 26 19 23 2 27 20 21 1 28 21 22 1 29 21 24 1 30 24 25 ar 31 25 26 1 32 25 33 ar 33 26 27 ar 34 26 31 ar 35 27 28 ar 36 28 29 ar 37 29 30 ar 38 30 31 ar 39 31 32 1 40 32 33 1 41 32 35 1 42 33 34 ar 43 35 36 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE UCN 02 36 43 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 2.8900 0.0000 O.3 1 <1> 0.0000 2 C 4.3980 1.9080 0.0000 C.3 1 <1> 0.0000 3 C 2.5340 1.4600 0.0000 C.3 1 <1> 0.0000 4 C 2.1750 0.5270 0.0000 C.3 1 <1> 0.0000 5 C 2.9520 -0.1030 0.0000 C.3 1 <1> 0.0000 6 O 2.9000 -1.1010 0.0000 O.3 1 <1> 0.0000 7 C 2.0090 -1.5550 0.0000 C.3 1 <1> 0.0000 8 N 1.2090 0.2680 0.0000 N.3 1 <1> 0.0000 9 C 0.5020 0.9750 0.0000 C.3 1 <1> 0.0000 10 N 7.0230 1.3080 0.0000 N.pl3 1 <1> 0.0000 11 C 7.8010 1.9260 0.0000 C.ar 1 <1> 0.0000 12 C 7.7650 2.9600 0.0000 C.ar 1 <1> 0.0000 13 C 8.6470 3.5020 0.0000 C.ar 1 <1> 0.0000 14 C 9.5540 3.0030 0.0000 C.ar 1 <1> 0.0000 15 C 9.5660 1.9670 0.0000 C.ar 1 <1> 0.0000 16 C 8.6720 1.4460 0.0000 C.ar 1 <1> 0.0000 17 C 8.5640 0.4580 0.0000 C.ar 1 <1> 0.0000 18 C 9.0920 -0.4400 0.0000 C.ar 1 <1> 0.0000 19 C 10.1040 -0.6580 0.0000 C.2 1 <1> 0.0000 20 N 10.2120 -1.6880 0.0000 N.am 1 <1> 0.0000 21 C 9.2660 -2.1100 0.0000 C.3 1 <1> 0.0000 22 O 9.0600 -3.0880 0.0000 O.3 1 <1> 0.0000 23 O 10.8490 0.0100 0.0000 O.2 1 <1> 0.0000 24 C 8.5710 -1.3420 0.0000 C.ar 1 <1> 0.0000 25 C 7.5300 -1.3340 0.0000 C.ar 1 <1> 0.0000 26 C 6.7280 -1.9210 0.0000 C.ar 1 <1> 0.0000 27 C 6.7230 -2.9560 0.0000 C.ar 1 <1> 0.0000 28 C 5.8210 -3.4630 0.0000 C.ar 1 <1> 0.0000 29 C 4.9350 -2.9280 0.0000 C.ar 1 <1> 0.0000 30 C 4.9630 -1.8930 0.0000 C.ar 1 <1> 0.0000 31 C 5.8770 -1.4070 0.0000 C.ar 1 <1> 0.0000 32 N 6.0230 -0.4240 0.0000 N.pl3 1 <1> 0.0000 33 C 7.0230 -0.4240 0.0000 C.ar 1 <1> 0.0000 34 C 7.5230 0.4420 0.0000 C.ar 1 <1> 0.0000 35 C 4.6570 0.9420 0.0000 C.3 1 <1> 0.0000 36 C 4.9160 -0.0240 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 35 1 3 2 3 1 4 2 10 1 5 3 4 1 6 4 5 1 7 4 8 1 8 5 6 1 9 5 35 1 10 6 7 1 11 8 9 1 12 10 11 1 13 10 34 1 14 11 12 ar 15 11 16 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 1 21 17 18 ar 22 17 34 ar 23 18 19 1 24 18 24 ar 25 19 20 am 26 19 23 2 27 20 21 1 28 21 22 1 29 21 24 1 30 24 25 ar 31 25 26 1 32 25 33 ar 33 26 27 ar 34 26 31 ar 35 27 28 ar 36 28 29 ar 37 29 30 ar 38 30 31 ar 39 31 32 1 40 32 33 1 41 32 35 1 42 33 34 ar 43 35 36 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Ketoanhydrokinamycin 26 30 1 0 0 SMALL USER_CHARGES @ATOM 1 O 6.4260 3.6070 0.0000 O.3 1 <1> 0.0000 2 C 6.4260 2.6060 0.0000 C.3 1 <1> 0.0000 3 C 6.4260 1.6060 0.0000 C.3 1 <1> 0.0000 4 C 5.5600 1.1060 0.0000 C.2 1 <1> 0.0000 5 C 5.3510 0.1340 0.0000 C.2 1 <1> 0.0000 6 C 5.9720 -0.6940 0.0000 C.2 1 <1> 0.0000 7 C 5.5570 -1.6430 0.0000 C.2 1 <1> 0.0000 8 C 6.2040 -2.5060 0.0000 C.2 1 <1> 0.0000 9 C 5.7720 -3.4950 0.0000 C.2 1 <1> 0.0000 10 C 4.6990 -3.6070 0.0000 C.2 1 <1> 0.0000 11 C 4.0720 -2.7290 0.0000 C.2 1 <1> 0.0000 12 O 3.0770 -2.8210 0.0000 O.2 1 <1> 0.0000 13 C 4.5270 -1.7510 0.0000 C.2 1 <1> 0.0000 14 C 3.9260 -0.9080 0.0000 C.2 1 <1> 0.0000 15 O 2.9300 -1.0000 0.0000 O.3 1 <1> 0.0000 16 O 6.9650 -0.5790 0.0000 O.3 1 <1> 0.0000 17 C 4.3620 0.0310 0.0000 C.2 1 <1> 0.0000 18 C 3.9570 0.9390 0.0000 C.2 1 <1> 0.0000 19 N 2.9780 1.1450 0.0000 N.2 1 <1> 1.0000 20 N 2.0000 1.3520 0.0000 N.2 1 <1> -1.0000 21 C 4.6940 1.6060 0.0000 C.2 1 <1> 0.0000 22 C 4.6940 2.6060 0.0000 C.2 1 <1> 0.0000 23 O 3.8280 3.1060 0.0000 O.2 1 <1> 0.0000 24 O 7.2920 1.1060 0.0000 O.3 1 <1> 0.0000 25 C 5.5600 3.1060 0.0000 C.3 1 <1> 0.0000 26 C 4.6940 3.6060 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 25 1 3 2 3 1 4 2 25 1 5 3 4 1 6 3 24 1 7 4 5 1 8 4 21 2 9 5 6 2 10 5 17 1 11 6 7 1 12 6 16 1 13 7 8 2 14 7 13 1 15 8 9 1 16 9 10 2 17 10 11 1 18 11 12 2 19 11 13 1 20 13 14 2 21 14 15 1 22 14 17 1 23 17 18 2 24 18 19 1 25 18 21 1 26 19 20 2 27 21 22 1 28 22 23 2 29 22 25 1 30 25 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Borrelidin 35 36 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.0620 0.4050 0.0000 O.3 1 <1> 0.0000 2 C 8.0620 1.4050 0.0000 C.2 1 <1> 0.0000 3 C 7.1960 1.9050 0.0000 C.3 1 <1> 0.0000 4 C 6.3300 1.4050 0.0000 C.3 1 <1> 0.0000 5 C 5.4640 1.9050 0.0000 C.3 1 <1> 0.0000 6 C 5.4640 2.9050 0.0000 C.3 1 <1> 0.0000 7 C 4.5980 1.4050 0.0000 C.3 1 <1> 0.0000 8 C 3.7320 1.9050 0.0000 C.3 1 <1> 0.0000 9 C 3.7320 2.9050 0.0000 C.3 1 <1> 0.0000 10 C 2.8660 1.4050 0.0000 C.3 1 <1> 0.0000 11 C 2.8660 0.4050 0.0000 C.3 1 <1> 0.0000 12 C 2.0000 -0.0950 0.0000 C.3 1 <1> 0.0000 13 C 3.7320 -0.0950 0.0000 C.3 1 <1> 0.0000 14 C 3.7320 -1.0950 0.0000 C.3 1 <1> 0.0000 15 C 2.8660 -1.5950 0.0000 C.3 1 <1> 0.0000 16 C 4.5980 -1.5950 0.0000 C.3 1 <1> 0.0000 17 C 5.4640 -1.0950 0.0000 C.2 1 <1> 0.0000 18 C 5.4640 -0.0950 0.0000 C.1 1 <1> 0.0000 19 N 5.4640 0.9050 0.0000 N.1 1 <1> 0.0000 20 C 6.3300 -1.5950 0.0000 C.2 1 <1> 0.0000 21 C 7.1960 -1.0950 0.0000 C.2 1 <1> 0.0000 22 C 8.0620 -1.5950 0.0000 C.2 1 <1> 0.0000 23 C 8.9280 -1.0950 0.0000 C.3 1 <1> 0.0000 24 O 4.5980 -2.5950 0.0000 O.3 1 <1> 0.0000 25 O 6.3300 0.4050 0.0000 O.3 1 <1> 0.0000 26 O 8.9280 1.9050 0.0000 O.2 1 <1> 0.0000 27 C 8.9280 -0.0950 0.0000 C.3 1 <1> 0.0000 28 C 9.7940 0.4050 0.0000 C.3 1 <1> 0.0000 29 C 9.8990 1.4000 0.0000 C.3 1 <1> 0.0000 30 C 10.8770 1.6070 0.0000 C.3 1 <1> 0.0000 31 C 11.3770 0.7410 0.0000 C.3 1 <1> 0.0000 32 C 10.7080 -0.0020 0.0000 C.3 1 <1> 0.0000 33 C 10.9160 -0.9800 0.0000 C.2 1 <1> 0.0000 34 O 10.1720 -1.6490 0.0000 O.2 1 <1> 0.0000 35 O 11.8670 -1.2890 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 27 1 3 2 3 1 4 2 26 2 5 3 4 1 6 4 5 1 7 4 25 1 8 5 6 1 9 5 7 1 10 7 8 1 11 8 9 1 12 8 10 1 13 10 11 1 14 11 12 1 15 11 13 1 16 13 14 1 17 14 15 1 18 14 16 1 19 16 17 1 20 16 24 1 21 17 18 1 22 17 20 2 23 18 19 3 24 20 21 1 25 21 22 2 26 22 23 1 27 23 27 1 28 27 28 1 29 28 29 1 30 28 32 1 31 29 30 1 32 30 31 1 33 31 32 1 34 32 33 1 35 33 34 2 36 33 35 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE farnesyl pyrophosphate 24 23 1 0 0 SMALL NO_CHARGES @ATOM 1 P 13.2580 -0.1420 0.0000 P.3 1 <1> 0.0000 2 O 13.7580 -1.0080 0.0000 O.2 1 <1> 0.0000 3 O 12.7580 0.7240 0.0000 O.3 1 <1> 0.0000 4 O 14.1240 0.3580 0.0000 O.3 1 <1> 0.0000 5 P 14.9900 -0.1420 0.0000 P.3 1 <1> 0.0000 6 O 14.4900 -1.0080 0.0000 O.2 1 <1> 0.0000 7 O 15.4900 0.7240 0.0000 O.3 1 <1> 0.0000 8 O 15.8560 -0.6420 0.0000 O.3 1 <1> 0.0000 9 O 12.3920 -0.6420 0.0000 O.3 1 <1> 0.0000 10 C 11.5260 -0.1420 0.0000 C.3 1 <1> 0.0000 11 C 10.6600 -0.6420 0.0000 C.2 1 <1> 0.0000 12 C 9.7940 -0.1420 0.0000 C.2 1 <1> 0.0000 13 C 9.7940 0.8580 0.0000 C.3 1 <1> 0.0000 14 C 8.9280 -0.6420 0.0000 C.3 1 <1> 0.0000 15 C 8.0620 -0.1420 0.0000 C.3 1 <1> 0.0000 16 C 7.1960 -0.6420 0.0000 C.2 1 <1> 0.0000 17 C 6.3300 -0.1420 0.0000 C.2 1 <1> 0.0000 18 C 6.3300 0.8580 0.0000 C.3 1 <1> 0.0000 19 C 5.4640 -0.6420 0.0000 C.3 1 <1> 0.0000 20 C 4.5980 -0.1420 0.0000 C.3 1 <1> 0.0000 21 C 3.7320 -0.6420 0.0000 C.2 1 <1> 0.0000 22 C 2.8660 -0.1420 0.0000 C.2 1 <1> 0.0000 23 C 2.8660 0.8580 0.0000 C.3 1 <1> 0.0000 24 C 2.0000 -0.6420 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 9 1 5 4 5 1 6 5 6 2 7 5 7 1 8 5 8 1 9 9 10 1 10 10 11 1 11 11 12 2 12 12 13 1 13 12 14 1 14 14 15 1 15 15 16 1 16 16 17 2 17 17 18 1 18 17 19 1 19 19 20 1 20 20 21 1 21 21 22 2 22 22 23 1 23 22 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Lavendamycin 30 34 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.3780 -2.8800 0.0000 O.3 1 <1> 0.0000 2 C 7.3990 -3.0850 0.0000 C.2 1 <1> 0.0000 3 C 6.7330 -2.3390 0.0000 C.ar 1 <1> 0.0000 4 C 5.7120 -2.5480 0.0000 C.ar 1 <1> 0.0000 5 C 5.3920 -3.4950 0.0000 C.3 1 <1> 0.0000 6 C 5.0270 -1.7630 0.0000 C.ar 1 <1> 0.0000 7 C 4.0270 -1.7630 0.0000 C.ar 1 <1> 0.0000 8 C 3.3420 -2.5480 0.0000 C.ar 1 <1> 0.0000 9 C 2.3220 -2.3390 0.0000 C.ar 1 <1> 0.0000 10 C 2.0000 -1.3480 0.0000 C.ar 1 <1> 0.0000 11 C 2.7030 -0.5800 0.0000 C.ar 1 <1> 0.0000 12 C 3.7180 -0.8120 0.0000 C.ar 1 <1> 0.0000 13 N 4.5270 -0.2240 0.0000 N.pl3 1 <1> 0.0000 14 C 5.3360 -0.8120 0.0000 C.ar 1 <1> 0.0000 15 C 6.3520 -0.5800 0.0000 C.ar 1 <1> 0.0000 16 C 6.6500 0.3750 0.0000 C.ar 1 <1> 0.0000 17 C 5.9470 1.1440 0.0000 C.ar 1 <1> 0.0000 18 C 6.2690 2.1340 0.0000 C.ar 1 <1> 0.0000 19 C 7.2890 2.3430 0.0000 C.ar 1 <1> 0.0000 20 C 7.5910 3.2960 0.0000 C.2 1 <1> 0.0000 21 C 8.5670 3.5120 0.0000 C.2 1 <1> 0.0000 22 C 9.2420 2.7740 0.0000 C.2 1 <1> 0.0000 23 C 8.9410 1.8210 0.0000 C.2 1 <1> 0.0000 24 O 9.6150 1.0830 0.0000 O.2 1 <1> 0.0000 25 N 10.2190 2.9890 0.0000 N.pl3 1 <1> 0.0000 26 O 6.9160 4.0340 0.0000 O.2 1 <1> 0.0000 27 C 7.9640 1.6050 0.0000 C.ar 1 <1> 0.0000 28 N 7.6650 0.6070 0.0000 N.ar 1 <1> 0.0000 29 N 7.0550 -1.3480 0.0000 N.ar 1 <1> 0.0000 30 O 7.0860 -4.0340 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 30 2 4 3 4 ar 5 3 29 ar 6 4 5 1 7 4 6 ar 8 6 7 1 9 6 14 ar 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 1 17 13 14 1 18 14 15 ar 19 15 16 1 20 15 29 ar 21 16 17 ar 22 16 28 ar 23 17 18 ar 24 18 19 ar 25 19 20 1 26 19 27 ar 27 20 21 1 28 20 26 2 29 21 22 2 30 22 23 1 31 22 25 1 32 23 24 2 33 23 27 1 34 27 28 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Cytostatin 29 29 1 0 0 SMALL NO_CHARGES @ATOM 1 P 10.6600 -2.3450 0.0000 P.3 1 <1> 0.0000 2 O 9.6600 -2.3450 0.0000 O.2 1 <1> 0.0000 3 O 10.6600 -3.3450 0.0000 O.3 1 <1> 0.0000 4 O 11.6600 -2.3450 0.0000 O.3 1 <1> 0.0000 5 O 10.6600 -1.3450 0.0000 O.3 1 <1> 0.0000 6 C 9.7940 -0.8450 0.0000 C.3 1 <1> 0.0000 7 C 8.9280 -1.3450 0.0000 C.3 1 <1> 0.0000 8 C 8.9280 -2.3450 0.0000 C.3 1 <1> 0.0000 9 C 8.0620 -0.8450 0.0000 C.3 1 <1> 0.0000 10 C 7.1960 -1.3450 0.0000 C.2 1 <1> 0.0000 11 C 6.3300 -0.8450 0.0000 C.2 1 <1> 0.0000 12 C 5.4640 -1.3450 0.0000 C.2 1 <1> 0.0000 13 C 4.5980 -0.8450 0.0000 C.2 1 <1> 0.0000 14 C 3.7320 -1.3450 0.0000 C.2 1 <1> 0.0000 15 C 2.8660 -0.8450 0.0000 C.2 1 <1> 0.0000 16 C 2.0000 -1.3450 0.0000 C.3 1 <1> 0.0000 17 O 8.0620 0.1550 0.0000 O.3 1 <1> 0.0000 18 C 9.7940 0.1550 0.0000 C.3 1 <1> 0.0000 19 C 10.6600 0.6550 0.0000 C.3 1 <1> 0.0000 20 C 10.6600 1.6550 0.0000 C.3 1 <1> 0.0000 21 C 9.7940 2.1550 0.0000 C.3 1 <1> 0.0000 22 C 11.5260 2.1550 0.0000 C.3 1 <1> 0.0000 23 C 11.5260 3.1550 0.0000 C.3 1 <1> 0.0000 24 C 12.3920 3.6550 0.0000 C.2 1 <1> 0.0000 25 C 13.2580 3.1550 0.0000 C.2 1 <1> 0.0000 26 C 13.2580 2.1550 0.0000 C.2 1 <1> 0.0000 27 O 14.1240 1.6550 0.0000 O.2 1 <1> 0.0000 28 C 10.6600 3.6550 0.0000 C.3 1 <1> 0.0000 29 O 12.3920 1.6550 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 6 18 1 8 7 8 1 9 7 9 1 10 9 10 1 11 9 17 1 12 10 11 2 13 11 12 1 14 12 13 2 15 13 14 1 16 14 15 2 17 15 16 1 18 18 19 1 19 19 20 1 20 20 21 1 21 20 22 1 22 22 23 1 23 22 29 1 24 23 24 1 25 23 28 1 26 24 25 2 27 25 26 1 28 26 27 2 29 26 29 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE (E)-2-methylgeranyl pyrophosphate 20 19 1 0 0 SMALL NO_CHARGES @ATOM 1 P 9.7940 0.2500 0.0000 P.3 1 <1> 0.0000 2 O 10.2940 -0.6160 0.0000 O.2 1 <1> 0.0000 3 O 9.2940 1.1160 0.0000 O.3 1 <1> 0.0000 4 O 10.6600 0.7500 0.0000 O.3 1 <1> 0.0000 5 P 11.5260 0.2500 0.0000 P.3 1 <1> 0.0000 6 O 11.0260 -0.6160 0.0000 O.2 1 <1> 0.0000 7 O 12.0260 1.1160 0.0000 O.3 1 <1> 0.0000 8 O 12.3920 -0.2500 0.0000 O.3 1 <1> 0.0000 9 O 8.9280 -0.2500 0.0000 O.3 1 <1> 0.0000 10 C 8.0620 0.2500 0.0000 C.3 1 <1> 0.0000 11 C 7.1960 -0.2500 0.0000 C.2 1 <1> 0.0000 12 C 7.1960 -1.2500 0.0000 C.3 1 <1> 0.0000 13 C 6.3300 0.2500 0.0000 C.2 1 <1> 0.0000 14 C 6.3300 1.2500 0.0000 C.3 1 <1> 0.0000 15 C 5.4640 -0.2500 0.0000 C.3 1 <1> 0.0000 16 C 4.5980 0.2500 0.0000 C.3 1 <1> 0.0000 17 C 3.7320 -0.2500 0.0000 C.2 1 <1> 0.0000 18 C 2.8660 0.2500 0.0000 C.2 1 <1> 0.0000 19 C 2.8660 1.2500 0.0000 C.3 1 <1> 0.0000 20 C 2.0000 -0.2500 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 9 1 5 4 5 1 6 5 6 2 7 5 7 1 8 5 8 1 9 9 10 1 10 10 11 1 11 11 12 1 12 11 13 2 13 13 14 1 14 13 15 1 15 15 16 1 16 16 17 1 17 17 18 2 18 18 19 1 19 18 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic U-62162 30 31 1 0 0 SMALL NO_CHARGES @ATOM 1 O 13.2590 -1.2320 0.0000 O.3 1 <1> 0.0000 2 C 12.3920 -1.7320 0.0000 C.3 1 <1> 0.0000 3 C 11.5260 -2.2320 0.0000 C.2 1 <1> 0.0000 4 C 10.6600 -1.7320 0.0000 C.2 1 <1> 0.0000 5 C 10.6600 -0.7320 0.0000 C.2 1 <1> 0.0000 6 C 11.5260 -0.2320 0.0000 C.3 1 <1> 0.0000 7 C 11.0260 0.6340 0.0000 C.3 1 <1> 0.0000 8 C 10.0260 0.6340 0.0000 C.3 1 <1> 0.0000 9 C 9.5260 1.5000 0.0000 C.3 1 <1> 0.0000 10 C 8.5260 1.5000 0.0000 C.3 1 <1> 0.0000 11 C 8.0260 2.3660 0.0000 C.2 1 <1> 0.0000 12 O 8.5260 3.2320 0.0000 O.2 1 <1> 0.0000 13 O 7.0260 2.3660 0.0000 O.3 1 <1> 0.0000 14 O 12.0260 0.6340 0.0000 O.3 1 <1> 0.0000 15 N 9.7940 -2.2320 0.0000 N.am 1 <1> 0.0000 16 C 8.9280 -1.7320 0.0000 C.2 1 <1> 0.0000 17 C 8.0620 -2.2320 0.0000 C.2 1 <1> 0.0000 18 C 7.1960 -1.7320 0.0000 C.2 1 <1> 0.0000 19 C 6.3300 -2.2320 0.0000 C.3 1 <1> 0.0000 20 C 6.3300 -3.2320 0.0000 C.3 1 <1> 0.0000 21 C 5.4640 -1.7320 0.0000 C.3 1 <1> 0.0000 22 C 4.5980 -2.2320 0.0000 C.3 1 <1> 0.0000 23 C 3.7320 -1.7320 0.0000 C.2 1 <1> 0.0000 24 C 2.8660 -2.2320 0.0000 C.2 1 <1> 0.0000 25 C 2.8660 -3.2320 0.0000 C.3 1 <1> 0.0000 26 C 2.0000 -1.7320 0.0000 C.3 1 <1> 0.0000 27 C 4.5980 -3.2320 0.0000 C.3 1 <1> 0.0000 28 O 8.9280 -0.7320 0.0000 O.2 1 <1> 0.0000 29 O 11.5260 -3.2320 0.0000 O.2 1 <1> 0.0000 30 C 12.3920 -0.7320 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 30 1 3 2 3 1 4 2 30 1 5 3 4 1 6 3 29 2 7 4 5 2 8 4 15 1 9 5 6 1 10 6 7 1 11 6 14 1 12 6 30 1 13 7 8 1 14 8 9 1 15 9 10 1 16 10 11 1 17 11 12 2 18 11 13 1 19 15 16 am 20 16 17 1 21 16 28 2 22 17 18 2 23 18 19 1 24 19 20 1 25 19 21 1 26 21 22 1 27 22 23 1 28 22 27 1 29 23 24 2 30 24 25 1 31 24 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Mycotrienol I 33 34 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.8440 3.0840 0.0000 O.3 1 <1> 0.0000 2 C 5.2350 2.2910 0.0000 C.3 1 <1> 0.0000 3 C 5.7350 1.4250 0.0000 C.2 1 <1> 0.0000 4 C 5.2350 0.5590 0.0000 C.3 1 <1> 0.0000 5 C 6.7350 1.4250 0.0000 C.2 1 <1> 0.0000 6 C 7.4420 0.7180 0.0000 C.3 1 <1> 0.0000 7 C 8.4400 0.8430 0.0000 C.3 1 <1> 0.0000 8 C 9.3060 0.3430 0.0000 C.2 1 <1> 0.0000 9 C 10.1720 0.8430 0.0000 C.2 1 <1> 0.0000 10 C 11.0380 0.3430 0.0000 C.2 1 <1> 0.0000 11 C 11.0380 -0.6570 0.0000 C.2 1 <1> 0.0000 12 C 10.1720 -1.1570 0.0000 C.2 1 <1> 0.0000 13 N 10.1720 -2.1570 0.0000 N.am 1 <1> 0.0000 14 C 9.3060 -2.6570 0.0000 C.2 1 <1> 0.0000 15 C 8.4400 -2.1570 0.0000 C.3 1 <1> 0.0000 16 C 8.4400 -1.1570 0.0000 C.3 1 <1> 0.0000 17 C 7.5740 -0.6570 0.0000 C.2 1 <1> 0.0000 18 C 6.7080 -1.1570 0.0000 C.2 1 <1> 0.0000 19 C 5.8420 -0.6570 0.0000 C.2 1 <1> 0.0000 20 C 4.9760 -1.1570 0.0000 C.2 1 <1> 0.0000 21 C 4.1100 -0.6570 0.0000 C.2 1 <1> 0.0000 22 C 4.1100 0.3430 0.0000 C.2 1 <1> 0.0000 23 C 3.4030 1.0500 0.0000 C.3 1 <1> 0.0000 24 C 3.4030 2.0500 0.0000 C.3 1 <1> 0.0000 25 O 2.5370 2.5500 0.0000 O.3 1 <1> 0.0000 26 O 8.7820 -0.2180 0.0000 O.3 1 <1> 0.0000 27 C 9.7670 -0.0440 0.0000 C.3 1 <1> 0.0000 28 O 9.3060 -3.6570 0.0000 O.2 1 <1> 0.0000 29 O 11.9040 0.8430 0.0000 O.2 1 <1> 0.0000 30 C 9.3060 -0.6570 0.0000 C.2 1 <1> 0.0000 31 O 9.3060 -1.6570 0.0000 O.2 1 <1> 0.0000 32 C 4.2690 2.5500 0.0000 C.3 1 <1> 0.0000 33 C 4.1380 3.5410 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 32 1 4 3 4 1 5 3 5 2 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 2 10 8 30 1 11 9 10 1 12 10 11 1 13 10 29 2 14 11 12 2 15 12 13 1 16 12 30 1 17 13 14 am 18 14 15 1 19 14 28 2 20 15 16 1 21 16 17 1 22 16 26 1 23 17 18 2 24 18 19 1 25 19 20 2 26 20 21 1 27 21 22 2 28 22 23 1 29 23 24 1 30 24 25 1 31 24 32 1 32 26 27 1 33 30 31 2 34 32 33 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Neoenactin M1 26 25 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3300 0.6900 0.0000 O.2 1 <1> 0.0000 2 C 6.3300 -0.3100 0.0000 C.2 1 <1> 0.0000 3 C 5.4640 -0.8100 0.0000 C.3 1 <1> 0.0000 4 C 4.5980 -0.3100 0.0000 C.3 1 <1> 0.0000 5 C 3.7320 -0.8100 0.0000 C.3 1 <1> 0.0000 6 C 2.8660 -0.3100 0.0000 C.3 1 <1> 0.0000 7 C 2.8660 0.6900 0.0000 C.3 1 <1> 0.0000 8 C 2.0000 -0.8100 0.0000 C.3 1 <1> 0.0000 9 C 7.1960 -0.8100 0.0000 C.3 1 <1> 0.0000 10 C 8.0620 -0.3100 0.0000 C.3 1 <1> 0.0000 11 C 8.9280 -0.8100 0.0000 C.3 1 <1> 0.0000 12 C 9.7940 -0.3100 0.0000 C.3 1 <1> 0.0000 13 C 10.6600 -0.8100 0.0000 C.3 1 <1> 0.0000 14 C 11.5260 -0.3100 0.0000 C.3 1 <1> 0.0000 15 C 12.3920 -0.8100 0.0000 C.2 1 <1> 0.0000 16 C 13.2580 -0.3100 0.0000 C.3 1 <1> 0.0000 17 C 14.1240 -0.8100 0.0000 C.3 1 <1> 0.0000 18 N 14.9900 -0.3100 0.0000 N.am 1 <1> 0.0000 19 C 15.8560 -0.8100 0.0000 C.2 1 <1> 0.0000 20 C 16.7220 -0.3100 0.0000 C.3 1 <1> 0.0000 21 C 16.7220 0.6900 0.0000 C.3 1 <1> 0.0000 22 O 17.5880 1.1900 0.0000 O.3 1 <1> 0.0000 23 N 17.5880 -0.8100 0.0000 N.3 1 <1> 0.0000 24 O 15.8560 -1.8100 0.0000 O.2 1 <1> 0.0000 25 O 14.9900 0.6900 0.0000 O.3 1 <1> 0.0000 26 O 12.3920 -1.8100 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 9 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 8 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 15 26 2 17 16 17 1 18 17 18 1 19 18 19 am 20 18 25 1 21 19 20 1 22 19 24 2 23 20 21 1 24 20 23 1 25 21 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Geranyl diphosphate 19 18 1 0 0 SMALL NO_CHARGES @ATOM 1 P 9.7940 -0.1420 0.0000 P.3 1 <1> 0.0000 2 O 10.2940 -1.0080 0.0000 O.2 1 <1> 0.0000 3 O 9.2940 0.7240 0.0000 O.3 1 <1> 0.0000 4 O 10.6600 0.3580 0.0000 O.3 1 <1> 0.0000 5 P 11.5260 -0.1420 0.0000 P.3 1 <1> 0.0000 6 O 11.0260 -1.0080 0.0000 O.2 1 <1> 0.0000 7 O 12.0260 0.7240 0.0000 O.3 1 <1> 0.0000 8 O 12.3920 -0.6420 0.0000 O.3 1 <1> 0.0000 9 O 8.9280 -0.6420 0.0000 O.3 1 <1> 0.0000 10 C 8.0620 -0.1420 0.0000 C.3 1 <1> 0.0000 11 C 7.1960 -0.6420 0.0000 C.2 1 <1> 0.0000 12 C 6.3300 -0.1420 0.0000 C.2 1 <1> 0.0000 13 C 6.3300 0.8580 0.0000 C.3 1 <1> 0.0000 14 C 5.4640 -0.6420 0.0000 C.3 1 <1> 0.0000 15 C 4.5980 -0.1420 0.0000 C.3 1 <1> 0.0000 16 C 3.7320 -0.6420 0.0000 C.2 1 <1> 0.0000 17 C 2.8660 -0.1420 0.0000 C.2 1 <1> 0.0000 18 C 2.8660 0.8580 0.0000 C.3 1 <1> 0.0000 19 C 2.0000 -0.6420 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 9 1 5 4 5 1 6 5 6 2 7 5 7 1 8 5 8 1 9 9 10 1 10 10 11 1 11 11 12 2 12 12 13 1 13 12 14 1 14 14 15 1 15 15 16 1 16 16 17 2 17 17 18 1 18 17 19 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Nisamycin 31 33 1 0 0 SMALL NO_CHARGES @ATOM 1 O 12.3930 -1.4150 0.0000 O.3 1 <1> 0.0000 2 C 11.5260 -1.9150 0.0000 C.3 1 <1> 0.0000 3 C 10.6600 -2.4150 0.0000 C.2 1 <1> 0.0000 4 C 9.7940 -1.9150 0.0000 C.2 1 <1> 0.0000 5 C 9.7940 -0.9150 0.0000 C.2 1 <1> 0.0000 6 C 10.6600 -0.4150 0.0000 C.3 1 <1> 0.0000 7 C 10.1600 0.4510 0.0000 C.2 1 <1> 0.0000 8 C 9.1600 0.4510 0.0000 C.2 1 <1> 0.0000 9 C 8.6600 1.3170 0.0000 C.2 1 <1> 0.0000 10 C 7.6600 1.3170 0.0000 C.2 1 <1> 0.0000 11 C 7.1600 2.1830 0.0000 C.2 1 <1> 0.0000 12 C 6.1600 2.1830 0.0000 C.2 1 <1> 0.0000 13 C 5.6600 3.0490 0.0000 C.2 1 <1> 0.0000 14 O 6.1600 3.9150 0.0000 O.2 1 <1> 0.0000 15 O 4.6600 3.0490 0.0000 O.3 1 <1> 0.0000 16 O 11.1600 0.4510 0.0000 O.3 1 <1> 0.0000 17 N 8.9280 -2.4150 0.0000 N.am 1 <1> 0.0000 18 C 8.0620 -1.9150 0.0000 C.2 1 <1> 0.0000 19 C 7.1960 -2.4150 0.0000 C.2 1 <1> 0.0000 20 C 6.3300 -1.9150 0.0000 C.2 1 <1> 0.0000 21 C 5.4640 -2.4150 0.0000 C.2 1 <1> 0.0000 22 C 4.5980 -1.9150 0.0000 C.2 1 <1> 0.0000 23 C 3.7320 -2.4150 0.0000 C.3 1 <1> 0.0000 24 C 3.7320 -3.4150 0.0000 C.3 1 <1> 0.0000 25 C 2.8660 -3.9150 0.0000 C.3 1 <1> 0.0000 26 C 2.0000 -3.4150 0.0000 C.3 1 <1> 0.0000 27 C 2.0000 -2.4150 0.0000 C.3 1 <1> 0.0000 28 C 2.8660 -1.9150 0.0000 C.3 1 <1> 0.0000 29 O 8.0620 -0.9150 0.0000 O.2 1 <1> 0.0000 30 O 10.6600 -3.4150 0.0000 O.2 1 <1> 0.0000 31 C 11.5260 -0.9150 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 31 1 3 2 3 1 4 2 31 1 5 3 4 1 6 3 30 2 7 4 5 2 8 4 17 1 9 5 6 1 10 6 7 1 11 6 16 1 12 6 31 1 13 7 8 2 14 8 9 1 15 9 10 2 16 10 11 1 17 11 12 2 18 12 13 1 19 13 14 2 20 13 15 1 21 17 18 am 22 18 19 1 23 18 29 2 24 19 20 2 25 20 21 1 26 21 22 2 27 22 23 1 28 23 24 1 29 23 28 1 30 24 25 1 31 25 26 1 32 26 27 1 33 27 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Furaquinocin A 29 31 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6240 1.9760 0.0000 O.3 1 <1> 0.0000 2 C 5.5700 1.6710 0.0000 C.ar 1 <1> 0.0000 3 C 6.4360 2.1710 0.0000 C.ar 1 <1> 0.0000 4 C 6.4200 3.2130 0.0000 C.2 1 <1> 0.0000 5 C 7.3180 3.7400 0.0000 C.2 1 <1> 0.0000 6 C 7.3140 4.7400 0.0000 C.3 1 <1> 0.0000 7 C 8.2200 3.2200 0.0000 C.2 1 <1> 0.0000 8 C 8.2120 2.1780 0.0000 C.2 1 <1> 0.0000 9 O 9.0720 1.6680 0.0000 O.2 1 <1> 0.0000 10 O 9.0880 3.7160 0.0000 O.3 1 <1> 0.0000 11 C 9.0920 4.7160 0.0000 C.3 1 <1> 0.0000 12 O 5.5480 3.7030 0.0000 O.2 1 <1> 0.0000 13 C 7.3020 1.6710 0.0000 C.ar 1 <1> 0.0000 14 C 7.3020 0.6710 0.0000 C.ar 1 <1> 0.0000 15 C 6.4360 0.1710 0.0000 C.ar 1 <1> 0.0000 16 O 6.4360 -0.8290 0.0000 O.3 1 <1> 0.0000 17 C 5.5700 0.6710 0.0000 C.ar 1 <1> 0.0000 18 C 4.6240 0.3660 0.0000 C.3 1 <1> 0.0000 19 C 4.9310 -0.5850 0.0000 C.3 1 <1> 0.0000 20 C 3.8140 -0.2200 0.0000 C.3 1 <1> 0.0000 21 C 3.9170 -1.2150 0.0000 C.3 1 <1> 0.0000 22 C 3.1070 -1.8010 0.0000 C.2 1 <1> 0.0000 23 C 3.2090 -2.7960 0.0000 C.2 1 <1> 0.0000 24 C 4.1220 -3.2040 0.0000 C.3 1 <1> 0.0000 25 C 2.3990 -3.3820 0.0000 C.3 1 <1> 0.0000 26 O 2.5020 -4.3770 0.0000 O.3 1 <1> 0.0000 27 O 2.9010 0.1880 0.0000 O.3 1 <1> 0.0000 28 C 4.0400 1.1710 0.0000 C.3 1 <1> 0.0000 29 C 3.0400 1.1710 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 28 1 3 2 3 ar 4 2 17 ar 5 3 4 1 6 3 13 ar 7 4 5 1 8 4 12 2 9 5 6 1 10 5 7 2 11 7 8 1 12 7 10 1 13 8 9 2 14 8 13 1 15 10 11 1 16 13 14 ar 17 14 15 ar 18 15 16 1 19 15 17 ar 20 17 18 1 21 18 19 1 22 18 20 1 23 18 28 1 24 20 21 1 25 20 27 1 26 21 22 1 27 22 23 2 28 23 24 1 29 23 25 1 30 25 26 1 31 28 29 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 12-deoxynogalonic acid 27 29 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.4140 2.4330 0.0000 O.3 1 <1> 0.0000 2 C 6.4260 1.4330 0.0000 C.ar 1 <1> 0.0000 3 C 7.3320 0.9190 0.0000 C.ar 1 <1> 0.0000 4 C 8.1960 1.4220 0.0000 C.2 1 <1> 0.0000 5 C 9.0640 0.9260 0.0000 C.3 1 <1> 0.0000 6 C 9.9280 1.4290 0.0000 C.2 1 <1> 0.0000 7 C 10.7960 0.9320 0.0000 C.3 1 <1> 0.0000 8 O 9.9240 2.4290 0.0000 O.2 1 <1> 0.0000 9 O 8.1920 2.4220 0.0000 O.2 1 <1> 0.0000 10 C 7.3320 -0.1220 0.0000 C.ar 1 <1> 0.0000 11 C 8.1960 -0.6260 0.0000 C.3 1 <1> 0.0000 12 C 8.1920 -1.6260 0.0000 C.2 1 <1> 0.0000 13 O 7.3240 -2.1220 0.0000 O.2 1 <1> 0.0000 14 O 9.0560 -2.1290 0.0000 O.3 1 <1> 0.0000 15 C 6.4260 -0.6360 0.0000 C.ar 1 <1> 0.0000 16 C 5.5320 -0.1020 0.0000 C.ar 1 <1> 0.0000 17 C 4.6660 -0.6020 0.0000 C.3 1 <1> 0.0000 18 C 3.8000 -0.1020 0.0000 C.ar 1 <1> 0.0000 19 C 2.9060 -0.6360 0.0000 C.ar 1 <1> 0.0000 20 C 2.0000 -0.1220 0.0000 C.ar 1 <1> 0.0000 21 C 2.0000 0.9190 0.0000 C.ar 1 <1> 0.0000 22 C 2.9060 1.4330 0.0000 C.ar 1 <1> 0.0000 23 O 2.9180 2.4330 0.0000 O.3 1 <1> 0.0000 24 C 3.8000 0.8980 0.0000 C.ar 1 <1> 0.0000 25 C 4.6660 1.3980 0.0000 C.2 1 <1> 0.0000 26 O 4.6660 2.3980 0.0000 O.2 1 <1> 0.0000 27 C 5.5320 0.8980 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 27 ar 4 3 4 1 5 3 10 ar 6 4 5 1 7 4 9 2 8 5 6 1 9 6 7 1 10 6 8 2 11 10 11 1 12 10 15 ar 13 11 12 1 14 12 13 2 15 12 14 1 16 15 16 ar 17 16 17 1 18 16 27 ar 19 17 18 1 20 18 19 ar 21 18 24 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 22 23 1 26 22 24 ar 27 24 25 1 28 25 26 2 29 25 27 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE DMAPP 14 13 1 0 0 SMALL NO_CHARGES @ATOM 1 P 6.3300 -0.2680 0.0000 P.3 1 <1> 0.0000 2 O 6.8300 -1.1340 0.0000 O.2 1 <1> 0.0000 3 O 5.8300 0.5980 0.0000 O.3 1 <1> 0.0000 4 O 7.1960 0.2320 0.0000 O.3 1 <1> 0.0000 5 P 8.0620 -0.2680 0.0000 P.3 1 <1> 0.0000 6 O 7.5620 -1.1340 0.0000 O.2 1 <1> 0.0000 7 O 8.5620 0.5980 0.0000 O.3 1 <1> 0.0000 8 O 8.9280 -0.7680 0.0000 O.3 1 <1> 0.0000 9 O 5.4640 -0.7680 0.0000 O.3 1 <1> 0.0000 10 C 4.5980 -0.2680 0.0000 C.3 1 <1> 0.0000 11 C 3.7320 -0.7680 0.0000 C.2 1 <1> 0.0000 12 C 2.8660 -0.2680 0.0000 C.2 1 <1> 0.0000 13 C 2.8660 0.7320 0.0000 C.3 1 <1> 0.0000 14 C 2.0000 -0.7680 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 9 1 5 4 5 1 6 5 6 2 7 5 7 1 8 5 8 1 9 9 10 1 10 10 11 1 11 11 12 2 12 12 13 1 13 12 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE isopentenyl pyrophosphate 14 13 1 0 0 SMALL NO_CHARGES @ATOM 1 P 6.3300 -0.2680 0.0000 P.3 1 <1> 0.0000 2 O 6.8300 -1.1340 0.0000 O.2 1 <1> 0.0000 3 O 5.8300 0.5980 0.0000 O.3 1 <1> 0.0000 4 O 7.1960 0.2320 0.0000 O.3 1 <1> 0.0000 5 P 8.0620 -0.2680 0.0000 P.3 1 <1> 0.0000 6 O 7.5620 -1.1340 0.0000 O.2 1 <1> 0.0000 7 O 8.5620 0.5980 0.0000 O.3 1 <1> 0.0000 8 O 8.9280 -0.7680 0.0000 O.3 1 <1> 0.0000 9 O 5.4640 -0.7680 0.0000 O.3 1 <1> 0.0000 10 C 4.5980 -0.2680 0.0000 C.3 1 <1> 0.0000 11 C 3.7320 -0.7680 0.0000 C.3 1 <1> 0.0000 12 C 2.8660 -0.2680 0.0000 C.2 1 <1> 0.0000 13 C 2.8660 0.7320 0.0000 C.2 1 <1> 0.0000 14 C 2.0000 -0.7680 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 9 1 5 4 5 1 6 5 6 2 7 5 7 1 8 5 8 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 2 13 12 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic FR 900137 16 15 1 0 0 SMALL NO_CHARGES @ATOM 1 P 3.7320 0.5000 0.0000 P.3 1 <1> 0.0000 2 N 4.5980 1.0000 0.0000 N.3 1 <1> 0.0000 3 C 4.5980 2.0000 0.0000 C.3 1 <1> 0.0000 4 N 5.4640 0.5000 0.0000 N.am 1 <1> 0.0000 5 C 6.3300 1.0000 0.0000 C.2 1 <1> 0.0000 6 C 7.1960 0.5000 0.0000 C.3 1 <1> 0.0000 7 C 7.1960 -0.5000 0.0000 C.3 1 <1> 0.0000 8 C 8.0620 -1.0000 0.0000 C.3 1 <1> 0.0000 9 C 8.9280 -0.5000 0.0000 C.3 1 <1> 0.0000 10 C 8.0620 -2.0000 0.0000 C.3 1 <1> 0.0000 11 N 8.0620 1.0000 0.0000 N.3 1 <1> 0.0000 12 O 6.3300 2.0000 0.0000 O.2 1 <1> 0.0000 13 O 4.2320 -0.3660 0.0000 O.2 1 <1> 0.0000 14 O 3.2320 1.3660 0.0000 O.3 1 <1> 0.0000 15 O 2.8660 0.0000 0.0000 O.3 1 <1> 0.0000 16 C 2.0000 0.5000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 13 2 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 4 5 am 8 5 6 1 9 5 12 2 10 6 7 1 11 6 11 1 12 7 8 1 13 8 9 1 14 8 10 1 15 15 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE LOMOFUNGIN 23 25 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.9180 2.5350 0.0000 O.3 1 <1> 0.0000 2 C 2.9060 1.5350 0.0000 C.ar 1 <1> 0.0000 3 C 2.0000 1.0210 0.0000 C.ar 1 <1> 0.0000 4 C 2.0000 -0.0210 0.0000 C.ar 1 <1> 0.0000 5 C 2.9060 -0.5350 0.0000 C.ar 1 <1> 0.0000 6 C 2.9180 -1.5350 0.0000 C.2 1 <1> 0.0000 7 O 3.7890 -2.0250 0.0000 O.2 1 <1> 0.0000 8 O 2.0570 -2.0450 0.0000 O.3 1 <1> 0.0000 9 C 2.0690 -3.0440 0.0000 C.3 1 <1> 0.0000 10 C 3.8000 0.0000 0.0000 C.ar 1 <1> 0.0000 11 N 4.6660 -0.5000 0.0000 N.2 1 <1> 0.0000 12 C 5.5320 0.0000 0.0000 C.2 1 <1> 0.0000 13 C 6.4260 -0.5350 0.0000 C.2 1 <1> 0.0000 14 C 7.3320 -0.0210 0.0000 C.2 1 <1> 0.0000 15 C 7.3320 1.0210 0.0000 C.2 1 <1> 0.0000 16 C 6.4260 1.5350 0.0000 C.2 1 <1> 0.0000 17 C 6.4140 2.5350 0.0000 C.2 1 <1> 0.0000 18 O 7.2750 3.0440 0.0000 O.2 1 <1> 0.0000 19 O 8.1960 1.5240 0.0000 O.3 1 <1> 0.0000 20 O 6.4140 -1.5350 0.0000 O.2 1 <1> 0.0000 21 C 5.5320 1.0000 0.0000 C.2 1 <1> 0.0000 22 N 4.6660 1.5000 0.0000 N.pl3 1 <1> 0.0000 23 C 3.8000 1.0000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 23 ar 4 3 4 ar 5 4 5 ar 6 5 6 1 7 5 10 ar 8 6 7 2 9 6 8 1 10 8 9 1 11 10 11 1 12 10 23 ar 13 11 12 2 14 12 13 1 15 12 21 1 16 13 14 1 17 13 20 2 18 14 15 2 19 15 16 1 20 15 19 1 21 16 17 1 22 16 21 2 23 17 18 2 24 21 22 1 25 22 23 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Oviedomycin 26 29 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5400 0.5260 0.0000 O.3 1 <1> 0.0000 2 C 3.4010 0.0160 0.0000 C.ar 1 <1> 0.0000 3 C 3.3930 -1.0260 0.0000 C.ar 1 <1> 0.0000 4 C 4.2950 -1.5470 0.0000 C.ar 1 <1> 0.0000 5 C 4.2860 -2.6320 0.0000 C.2 1 <1> 0.0000 6 C 5.2260 -3.1740 0.0000 C.2 1 <1> 0.0000 7 C 5.2300 -4.1740 0.0000 C.3 1 <1> 0.0000 8 C 6.1610 -2.6240 0.0000 C.2 1 <1> 0.0000 9 C 6.1450 -1.5400 0.0000 C.2 1 <1> 0.0000 10 O 7.0010 -1.0230 0.0000 O.2 1 <1> 0.0000 11 O 7.0330 -3.1140 0.0000 O.2 1 <1> 0.0000 12 O 3.4180 -3.1280 0.0000 O.3 1 <1> 0.0000 13 C 5.1930 -1.0190 0.0000 C.ar 1 <1> 0.0000 14 C 5.1770 0.0230 0.0000 C.ar 1 <1> 0.0000 15 C 6.0430 0.5230 0.0000 C.2 1 <1> 0.0000 16 C 6.0430 1.5230 0.0000 C.ar 1 <1> 0.0000 17 C 6.9530 2.0300 0.0000 C.ar 1 <1> 0.0000 18 C 6.9610 3.0710 0.0000 C.ar 1 <1> 0.0000 19 C 6.0590 3.5920 0.0000 C.ar 1 <1> 0.0000 20 C 5.1610 3.0640 0.0000 C.ar 1 <1> 0.0000 21 O 4.2890 3.5540 0.0000 O.3 1 <1> 0.0000 22 C 5.1770 2.0230 0.0000 C.ar 1 <1> 0.0000 23 C 4.3110 1.5230 0.0000 C.2 1 <1> 0.0000 24 O 3.4450 2.0230 0.0000 O.2 1 <1> 0.0000 25 O 6.9090 0.0230 0.0000 O.2 1 <1> 0.0000 26 C 4.3110 0.5230 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 26 ar 4 3 4 ar 5 4 5 1 6 4 13 ar 7 5 6 2 8 5 12 1 9 6 7 1 10 6 8 1 11 8 9 1 12 8 11 2 13 9 10 2 14 9 13 1 15 13 14 ar 16 14 15 1 17 14 26 ar 18 15 16 1 19 15 25 2 20 16 17 ar 21 16 22 ar 22 17 18 ar 23 18 19 ar 24 19 20 ar 25 20 21 1 26 20 22 ar 27 22 23 1 28 23 24 2 29 23 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE RK 1441A 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.9080 -2.0500 0.0000 O.3 1 <1> 0.0000 2 C 2.0000 -2.4680 0.0000 C.3 1 <1> 0.0000 3 C 3.0000 -1.0540 0.0000 C.3 1 <1> 0.0000 4 C 2.2510 -0.3990 0.0000 C.3 1 <1> 0.0000 5 C 2.6410 0.5150 0.0000 C.3 1 <1> 0.0000 6 C 3.6320 0.4290 0.0000 C.3 1 <1> 0.0000 7 C 4.2550 1.2110 0.0000 C.3 1 <1> 0.0000 8 N 5.2550 1.2110 0.0000 N.pl3 1 <1> 0.0000 9 C 5.8790 0.4290 0.0000 C.ar 1 <1> 0.0000 10 C 6.8690 0.7510 0.0000 C.ar 1 <1> 0.0000 11 C 7.6380 0.0490 0.0000 C.ar 1 <1> 0.0000 12 C 7.4060 -0.9670 0.0000 C.ar 1 <1> 0.0000 13 C 6.4090 -1.2660 0.0000 C.ar 1 <1> 0.0000 14 O 8.1370 -1.6500 0.0000 O.3 1 <1> 0.0000 15 C 7.9100 -2.6240 0.0000 C.3 1 <1> 0.0000 16 O 8.5920 0.3470 0.0000 O.3 1 <1> 0.0000 17 C 5.6560 -0.5460 0.0000 C.ar 1 <1> 0.0000 18 C 4.7550 -0.9800 0.0000 C.2 1 <1> 0.0000 19 O 4.7550 -1.9800 0.0000 O.2 1 <1> 0.0000 20 O 3.8210 2.1120 0.0000 O.3 1 <1> 0.0000 21 N 3.8540 -0.5460 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 21 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 21 1 9 7 8 1 10 7 20 1 11 8 9 1 12 9 10 ar 13 9 17 ar 14 10 11 ar 15 11 12 ar 16 11 16 1 17 12 13 ar 18 12 14 1 19 13 17 ar 20 14 15 1 21 17 18 1 22 18 19 2 23 18 21 am @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Nanaomycin B 23 25 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.3320 0.3450 0.0000 O.3 1 <1> 0.0000 2 C 7.3320 -0.6960 0.0000 C.3 1 <1> 0.0000 3 C 8.1960 -1.2000 0.0000 C.3 1 <1> 0.0000 4 C 9.0640 -0.7030 0.0000 C.2 1 <1> 0.0000 5 O 9.0680 0.2970 0.0000 O.2 1 <1> 0.0000 6 O 9.9280 -1.2060 0.0000 O.3 1 <1> 0.0000 7 C 6.4260 -1.2100 0.0000 C.3 1 <1> 0.0000 8 C 5.5320 -0.6750 0.0000 C.3 1 <1> 0.0000 9 C 4.6660 -1.1750 0.0000 C.2 1 <1> 0.0000 10 C 3.8000 -0.6750 0.0000 C.ar 1 <1> 0.0000 11 C 2.9060 -1.2100 0.0000 C.ar 1 <1> 0.0000 12 C 2.0000 -0.6960 0.0000 C.ar 1 <1> 0.0000 13 C 2.0000 0.3450 0.0000 C.ar 1 <1> 0.0000 14 C 2.9060 0.8590 0.0000 C.ar 1 <1> 0.0000 15 O 2.9180 1.8590 0.0000 O.3 1 <1> 0.0000 16 C 3.8000 0.3250 0.0000 C.ar 1 <1> 0.0000 17 C 4.6660 0.8250 0.0000 C.2 1 <1> 0.0000 18 O 4.6660 1.8250 0.0000 O.2 1 <1> 0.0000 19 O 4.6660 -2.1750 0.0000 O.2 1 <1> 0.0000 20 C 5.5320 0.3250 0.0000 C.3 1 <1> 0.0000 21 O 5.5320 1.3250 0.0000 O.3 1 <1> 0.0000 22 C 6.4260 0.8590 0.0000 C.3 1 <1> 0.0000 23 C 6.9160 1.7310 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 22 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 5 2 7 4 6 1 8 7 8 1 9 8 9 1 10 8 20 1 11 9 10 1 12 9 19 2 13 10 11 ar 14 10 16 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 1 19 14 16 ar 20 16 17 1 21 17 18 2 22 17 20 1 23 20 21 1 24 20 22 1 25 22 23 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE MM 4550 18 19 1 0 0 SMALL NO_CHARGES @ATOM 1 S 7.2190 -0.0300 0.0000 S.3 1 <1> 0.0000 2 C 7.7190 0.8360 0.0000 C.2 1 <1> 0.0000 3 C 8.7190 0.8360 0.0000 C.2 1 <1> 0.0000 4 N 9.2190 1.7020 0.0000 N.pl3 1 <1> 0.0000 5 C 6.2190 -0.0300 0.0000 C.2 1 <1> 0.0000 6 C 5.6310 -0.8390 0.0000 C.2 1 <1> 0.0000 7 C 5.9400 -1.7900 0.0000 C.2 1 <1> 0.0000 8 O 5.2710 -2.5330 0.0000 O.2 1 <1> 0.0000 9 O 6.9190 -1.9980 0.0000 O.3 1 <1> 0.0000 10 N 4.6800 -0.5300 0.0000 N.am 1 <1> 0.0000 11 C 3.6720 -0.5340 0.0000 C.2 1 <1> 0.0000 12 C 3.6720 0.4740 0.0000 C.3 1 <1> 0.0000 13 C 2.9660 1.1830 0.0000 C.3 1 <1> 0.0000 14 C 2.0000 0.9260 0.0000 C.3 1 <1> 0.0000 15 O 3.2270 2.1480 0.0000 O.3 1 <1> 0.0000 16 O 2.9660 -1.2430 0.0000 O.2 1 <1> 0.0000 17 C 4.6800 0.4700 0.0000 C.3 1 <1> 0.0000 18 C 5.6310 0.7790 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 3 4 1 5 5 6 2 6 5 18 1 7 6 7 1 8 6 10 1 9 7 8 2 10 7 9 1 11 10 11 am 12 10 17 1 13 11 12 1 14 11 16 2 15 12 13 1 16 12 17 1 17 13 14 1 18 13 15 1 19 17 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Chicamycin A 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.9660 1.9550 0.0000 O.3 1 <1> 0.0000 2 C 5.5300 2.7810 0.0000 C.3 1 <1> 0.0000 3 C 5.4000 1.0540 0.0000 C.3 1 <1> 0.0000 4 C 4.7770 0.2720 0.0000 C.3 1 <1> 0.0000 5 C 3.7870 0.3580 0.0000 C.3 1 <1> 0.0000 6 C 3.3970 -0.5560 0.0000 C.3 1 <1> 0.0000 7 C 4.1450 -1.2110 0.0000 C.3 1 <1> 0.0000 8 O 2.4220 -0.7780 0.0000 O.3 1 <1> 0.0000 9 N 4.9990 -0.7030 0.0000 N.am 1 <1> 0.0000 10 C 5.9000 -1.1370 0.0000 C.2 1 <1> 0.0000 11 C 6.8010 -0.7030 0.0000 C.ar 1 <1> 0.0000 12 C 7.5540 -1.4230 0.0000 C.ar 1 <1> 0.0000 13 C 8.5520 -1.1240 0.0000 C.ar 1 <1> 0.0000 14 C 8.7830 -0.1080 0.0000 C.ar 1 <1> 0.0000 15 C 8.0140 0.5940 0.0000 C.ar 1 <1> 0.0000 16 O 9.7380 0.1900 0.0000 O.3 1 <1> 0.0000 17 O 9.2820 -1.8070 0.0000 O.3 1 <1> 0.0000 18 C 9.0560 -2.7810 0.0000 C.3 1 <1> 0.0000 19 C 7.0240 0.2720 0.0000 C.ar 1 <1> 0.0000 20 O 5.9000 -2.1370 0.0000 O.2 1 <1> 0.0000 21 N 6.4000 1.0540 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 21 1 5 4 5 1 6 4 9 1 7 5 6 1 8 6 7 1 9 6 8 1 10 7 9 1 11 9 10 am 12 10 11 1 13 10 20 2 14 11 12 ar 15 11 19 ar 16 12 13 ar 17 13 14 ar 18 13 17 1 19 14 15 ar 20 14 16 1 21 15 19 ar 22 17 18 1 23 19 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE RK 1441B 20 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.6570 -1.7930 0.0000 O.3 1 <1> 0.0000 2 C 2.7480 -0.7980 0.0000 C.3 1 <1> 0.0000 3 C 2.0000 -0.1430 0.0000 C.3 1 <1> 0.0000 4 C 2.3900 0.7720 0.0000 C.3 1 <1> 0.0000 5 C 3.3800 0.6850 0.0000 C.3 1 <1> 0.0000 6 C 4.0040 1.4670 0.0000 C.2 1 <1> 0.0000 7 N 5.0040 1.4670 0.0000 N.am 1 <1> 0.0000 8 C 5.6270 0.6850 0.0000 C.ar 1 <1> 0.0000 9 C 6.6180 1.0070 0.0000 C.ar 1 <1> 0.0000 10 C 7.3870 0.3050 0.0000 C.ar 1 <1> 0.0000 11 C 7.1550 -0.7110 0.0000 C.ar 1 <1> 0.0000 12 C 6.1570 -1.0100 0.0000 C.ar 1 <1> 0.0000 13 O 7.8850 -1.3940 0.0000 O.3 1 <1> 0.0000 14 C 7.6590 -2.3680 0.0000 C.3 1 <1> 0.0000 15 O 8.3410 0.6030 0.0000 O.3 1 <1> 0.0000 16 C 5.4050 -0.2900 0.0000 C.ar 1 <1> 0.0000 17 C 4.5040 -0.7240 0.0000 C.2 1 <1> 0.0000 18 O 4.5040 -1.7240 0.0000 O.2 1 <1> 0.0000 19 O 3.5700 2.3680 0.0000 O.2 1 <1> 0.0000 20 N 3.6030 -0.2900 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 20 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 20 1 8 6 7 am 9 6 19 2 10 7 8 1 11 8 9 ar 12 8 16 ar 13 9 10 ar 14 10 11 ar 15 10 15 1 16 11 12 ar 17 11 13 1 18 12 16 ar 19 13 14 1 20 16 17 1 21 17 18 2 22 17 20 am @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Epithienamycin 18 19 1 0 0 SMALL NO_CHARGES @ATOM 1 S 7.2190 -0.0300 0.0000 S.3 1 <1> 0.0000 2 C 7.7190 0.8360 0.0000 C.3 1 <1> 0.0000 3 C 8.7190 0.8360 0.0000 C.3 1 <1> 0.0000 4 N 9.2190 1.7020 0.0000 N.3 1 <1> 0.0000 5 C 6.2190 -0.0300 0.0000 C.2 1 <1> 0.0000 6 C 5.6310 -0.8390 0.0000 C.2 1 <1> 0.0000 7 C 5.9400 -1.7900 0.0000 C.2 1 <1> 0.0000 8 O 5.2710 -2.5330 0.0000 O.2 1 <1> 0.0000 9 O 6.9190 -1.9980 0.0000 O.3 1 <1> 0.0000 10 N 4.6800 -0.5300 0.0000 N.am 1 <1> 0.0000 11 C 3.6720 -0.5340 0.0000 C.2 1 <1> 0.0000 12 C 3.6720 0.4740 0.0000 C.3 1 <1> 0.0000 13 C 2.9660 1.1830 0.0000 C.3 1 <1> 0.0000 14 C 2.0000 0.9260 0.0000 C.3 1 <1> 0.0000 15 O 3.2270 2.1480 0.0000 O.3 1 <1> 0.0000 16 O 2.9660 -1.2430 0.0000 O.2 1 <1> 0.0000 17 C 4.6800 0.4700 0.0000 C.3 1 <1> 0.0000 18 C 5.6310 0.7790 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 5 6 2 6 5 18 1 7 6 7 1 8 6 10 1 9 7 8 2 10 7 9 1 11 10 11 am 12 10 17 1 13 11 12 1 14 11 16 2 15 12 13 1 16 12 17 1 17 13 14 1 18 13 15 1 19 17 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Homoalanosine 11 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 1.2500 0.0000 O.3 1 <1> 0.0000 2 C 4.5980 1.7500 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 1.2500 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 0.2500 0.0000 C.3 1 <1> 0.0000 5 C 2.8660 -0.2500 0.0000 C.3 1 <1> 0.0000 6 N 2.8660 -1.2500 0.0000 N.pl3 1 <1> 0.0000 7 N 3.7320 -1.7500 0.0000 N.2 1 <1> 0.0000 8 O 3.7320 -2.7500 0.0000 O.2 1 <1> 0.0000 9 O 2.0000 -1.7500 0.0000 O.3 1 <1> 0.0000 10 N 2.8660 1.7500 0.0000 N.3 1 <1> 0.0000 11 O 4.5980 2.7500 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 11 2 4 3 4 1 5 3 10 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 9 1 10 7 8 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Northienamycin 17 18 1 0 0 SMALL NO_CHARGES @ATOM 1 S 7.6570 0.1440 0.0000 S.3 1 <1> 0.0000 2 C 8.1570 1.0100 0.0000 C.3 1 <1> 0.0000 3 C 9.1570 1.0100 0.0000 C.3 1 <1> 0.0000 4 N 9.6570 1.8760 0.0000 N.3 1 <1> 0.0000 5 C 6.6570 0.1440 0.0000 C.2 1 <1> 0.0000 6 C 6.0690 -0.6650 0.0000 C.2 1 <1> 0.0000 7 C 6.3780 -1.6160 0.0000 C.2 1 <1> 0.0000 8 O 5.7090 -2.3590 0.0000 O.2 1 <1> 0.0000 9 O 7.3560 -1.8240 0.0000 O.3 1 <1> 0.0000 10 N 5.1180 -0.3560 0.0000 N.am 1 <1> 0.0000 11 C 4.1100 -0.3600 0.0000 C.2 1 <1> 0.0000 12 C 4.1100 0.6480 0.0000 C.3 1 <1> 0.0000 13 C 3.4040 1.3570 0.0000 C.3 1 <1> 0.0000 14 O 2.4380 1.1000 0.0000 O.3 1 <1> 0.0000 15 O 3.4040 -1.0680 0.0000 O.2 1 <1> 0.0000 16 C 5.1180 0.6440 0.0000 C.3 1 <1> 0.0000 17 C 6.0690 0.9530 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 5 6 2 6 5 17 1 7 6 7 1 8 6 10 1 9 7 8 2 10 7 9 1 11 10 11 am 12 10 16 1 13 11 12 1 14 11 15 2 15 12 13 1 16 12 16 1 17 13 14 1 18 16 17 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE DL-Alanosine 10 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.5000 0.0000 O.3 1 <1> 0.0000 2 N 3.4030 0.0000 0.0000 N.pl3 1 <1> 0.0000 3 C 4.2690 0.5000 0.0000 C.3 1 <1> 0.0000 4 C 5.1350 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 6.0010 0.5000 0.0000 C.2 1 <1> 0.0000 6 O 6.0010 1.5000 0.0000 O.2 1 <1> 0.0000 7 O 6.8670 0.0000 0.0000 O.3 1 <1> 0.0000 8 N 5.1350 -1.0000 0.0000 N.3 1 <1> 0.0000 9 N 3.4030 -1.0000 0.0000 N.2 1 <1> 0.0000 10 O 2.5370 -1.5000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 9 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 6 2 8 5 7 1 9 9 10 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE L-Alanosine 10 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.5000 0.0000 O.3 1 <1> 0.0000 2 N 3.4030 0.0000 0.0000 N.pl3 1 <1> 0.0000 3 C 4.2690 0.5000 0.0000 C.3 1 <1> 0.0000 4 C 5.1350 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 6.0010 0.5000 0.0000 C.2 1 <1> 0.0000 6 O 6.0010 1.5000 0.0000 O.2 1 <1> 0.0000 7 O 6.8670 0.0000 0.0000 O.3 1 <1> 0.0000 8 N 5.1350 -1.0000 0.0000 N.3 1 <1> 0.0000 9 N 3.4030 -1.0000 0.0000 N.2 1 <1> 0.0000 10 O 2.5370 -1.5000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 9 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 6 2 8 5 7 1 9 9 10 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Enaminomycin B 17 18 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3310 -0.6440 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 -1.1440 0.0000 C.3 1 <1> 0.0000 3 C 4.5980 -1.6440 0.0000 C.2 1 <1> 0.0000 4 C 3.7320 -1.1440 0.0000 C.2 1 <1> 0.0000 5 C 2.8660 -1.6440 0.0000 C.2 1 <1> 0.0000 6 O 2.0000 -1.1440 0.0000 O.2 1 <1> 0.0000 7 O 2.8660 -2.6440 0.0000 O.3 1 <1> 0.0000 8 C 3.7320 -0.1440 0.0000 C.2 1 <1> 0.0000 9 C 4.5980 0.3560 0.0000 C.3 1 <1> 0.0000 10 C 4.0980 1.2220 0.0000 C.3 1 <1> 0.0000 11 C 4.5980 2.0880 0.0000 C.2 1 <1> 0.0000 12 C 4.0980 2.9540 0.0000 C.3 1 <1> 0.0000 13 O 5.5980 2.0880 0.0000 O.2 1 <1> 0.0000 14 O 5.0980 1.2220 0.0000 O.3 1 <1> 0.0000 15 N 2.8660 0.3560 0.0000 N.pl3 1 <1> 0.0000 16 O 4.5980 -2.6440 0.0000 O.2 1 <1> 0.0000 17 C 5.4640 -0.1440 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 17 1 3 2 3 1 4 2 17 1 5 3 4 1 6 3 16 2 7 4 5 1 8 4 8 2 9 5 6 2 10 5 7 1 11 8 9 1 12 8 15 1 13 9 10 1 14 9 14 1 15 9 17 1 16 10 11 1 17 11 12 1 18 11 13 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE musacin b1 20 20 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 9 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 13 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 15 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 17 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 18 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 19 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 20 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 4 20 1 6 5 6 1 7 5 19 1 8 6 7 2 9 7 8 1 10 8 9 1 11 8 18 2 12 9 10 1 13 10 11 1 14 11 12 1 15 11 16 1 16 12 13 1 17 13 14 1 18 14 15 2 19 14 16 1 20 16 17 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE musacin b2 20 20 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 9 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 13 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 15 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 17 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 18 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 19 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 20 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 4 20 1 6 5 6 1 7 5 19 1 8 6 7 2 9 7 8 1 10 8 9 1 11 8 18 2 12 9 10 1 13 10 11 1 14 11 12 1 15 11 16 1 16 12 13 1 17 13 14 1 18 14 15 2 19 14 16 1 20 16 17 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE BRN 1354521 24 26 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0290 1.7040 0.0000 O.3 1 <1> 0.0000 2 C 6.9350 1.1910 0.0000 C.2 1 <1> 0.0000 3 C 6.9350 0.1490 0.0000 C.2 1 <1> 0.0000 4 C 7.7990 -0.3540 0.0000 C.ar 1 <1> 0.0000 5 C 8.6670 0.1420 0.0000 C.ar 1 <1> 0.0000 6 C 9.5310 -0.3610 0.0000 C.ar 1 <1> 0.0000 7 C 9.5270 -1.3610 0.0000 C.ar 1 <1> 0.0000 8 C 8.6590 -1.8580 0.0000 C.ar 1 <1> 0.0000 9 O 8.6560 -2.8580 0.0000 O.3 1 <1> 0.0000 10 O 10.3910 -1.8640 0.0000 O.3 1 <1> 0.0000 11 C 11.2590 -1.3680 0.0000 C.3 1 <1> 0.0000 12 C 7.7950 -1.3540 0.0000 C.ar 1 <1> 0.0000 13 C 6.0290 -0.3650 0.0000 C.2 1 <1> 0.0000 14 C 5.1350 0.1700 0.0000 C.ar 1 <1> 0.0000 15 C 4.2690 -0.3300 0.0000 C.ar 1 <1> 0.0000 16 C 3.4030 0.1700 0.0000 C.ar 1 <1> 0.0000 17 C 3.4030 1.1700 0.0000 C.ar 1 <1> 0.0000 18 C 4.2690 1.6700 0.0000 C.ar 1 <1> 0.0000 19 O 4.2690 2.6700 0.0000 O.3 1 <1> 0.0000 20 C 3.4030 3.1700 0.0000 C.3 1 <1> 0.0000 21 O 2.5370 1.6700 0.0000 O.3 1 <1> 0.0000 22 O 4.2690 -1.3300 0.0000 O.3 1 <1> 0.0000 23 O 6.0170 -1.3650 0.0000 O.2 1 <1> 0.0000 24 C 5.1350 1.1700 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 24 1 3 2 3 2 4 3 4 1 5 3 13 1 6 4 5 ar 7 4 12 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 10 1 12 8 9 1 13 8 12 ar 14 10 11 1 15 13 14 1 16 13 23 2 17 14 15 ar 18 14 24 ar 19 15 16 ar 20 15 22 1 21 16 17 ar 22 17 18 ar 23 17 21 1 24 18 19 1 25 18 24 ar 26 19 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE octoketide 4b 23 25 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.8660 1.5310 0.0000 O.3 1 <1> 0.0000 2 C 7.7320 1.0310 0.0000 C.ar 1 <1> 0.0000 3 C 8.6260 1.5650 0.0000 C.ar 1 <1> 0.0000 4 C 9.5320 1.0510 0.0000 C.ar 1 <1> 0.0000 5 C 9.5320 0.0100 0.0000 C.ar 1 <1> 0.0000 6 C 8.6260 -0.5040 0.0000 C.ar 1 <1> 0.0000 7 C 8.6140 -1.5040 0.0000 C.3 1 <1> 0.0000 8 O 10.3960 1.5550 0.0000 O.3 1 <1> 0.0000 9 C 7.7320 0.0310 0.0000 C.ar 1 <1> 0.0000 10 C 6.8660 -0.4690 0.0000 C.2 1 <1> 0.0000 11 C 6.0000 0.0310 0.0000 C.3 1 <1> 0.0000 12 O 6.8660 -1.4690 0.0000 O.2 1 <1> 0.0000 13 C 6.0000 1.0310 0.0000 C.3 1 <1> 0.0000 14 C 5.0000 1.0310 0.0000 C.3 1 <1> 0.0000 15 C 4.5000 0.1640 0.0000 C.2 1 <1> 0.0000 16 C 3.5000 0.1640 0.0000 C.2 1 <1> 0.0000 17 C 3.0000 -0.7020 0.0000 C.2 1 <1> 0.0000 18 C 3.5000 -1.5680 0.0000 C.2 1 <1> 0.0000 19 C 4.5000 -1.5680 0.0000 C.2 1 <1> 0.0000 20 O 5.0000 -2.4340 0.0000 O.3 1 <1> 0.0000 21 O 2.0000 -0.7020 0.0000 O.2 1 <1> 0.0000 22 O 5.0000 -0.7020 0.0000 O.3 1 <1> 0.0000 23 O 5.5000 1.8970 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 13 1 3 2 3 ar 4 2 9 ar 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 6 7 1 10 6 9 ar 11 9 10 1 12 10 11 1 13 10 12 2 14 11 13 1 15 13 14 1 16 13 23 1 17 14 15 1 18 15 16 2 19 15 22 1 20 16 17 1 21 17 18 1 22 17 21 2 23 18 19 2 24 19 20 1 25 19 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CHEMBL1224595 22 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.9340 -2.4020 0.0000 O.3 1 <1> 0.0000 2 O 10.4640 -2.4270 0.0000 O.2 1 <1> 0.0000 3 O 2.5360 -0.8750 0.0000 O.3 1 <1> 0.0000 4 O 9.5920 1.1180 0.0000 O.2 1 <1> 0.0000 5 O 11.3200 2.1250 0.0000 O.3 1 <1> 0.0000 6 N 6.9340 -0.4020 0.0000 N.2 1 <1> 0.0000 7 N 10.4640 -0.3780 0.0000 N.am 1 <1> 0.0000 8 C 7.8000 -0.9020 0.0000 C.2 1 <1> 0.0000 9 C 6.0680 -0.9020 0.0000 C.ar 1 <1> 0.0000 10 C 7.8000 -1.9020 0.0000 C.2 1 <1> 0.0000 11 C 6.0680 -1.9020 0.0000 C.ar 1 <1> 0.0000 12 C 4.2680 -0.8820 0.0000 C.ar 1 <1> 0.0000 13 C 8.6940 -0.3680 0.0000 C.2 1 <1> 0.0000 14 C 5.1740 -0.3680 0.0000 C.ar 1 <1> 0.0000 15 C 9.6000 -0.8820 0.0000 C.2 1 <1> 0.0000 16 C 8.6940 -2.4370 0.0000 C.2 1 <1> 0.0000 17 C 5.1740 -2.4370 0.0000 C.ar 1 <1> 0.0000 18 C 9.6000 -1.9230 0.0000 C.2 1 <1> 0.0000 19 C 4.2680 -1.9230 0.0000 C.ar 1 <1> 0.0000 20 C 3.4040 -0.3780 0.0000 C.3 1 <1> 0.0000 21 C 10.4600 0.6220 0.0000 C.2 1 <1> 0.0000 22 C 11.3240 1.1250 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 10 1 2 1 11 1 3 2 18 2 4 3 20 1 5 4 21 2 6 5 22 1 7 6 8 2 8 6 9 1 9 7 15 1 10 7 21 am 11 8 10 1 12 8 13 1 13 9 11 ar 14 9 14 ar 15 10 16 2 16 11 17 ar 17 12 14 ar 18 12 19 ar 19 12 20 1 20 13 15 2 21 15 18 1 22 16 18 1 23 17 19 ar 24 21 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE A58365B 20 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.8670 2.4270 0.0000 O.3 1 <1> 0.0000 2 C 6.8670 1.4270 0.0000 C.2 1 <1> 0.0000 3 C 6.0010 0.9270 0.0000 C.2 1 <1> 0.0000 4 C 6.0010 -0.0730 0.0000 C.2 1 <1> 0.0000 5 C 5.1350 -0.5730 0.0000 C.3 1 <1> 0.0000 6 C 4.2690 -0.0730 0.0000 C.3 1 <1> 0.0000 7 C 3.4030 -0.5730 0.0000 C.2 1 <1> 0.0000 8 O 3.4030 -1.5730 0.0000 O.2 1 <1> 0.0000 9 O 2.5370 -0.0730 0.0000 O.3 1 <1> 0.0000 10 C 6.8670 -0.5730 0.0000 C.2 1 <1> 0.0000 11 N 7.7330 -0.0730 0.0000 N.am 1 <1> 0.0000 12 C 8.6270 -0.6070 0.0000 C.3 1 <1> 0.0000 13 C 8.6160 -1.6070 0.0000 C.2 1 <1> 0.0000 14 O 7.7440 -2.0970 0.0000 O.2 1 <1> 0.0000 15 O 9.4760 -2.1170 0.0000 O.3 1 <1> 0.0000 16 C 9.5330 -0.0940 0.0000 C.3 1 <1> 0.0000 17 C 9.5330 0.9480 0.0000 C.3 1 <1> 0.0000 18 C 8.6270 1.4620 0.0000 C.3 1 <1> 0.0000 19 O 6.8670 -1.5730 0.0000 O.2 1 <1> 0.0000 20 C 7.7330 0.9270 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 20 2 4 3 4 2 5 4 5 1 6 4 10 1 7 5 6 1 8 6 7 1 9 7 8 2 10 7 9 1 11 10 11 am 12 10 19 2 13 11 12 1 14 11 20 1 15 12 13 1 16 12 16 1 17 13 14 2 18 13 15 1 19 16 17 1 20 17 18 1 21 18 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE A58365A 19 20 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.8670 -2.1200 0.0000 O.3 1 <1> 0.0000 2 C 6.8670 -1.1200 0.0000 C.2 1 <1> 0.0000 3 C 6.0010 -0.6200 0.0000 C.2 1 <1> 0.0000 4 C 6.0010 0.3800 0.0000 C.2 1 <1> 0.0000 5 C 5.1350 0.8800 0.0000 C.3 1 <1> 0.0000 6 C 4.2690 0.3800 0.0000 C.3 1 <1> 0.0000 7 C 3.4030 0.8800 0.0000 C.2 1 <1> 0.0000 8 O 3.4030 1.8800 0.0000 O.2 1 <1> 0.0000 9 O 2.5370 0.3800 0.0000 O.3 1 <1> 0.0000 10 C 6.8670 0.8800 0.0000 C.2 1 <1> 0.0000 11 N 7.7330 0.3800 0.0000 N.am 1 <1> 0.0000 12 C 8.6790 0.6840 0.0000 C.3 1 <1> 0.0000 13 C 8.9900 1.6350 0.0000 C.2 1 <1> 0.0000 14 O 8.3220 2.3790 0.0000 O.2 1 <1> 0.0000 15 O 9.9680 1.8410 0.0000 O.3 1 <1> 0.0000 16 C 9.2630 -0.1200 0.0000 C.3 1 <1> 0.0000 17 C 8.6790 -0.9250 0.0000 C.3 1 <1> 0.0000 18 O 6.8670 1.8800 0.0000 O.2 1 <1> 0.0000 19 C 7.7330 -0.6200 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 19 2 4 3 4 2 5 4 5 1 6 4 10 1 7 5 6 1 8 6 7 1 9 7 8 2 10 7 9 1 11 10 11 am 12 10 18 2 13 11 12 1 14 11 19 1 15 12 13 1 16 12 16 1 17 13 14 2 18 13 15 1 19 16 17 1 20 17 19 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE C07349 34 41 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.7140 2.8710 0.0000 O.3 1 <1> 0.0000 2 C 8.4510 1.8880 0.0000 C.3 1 <1> 0.0000 3 C 10.3150 1.4400 0.0000 C.3 1 <1> 0.0000 4 C 10.6740 0.5070 0.0000 C.3 1 <1> 0.0000 5 C 9.8970 -0.1220 0.0000 C.3 1 <1> 0.0000 6 O 9.9490 -1.1210 0.0000 O.3 1 <1> 0.0000 7 N 11.6400 0.2480 0.0000 N.3 1 <1> 0.0000 8 C 12.3470 0.9550 0.0000 C.3 1 <1> 0.0000 9 N 5.8260 1.2880 0.0000 N.pl3 1 <1> 0.0000 10 C 5.0480 1.9060 0.0000 C.ar 1 <1> 0.0000 11 C 5.0840 2.9410 0.0000 C.ar 1 <1> 0.0000 12 C 4.2020 3.4830 0.0000 C.ar 1 <1> 0.0000 13 C 3.2950 2.9830 0.0000 C.ar 1 <1> 0.0000 14 C 3.2830 1.9480 0.0000 C.ar 1 <1> 0.0000 15 C 4.1770 1.4260 0.0000 C.ar 1 <1> 0.0000 16 C 4.2840 0.4380 0.0000 C.ar 1 <1> 0.0000 17 C 3.7570 -0.4600 0.0000 C.ar 1 <1> 0.0000 18 C 2.7440 -0.6780 0.0000 C.2 1 <1> 0.0000 19 N 2.6370 -1.7080 0.0000 N.am 1 <1> 0.0000 20 C 3.5820 -2.1300 0.0000 C.3 1 <1> 0.0000 21 O 2.0000 -0.0100 0.0000 O.2 1 <1> 0.0000 22 C 4.2770 -1.3620 0.0000 C.ar 1 <1> 0.0000 23 C 5.3190 -1.3540 0.0000 C.ar 1 <1> 0.0000 24 C 6.1210 -1.9410 0.0000 C.ar 1 <1> 0.0000 25 C 6.1260 -2.9760 0.0000 C.ar 1 <1> 0.0000 26 C 7.0280 -3.4830 0.0000 C.ar 1 <1> 0.0000 27 C 7.9140 -2.9480 0.0000 C.ar 1 <1> 0.0000 28 C 7.8860 -1.9130 0.0000 C.ar 1 <1> 0.0000 29 C 6.9720 -1.4270 0.0000 C.ar 1 <1> 0.0000 30 N 6.8260 -0.4440 0.0000 N.pl3 1 <1> 0.0000 31 C 5.8260 -0.4440 0.0000 C.ar 1 <1> 0.0000 32 C 5.3260 0.4220 0.0000 C.ar 1 <1> 0.0000 33 C 8.1920 0.9220 0.0000 C.3 1 <1> 0.0000 34 C 7.9330 -0.0440 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 33 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 1 7 4 7 1 8 5 6 1 9 5 33 1 10 7 8 1 11 9 10 1 12 9 32 1 13 10 11 ar 14 10 15 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 1 20 16 17 ar 21 16 32 ar 22 17 18 1 23 17 22 ar 24 18 19 am 25 18 21 2 26 19 20 1 27 20 22 1 28 22 23 ar 29 23 24 1 30 23 31 ar 31 24 25 ar 32 24 29 ar 33 25 26 ar 34 26 27 ar 35 27 28 ar 36 28 29 ar 37 29 30 1 38 30 31 1 39 30 33 1 40 31 32 ar 41 33 34 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Thaxtomine A 32 35 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.8750 0.7260 0.0000 O.3 1 <1> 0.0000 2 C 7.9240 1.0370 0.0000 C.3 1 <1> 0.0000 3 C 8.6690 1.7040 0.0000 C.3 1 <1> 0.0000 4 C 9.6190 1.3940 0.0000 C.ar 1 <1> 0.0000 5 C 10.3640 2.0620 0.0000 C.ar 1 <1> 0.0000 6 C 11.3140 1.7510 0.0000 C.ar 1 <1> 0.0000 7 C 11.5200 0.7720 0.0000 C.ar 1 <1> 0.0000 8 C 10.7760 0.1050 0.0000 C.ar 1 <1> 0.0000 9 O 10.9820 -0.8740 0.0000 O.3 1 <1> 0.0000 10 C 9.8260 0.4150 0.0000 C.ar 1 <1> 0.0000 11 C 7.2570 1.7810 0.0000 C.2 1 <1> 0.0000 12 N 6.2780 1.5750 0.0000 N.am 1 <1> 0.0000 13 C 5.6100 2.3190 0.0000 C.3 1 <1> 0.0000 14 C 5.9670 0.6240 0.0000 C.3 1 <1> 0.0000 15 C 6.6350 -0.1200 0.0000 C.2 1 <1> 0.0000 16 O 6.3250 -1.0710 0.0000 O.2 1 <1> 0.0000 17 C 4.9890 0.4180 0.0000 C.3 1 <1> 0.0000 18 C 4.6780 -0.5330 0.0000 C.2 1 <1> 0.0000 19 C 5.2620 -1.3370 0.0000 C.2 1 <1> 0.0000 20 N 4.6780 -2.1420 0.0000 N.pl3 1 <1> 0.0000 21 C 3.7320 -1.8370 0.0000 C.ar 1 <1> 0.0000 22 C 2.8660 -2.3370 0.0000 C.ar 1 <1> 0.0000 23 C 2.0000 -1.8370 0.0000 C.ar 1 <1> 0.0000 24 C 2.0000 -0.8370 0.0000 C.ar 1 <1> 0.0000 25 C 2.8660 -0.3370 0.0000 C.ar 1 <1> 0.0000 26 N 2.8660 0.6630 0.0000 N.pl3 1 <1> 0.0000 27 O 3.7320 1.1630 0.0000 O.2 1 <1> 0.0000 28 O 2.0000 1.1630 0.0000 O.2 1 <1> 0.0000 29 C 3.7320 -0.8370 0.0000 C.ar 1 <1> 0.0000 30 O 7.5670 2.7310 0.0000 O.2 1 <1> 0.0000 31 N 7.6140 0.0860 0.0000 N.am 1 <1> 0.0000 32 C 8.2820 -0.6580 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 11 1 4 2 31 1 5 3 4 1 6 4 5 ar 7 4 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 1 12 8 10 ar 13 11 12 am 14 11 30 2 15 12 13 1 16 12 14 1 17 14 15 1 18 14 17 1 19 15 16 2 20 15 31 am 21 17 18 1 22 18 19 2 23 18 29 1 24 19 20 1 25 20 21 1 26 21 22 ar 27 21 29 ar 28 22 23 ar 29 23 24 ar 30 24 25 ar 31 25 26 1 32 25 29 ar 33 26 27 2 34 26 28 2 35 31 32 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Duazomycin 15 14 1 0 0 SMALL USER_CHARGES @ATOM 1 O 2.5370 1.7500 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 2.2500 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 1.7500 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 0.7500 0.0000 C.3 1 <1> 0.0000 5 C 3.4030 0.2500 0.0000 C.3 1 <1> 0.0000 6 C 3.4030 -0.7500 0.0000 C.2 1 <1> 0.0000 7 C 2.5370 -1.2500 0.0000 C.2 1 <1> 0.0000 8 N 2.5370 -2.2500 0.0000 N.2 1 <1> 1.0000 9 N 2.5370 -3.2500 0.0000 N.2 1 <1> -1.0000 10 O 4.2690 -1.2500 0.0000 O.3 1 <1> 0.0000 11 N 5.1350 2.2500 0.0000 N.am 1 <1> 0.0000 12 C 6.0010 1.7500 0.0000 C.2 1 <1> 0.0000 13 C 6.8670 2.2500 0.0000 C.3 1 <1> 0.0000 14 O 6.0010 0.7500 0.0000 O.2 1 <1> 0.0000 15 O 3.4030 3.2500 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 15 2 4 3 4 1 5 3 11 1 6 4 5 1 7 5 6 1 8 6 7 2 9 6 10 1 10 7 8 1 11 8 9 2 12 11 12 am 13 12 13 1 14 12 14 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE azaserine 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 O 3.4030 0.2500 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -0.7500 0.0000 C.2 1 <1> 0.0000 3 C 2.5370 -1.2500 0.0000 C.2 1 <1> 0.0000 4 N 2.5370 -2.2500 0.0000 N.2 1 <1> 1.0000 5 N 2.5370 -3.2500 0.0000 N.2 1 <1> -1.0000 6 O 4.2690 -1.2500 0.0000 O.3 1 <1> 0.0000 7 C 4.2690 0.7500 0.0000 C.3 1 <1> 0.0000 8 C 4.2690 1.7500 0.0000 C.3 1 <1> 0.0000 9 C 5.1350 2.2500 0.0000 C.2 1 <1> 0.0000 10 O 5.1350 3.2500 0.0000 O.2 1 <1> 0.0000 11 O 6.0010 1.7500 0.0000 O.3 1 <1> 0.0000 12 N 3.4030 2.2500 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 7 1 3 2 3 2 4 2 6 1 5 3 4 1 6 4 5 2 7 7 8 1 8 8 9 1 9 8 12 1 10 9 10 2 11 9 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE oxaloterpin b 31 33 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 7 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 10 N 0.0000 0.0000 0.0000 N.am 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 12 N 0.0000 0.0000 0.0000 N.am 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 15 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 16 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 17 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 18 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 19 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 20 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 21 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 22 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 23 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 24 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 25 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 26 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 27 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 28 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 29 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 30 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 31 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 24 1 3 1 31 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 22 1 8 5 6 1 9 5 20 1 10 5 21 1 11 6 7 1 12 6 18 1 13 7 8 1 14 8 9 1 15 9 10 am 16 9 17 2 17 10 11 am 18 11 12 am 19 11 16 2 20 12 13 1 21 13 14 1 22 14 15 1 23 18 19 1 24 19 22 1 25 22 23 1 26 22 31 1 27 24 25 1 28 25 26 1 29 25 28 1 30 25 29 1 31 26 27 2 32 29 30 1 33 30 31 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Ikarugamycin 35 39 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.6360 -3.2360 0.0000 O.3 1 <1> 0.0000 2 C 5.2290 -2.3230 0.0000 C.2 1 <1> 0.0000 3 C 4.2340 -2.2200 0.0000 C.2 1 <1> 0.0000 4 C 3.3920 -2.7560 0.0000 C.2 1 <1> 0.0000 5 N 2.5830 -2.1700 0.0000 N.am 1 <1> 0.0000 6 C 2.8320 -1.2030 0.0000 C.3 1 <1> 0.0000 7 C 2.4240 -0.2890 0.0000 C.3 1 <1> 0.0000 8 C 3.0110 0.5200 0.0000 C.3 1 <1> 0.0000 9 C 2.6040 1.4330 0.0000 C.3 1 <1> 0.0000 10 N 2.9620 2.3670 0.0000 N.am 1 <1> 0.0000 11 C 3.9490 2.5240 0.0000 C.2 1 <1> 0.0000 12 C 4.5790 1.7480 0.0000 C.2 1 <1> 0.0000 13 C 5.5740 1.6440 0.0000 C.2 1 <1> 0.0000 14 C 5.9810 0.7310 0.0000 C.3 1 <1> 0.0000 15 C 6.9760 0.6270 0.0000 C.3 1 <1> 0.0000 16 C 7.3810 -0.2800 0.0000 C.3 1 <1> 0.0000 17 C 6.7940 -1.0900 0.0000 C.2 1 <1> 0.0000 18 C 8.3700 -0.1770 0.0000 C.3 1 <1> 0.0000 19 C 8.5790 0.7940 0.0000 C.3 1 <1> 0.0000 20 C 9.4450 1.2940 0.0000 C.3 1 <1> 0.0000 21 C 10.3910 0.9900 0.0000 C.3 1 <1> 0.0000 22 C 10.9750 1.7940 0.0000 C.3 1 <1> 0.0000 23 C 11.9750 1.7940 0.0000 C.3 1 <1> 0.0000 24 C 10.3910 2.5990 0.0000 C.3 1 <1> 0.0000 25 C 10.7020 3.5500 0.0000 C.3 1 <1> 0.0000 26 C 11.6800 3.7560 0.0000 C.3 1 <1> 0.0000 27 C 9.4450 2.2940 0.0000 C.3 1 <1> 0.0000 28 C 8.5790 2.7940 0.0000 C.2 1 <1> 0.0000 29 C 7.7130 2.2940 0.0000 C.2 1 <1> 0.0000 30 C 7.7130 1.2940 0.0000 C.3 1 <1> 0.0000 31 O 4.3070 3.4580 0.0000 O.2 1 <1> 0.0000 32 O 3.3620 -3.7560 0.0000 O.2 1 <1> 0.0000 33 C 3.8260 -1.3060 0.0000 C.2 1 <1> 0.0000 34 O 4.4140 -0.4970 0.0000 O.2 1 <1> 0.0000 35 C 5.8160 -1.5140 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 2 3 2 35 1 4 3 4 1 5 3 33 1 6 4 5 am 7 4 32 2 8 5 6 1 9 6 7 1 10 6 33 1 11 7 8 1 12 8 9 1 13 9 10 1 14 10 11 am 15 11 12 1 16 11 31 2 17 12 13 2 18 13 14 1 19 14 15 1 20 15 16 1 21 15 30 1 22 16 17 1 23 16 18 1 24 17 35 2 25 18 19 1 26 19 20 1 27 19 30 1 28 20 21 1 29 20 27 1 30 21 22 1 31 22 23 1 32 22 24 1 33 24 25 1 34 24 27 1 35 25 26 1 36 27 28 1 37 28 29 2 38 29 30 1 39 33 34 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE N-formyl derivative 4, PMID: 21667925 25 26 1 0 0 SMALL NO_CHARGES @ATOM 1 C 1.7320 -1.0000 0.0000 C.3 1 <1> 0.0000 2 O 1.7320 0.0000 0.0000 O.3 1 <1> 0.0000 3 C 0.8660 0.5000 0.0000 C.ar 1 <1> 0.0000 4 C 0.8660 1.5000 0.0000 C.ar 1 <1> 0.0000 5 C 0.0000 2.0000 0.0000 C.ar 1 <1> 0.0000 6 C -0.8660 1.5000 0.0000 C.ar 1 <1> 0.0000 7 C -0.8660 0.5000 0.0000 C.ar 1 <1> 0.0000 8 C -1.7320 2.0000 0.0000 C.2 1 <1> 0.0000 9 C -2.5980 1.5000 0.0000 C.2 1 <1> 0.0000 10 C -3.4640 2.0000 0.0000 C.2 1 <1> 0.0000 11 C -3.4640 3.0000 0.0000 C.2 1 <1> 0.0000 12 C -4.3300 3.5000 0.0000 C.ar 1 <1> 0.0000 13 C -4.3300 4.5000 0.0000 C.ar 1 <1> 0.0000 14 C -5.1960 5.0000 0.0000 C.ar 1 <1> 0.0000 15 C -6.0620 4.5000 0.0000 C.ar 1 <1> 0.0000 16 C -6.0620 3.5000 0.0000 C.ar 1 <1> 0.0000 17 O -6.9280 5.0000 0.0000 O.3 1 <1> 0.0000 18 C -5.1960 3.0000 0.0000 C.ar 1 <1> 0.0000 19 N -4.3300 1.5000 0.0000 N.am 1 <1> 0.0000 20 C -5.1960 2.0000 0.0000 C.2 1 <1> 0.0000 21 O -6.0620 1.5000 0.0000 O.2 1 <1> 0.0000 22 N -2.5980 0.5000 0.0000 N.am 1 <1> 0.0000 23 C -3.4640 0.0000 0.0000 C.2 1 <1> 0.0000 24 O -4.3300 0.5000 0.0000 O.2 1 <1> 0.0000 25 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 3 25 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 8 1 9 7 25 ar 10 8 9 2 11 9 10 1 12 9 22 1 13 10 11 2 14 10 19 1 15 11 12 1 16 12 13 ar 17 12 18 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar 21 15 17 1 22 16 18 ar 23 19 20 am 24 20 21 2 25 22 23 am 26 23 24 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Rishirilide B 27 29 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.9160 0.6630 0.0000 O.3 1 <1> 0.0000 2 C 6.4260 -0.1970 0.0000 C.3 1 <1> 0.0000 3 C 5.5320 -0.7320 0.0000 C.ar 1 <1> 0.0000 4 C 4.6660 -0.2320 0.0000 C.ar 1 <1> 0.0000 5 C 3.8000 -0.7320 0.0000 C.ar 1 <1> 0.0000 6 C 2.9060 -0.1970 0.0000 C.ar 1 <1> 0.0000 7 C 2.0000 -0.7110 0.0000 C.ar 1 <1> 0.0000 8 C 2.0000 -1.7530 0.0000 C.ar 1 <1> 0.0000 9 C 2.9060 -2.2670 0.0000 C.ar 1 <1> 0.0000 10 O 2.9180 0.8030 0.0000 O.3 1 <1> 0.0000 11 C 3.8000 -1.7320 0.0000 C.ar 1 <1> 0.0000 12 C 4.6660 -2.2320 0.0000 C.ar 1 <1> 0.0000 13 C 5.5320 -1.7320 0.0000 C.ar 1 <1> 0.0000 14 C 6.4260 -2.2670 0.0000 C.2 1 <1> 0.0000 15 C 7.3320 -1.7530 0.0000 C.3 1 <1> 0.0000 16 C 8.1960 -2.2560 0.0000 C.3 1 <1> 0.0000 17 O 6.4140 -3.2670 0.0000 O.2 1 <1> 0.0000 18 C 6.9160 0.6740 0.0000 C.3 1 <1> 0.0000 19 C 6.4060 1.5350 0.0000 C.3 1 <1> 0.0000 20 C 6.8960 2.4060 0.0000 C.3 1 <1> 0.0000 21 C 7.8960 2.4180 0.0000 C.3 1 <1> 0.0000 22 C 6.3860 3.2670 0.0000 C.3 1 <1> 0.0000 23 C 7.3320 -0.7110 0.0000 C.3 1 <1> 0.0000 24 C 8.1960 -0.2080 0.0000 C.2 1 <1> 0.0000 25 O 8.1920 0.7920 0.0000 O.2 1 <1> 0.0000 26 O 9.0640 -0.7040 0.0000 O.3 1 <1> 0.0000 27 O 9.9280 -0.2010 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 18 1 4 2 23 1 5 3 4 ar 6 3 13 ar 7 4 5 ar 8 5 6 ar 9 5 11 ar 10 6 7 ar 11 6 10 1 12 7 8 ar 13 8 9 ar 14 9 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 1 18 14 15 1 19 14 17 2 20 15 16 1 21 15 23 1 22 18 19 1 23 19 20 1 24 20 21 1 25 20 22 1 26 23 24 1 27 24 25 2 28 24 26 1 29 26 27 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Bisanhydro-13-dihydrodaunomycinone 27 30 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.9340 -2.1390 0.0000 O.3 1 <1> 0.0000 2 C 6.9340 -1.1390 0.0000 C.ar 1 <1> 0.0000 3 C 6.0680 -0.6390 0.0000 C.ar 1 <1> 0.0000 4 C 5.1740 -1.1740 0.0000 C.ar 1 <1> 0.0000 5 C 4.2680 -0.6600 0.0000 C.ar 1 <1> 0.0000 6 C 4.2680 0.3820 0.0000 C.ar 1 <1> 0.0000 7 C 5.1740 0.8960 0.0000 C.ar 1 <1> 0.0000 8 C 3.4040 -1.1630 0.0000 C.3 1 <1> 0.0000 9 C 3.4080 -2.1630 0.0000 C.3 1 <1> 0.0000 10 O 2.5360 -0.6660 0.0000 O.3 1 <1> 0.0000 11 C 6.0680 0.3610 0.0000 C.ar 1 <1> 0.0000 12 C 6.9340 0.8610 0.0000 C.ar 1 <1> 0.0000 13 C 7.8000 0.3610 0.0000 C.ar 1 <1> 0.0000 14 C 8.6940 0.8960 0.0000 C.2 1 <1> 0.0000 15 C 9.6000 0.3820 0.0000 C.ar 1 <1> 0.0000 16 C 10.5310 0.9390 0.0000 C.ar 1 <1> 0.0000 17 C 11.4750 0.4040 0.0000 C.ar 1 <1> 0.0000 18 C 11.4750 -0.6810 0.0000 C.ar 1 <1> 0.0000 19 C 10.5310 -1.2170 0.0000 C.ar 1 <1> 0.0000 20 O 10.5190 1.9390 0.0000 O.3 1 <1> 0.0000 21 C 11.3800 2.4490 0.0000 C.3 1 <1> 0.0000 22 C 9.6000 -0.6600 0.0000 C.ar 1 <1> 0.0000 23 C 8.6940 -1.1740 0.0000 C.2 1 <1> 0.0000 24 O 8.6820 -2.1730 0.0000 O.2 1 <1> 0.0000 25 O 8.6820 1.8960 0.0000 O.2 1 <1> 0.0000 26 O 6.9340 1.8610 0.0000 O.3 1 <1> 0.0000 27 C 7.8000 -0.6390 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 27 ar 4 3 4 ar 5 3 11 ar 6 4 5 ar 7 5 6 ar 8 5 8 1 9 6 7 ar 10 7 11 ar 11 8 9 1 12 8 10 1 13 11 12 ar 14 12 13 ar 15 12 26 1 16 13 14 1 17 13 27 ar 18 14 15 1 19 14 25 2 20 15 16 ar 21 15 22 ar 22 16 17 ar 23 16 20 1 24 17 18 ar 25 18 19 ar 26 19 22 ar 27 20 21 1 28 22 23 1 29 23 24 2 30 23 27 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NONAME 27 30 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.0080 -0.2680 0.0000 O.3 1 <1> 0.0000 2 O 6.2790 -3.7680 0.0000 O.3 1 <1> 0.0000 3 O 6.5160 -0.2610 0.0000 O.2 1 <1> 0.0000 4 O 3.0520 1.7390 0.0000 O.2 1 <1> 0.0000 5 O 3.8960 3.2710 0.0000 O.3 1 <1> 0.0000 6 O 7.4360 3.2840 0.0000 O.3 1 <1> 0.0000 7 C 3.9020 -1.8300 0.0000 C.3 1 <1> 0.0000 8 C 3.0000 -1.3090 0.0000 C.3 1 <1> 0.0000 9 C 3.8940 -2.9150 0.0000 C.3 1 <1> 0.0000 10 C 4.8000 -1.3020 0.0000 C.2 1 <1> 0.0000 11 C 4.8330 -3.4580 0.0000 C.3 1 <1> 0.0000 12 C 5.7690 -2.9080 0.0000 C.3 1 <1> 0.0000 13 C 5.7520 -1.8230 0.0000 C.2 1 <1> 0.0000 14 C 4.7840 -0.2610 0.0000 C.2 1 <1> 0.0000 15 C 2.0000 -1.3050 0.0000 C.3 1 <1> 0.0000 16 C 2.4970 -2.1730 0.0000 C.3 1 <1> 0.0000 17 C 3.9180 0.2390 0.0000 C.2 1 <1> 0.0000 18 C 6.7690 -2.8960 0.0000 C.3 1 <1> 0.0000 19 C 5.6500 0.2390 0.0000 C.2 1 <1> 0.0000 20 C 3.9180 1.2390 0.0000 C.2 1 <1> 0.0000 21 C 5.6500 1.2390 0.0000 C.ar 1 <1> 0.0000 22 C 4.7840 1.7390 0.0000 C.ar 1 <1> 0.0000 23 C 4.7680 2.7810 0.0000 C.ar 1 <1> 0.0000 24 C 6.5600 1.7460 0.0000 C.ar 1 <1> 0.0000 25 C 5.6660 3.3080 0.0000 C.ar 1 <1> 0.0000 26 C 6.5680 2.7880 0.0000 C.ar 1 <1> 0.0000 27 C 5.6620 4.3080 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 8 1 2 1 17 1 3 2 12 1 4 3 19 2 5 4 20 2 6 5 23 1 7 6 26 1 8 7 8 1 9 7 9 1 10 7 10 1 11 8 15 1 12 8 16 1 13 9 11 1 14 10 13 2 15 10 14 1 16 11 12 1 17 12 13 1 18 12 18 1 19 14 17 2 20 14 19 1 21 17 20 1 22 19 21 1 23 20 22 1 24 21 22 ar 25 21 24 ar 26 22 23 ar 27 23 25 ar 28 24 26 ar 29 25 26 ar 30 25 27 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NONAME 27 30 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.0080 -0.2680 0.0000 O.3 1 <1> 0.0000 2 O 6.2790 -3.7680 0.0000 O.3 1 <1> 0.0000 3 O 6.5160 -0.2610 0.0000 O.2 1 <1> 0.0000 4 O 3.0520 1.7390 0.0000 O.2 1 <1> 0.0000 5 O 3.8960 3.2710 0.0000 O.3 1 <1> 0.0000 6 O 7.4360 3.2840 0.0000 O.3 1 <1> 0.0000 7 C 3.9020 -1.8300 0.0000 C.3 1 <1> 0.0000 8 C 3.0000 -1.3090 0.0000 C.3 1 <1> 0.0000 9 C 3.8940 -2.9150 0.0000 C.3 1 <1> 0.0000 10 C 4.8000 -1.3020 0.0000 C.2 1 <1> 0.0000 11 C 4.8330 -3.4580 0.0000 C.3 1 <1> 0.0000 12 C 5.7690 -2.9080 0.0000 C.3 1 <1> 0.0000 13 C 5.7520 -1.8230 0.0000 C.2 1 <1> 0.0000 14 C 4.7840 -0.2610 0.0000 C.2 1 <1> 0.0000 15 C 2.0000 -1.3050 0.0000 C.3 1 <1> 0.0000 16 C 2.4970 -2.1730 0.0000 C.3 1 <1> 0.0000 17 C 3.9180 0.2390 0.0000 C.2 1 <1> 0.0000 18 C 6.7690 -2.8960 0.0000 C.3 1 <1> 0.0000 19 C 5.6500 0.2390 0.0000 C.2 1 <1> 0.0000 20 C 3.9180 1.2390 0.0000 C.2 1 <1> 0.0000 21 C 5.6500 1.2390 0.0000 C.ar 1 <1> 0.0000 22 C 4.7840 1.7390 0.0000 C.ar 1 <1> 0.0000 23 C 4.7680 2.7810 0.0000 C.ar 1 <1> 0.0000 24 C 6.5600 1.7460 0.0000 C.ar 1 <1> 0.0000 25 C 5.6660 3.3080 0.0000 C.ar 1 <1> 0.0000 26 C 6.5680 2.7880 0.0000 C.ar 1 <1> 0.0000 27 C 5.6620 4.3080 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 8 1 2 1 17 1 3 2 12 1 4 3 19 2 5 4 20 2 6 5 23 1 7 6 26 1 8 7 8 1 9 7 9 1 10 7 10 1 11 8 15 1 12 8 16 1 13 9 11 1 14 10 13 2 15 10 14 1 16 11 12 1 17 12 13 1 18 12 18 1 19 14 17 2 20 14 19 1 21 17 20 1 22 19 21 1 23 20 22 1 24 21 22 ar 25 21 24 ar 26 22 23 ar 27 23 25 ar 28 24 26 ar 29 25 26 ar 30 25 27 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE LMPK12080068 23 25 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4920 2.1440 0.0000 O.3 1 <1> 0.0000 2 C 4.5980 1.6100 0.0000 C.ar 1 <1> 0.0000 3 C 3.7320 2.1100 0.0000 C.ar 1 <1> 0.0000 4 C 2.8660 1.6100 0.0000 C.ar 1 <1> 0.0000 5 C 2.8660 0.6100 0.0000 C.ar 1 <1> 0.0000 6 C 3.7320 0.1100 0.0000 C.ar 1 <1> 0.0000 7 O 2.0000 0.1100 0.0000 O.3 1 <1> 0.0000 8 O 2.0000 2.1100 0.0000 O.3 1 <1> 0.0000 9 C 4.5980 0.6100 0.0000 C.ar 1 <1> 0.0000 10 C 5.4920 0.0750 0.0000 C.2 1 <1> 0.0000 11 C 6.3980 0.5890 0.0000 C.2 1 <1> 0.0000 12 C 7.2620 0.0860 0.0000 C.ar 1 <1> 0.0000 13 C 8.1300 0.5820 0.0000 C.ar 1 <1> 0.0000 14 C 8.9940 0.0790 0.0000 C.ar 1 <1> 0.0000 15 C 8.9900 -0.9210 0.0000 C.ar 1 <1> 0.0000 16 C 8.1220 -1.4180 0.0000 C.ar 1 <1> 0.0000 17 O 8.1190 -2.4180 0.0000 O.3 1 <1> 0.0000 18 O 9.8540 -1.4240 0.0000 O.3 1 <1> 0.0000 19 C 10.7220 -0.9280 0.0000 C.3 1 <1> 0.0000 20 C 7.2580 -0.9140 0.0000 C.ar 1 <1> 0.0000 21 O 6.3900 -1.4110 0.0000 O.3 1 <1> 0.0000 22 C 6.3860 -2.4110 0.0000 C.3 1 <1> 0.0000 23 C 6.3980 1.6310 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 23 1 3 2 3 ar 4 2 9 ar 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 5 7 1 10 6 9 ar 11 9 10 1 12 10 11 2 13 11 12 1 14 11 23 1 15 12 13 ar 16 12 20 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 1 22 16 20 ar 23 18 19 1 24 20 21 1 25 21 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Naphthgeranine B 26 29 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.0080 0.1310 0.0000 O.3 1 <1> 0.0000 2 C 3.9180 0.6380 0.0000 C.2 1 <1> 0.0000 3 C 3.9180 1.6380 0.0000 C.2 1 <1> 0.0000 4 C 4.7840 2.1380 0.0000 C.ar 1 <1> 0.0000 5 C 4.7680 3.1790 0.0000 C.ar 1 <1> 0.0000 6 C 5.6660 3.7070 0.0000 C.ar 1 <1> 0.0000 7 C 6.5680 3.1860 0.0000 C.ar 1 <1> 0.0000 8 C 6.5600 2.1450 0.0000 C.ar 1 <1> 0.0000 9 O 7.4360 3.6830 0.0000 O.3 1 <1> 0.0000 10 O 3.8960 3.6690 0.0000 O.3 1 <1> 0.0000 11 C 5.6500 1.6380 0.0000 C.ar 1 <1> 0.0000 12 C 5.6500 0.6380 0.0000 C.2 1 <1> 0.0000 13 O 6.5160 0.1380 0.0000 O.2 1 <1> 0.0000 14 O 3.0520 2.1380 0.0000 O.2 1 <1> 0.0000 15 C 4.7840 0.1380 0.0000 C.2 1 <1> 0.0000 16 C 4.8000 -0.9040 0.0000 C.3 1 <1> 0.0000 17 C 5.7520 -1.4240 0.0000 C.2 1 <1> 0.0000 18 C 5.7690 -2.5090 0.0000 C.2 1 <1> 0.0000 19 C 6.6400 -2.9990 0.0000 C.3 1 <1> 0.0000 20 O 6.6520 -3.9990 0.0000 O.3 1 <1> 0.0000 21 C 4.8330 -3.0590 0.0000 C.3 1 <1> 0.0000 22 C 3.8940 -2.5160 0.0000 C.3 1 <1> 0.0000 23 C 3.9020 -1.4320 0.0000 C.3 1 <1> 0.0000 24 C 3.0000 -0.9110 0.0000 C.3 1 <1> 0.0000 25 C 2.4970 -1.7750 0.0000 C.3 1 <1> 0.0000 26 C 2.0000 -0.9070 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 24 1 3 2 3 1 4 2 15 2 5 3 4 1 6 3 14 2 7 4 5 ar 8 4 11 ar 9 5 6 ar 10 5 10 1 11 6 7 ar 12 7 8 ar 13 7 9 1 14 8 11 ar 15 11 12 1 16 12 13 2 17 12 15 1 18 15 16 1 19 16 17 1 20 16 23 1 21 17 18 2 22 18 19 1 23 18 21 1 24 19 20 1 25 21 22 1 26 22 23 1 27 23 24 1 28 24 25 1 29 24 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE daryamide B 24 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 10.1600 1.0670 0.0000 O.3 1 <1> 0.0000 2 C 10.6600 0.2010 0.0000 C.3 1 <1> 0.0000 3 C 11.5260 -0.2990 0.0000 C.2 1 <1> 0.0000 4 C 11.5260 -1.2990 0.0000 C.2 1 <1> 0.0000 5 C 10.6600 -1.7990 0.0000 C.2 1 <1> 0.0000 6 C 9.7940 -1.2990 0.0000 C.2 1 <1> 0.0000 7 N 8.9280 -1.7990 0.0000 N.am 1 <1> 0.0000 8 C 8.0620 -1.2990 0.0000 C.2 1 <1> 0.0000 9 C 7.1960 -1.7990 0.0000 C.2 1 <1> 0.0000 10 C 6.3300 -1.2990 0.0000 C.2 1 <1> 0.0000 11 C 5.4640 -1.7990 0.0000 C.2 1 <1> 0.0000 12 C 4.5980 -1.2990 0.0000 C.2 1 <1> 0.0000 13 C 3.7320 -1.7990 0.0000 C.3 1 <1> 0.0000 14 C 2.8660 -1.2990 0.0000 C.3 1 <1> 0.0000 15 C 2.8660 -0.2990 0.0000 C.3 1 <1> 0.0000 16 C 2.0000 -1.7990 0.0000 C.3 1 <1> 0.0000 17 O 8.0620 -0.2990 0.0000 O.2 1 <1> 0.0000 18 O 10.6600 -2.7990 0.0000 O.2 1 <1> 0.0000 19 C 9.7940 -0.2990 0.0000 C.2 1 <1> 0.0000 20 C 11.1600 1.0670 0.0000 C.3 1 <1> 0.0000 21 C 12.1600 1.0670 0.0000 C.3 1 <1> 0.0000 22 C 12.6600 1.9330 0.0000 C.2 1 <1> 0.0000 23 N 13.6600 1.9330 0.0000 N.am 1 <1> 0.0000 24 O 12.1600 2.7990 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 19 1 4 2 20 1 5 3 4 2 6 4 5 1 7 5 6 1 8 5 18 2 9 6 7 1 10 6 19 2 11 7 8 am 12 8 9 1 13 8 17 2 14 9 10 2 15 10 11 1 16 11 12 2 17 12 13 1 18 13 14 1 19 14 15 1 20 14 16 1 21 20 21 1 22 21 22 1 23 22 23 am 24 22 24 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 6-deoxyerythronolide B 27 27 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.8100 1.2990 0.0000 O.3 1 <1> 0.0000 2 C 6.3100 2.1650 0.0000 C.2 1 <1> 0.0000 3 C 5.3100 2.1650 0.0000 C.3 1 <1> 0.0000 4 C 4.8100 3.0310 0.0000 C.3 1 <1> 0.0000 5 C 4.8100 1.2990 0.0000 C.3 1 <1> 0.0000 6 C 3.8100 1.2990 0.0000 C.3 1 <1> 0.0000 7 C 3.3100 2.1650 0.0000 C.3 1 <1> 0.0000 8 C 3.3100 0.4330 0.0000 C.3 1 <1> 0.0000 9 C 3.8100 -0.4330 0.0000 C.3 1 <1> 0.0000 10 C 4.8100 -0.4330 0.0000 C.3 1 <1> 0.0000 11 C 3.3100 -1.2990 0.0000 C.3 1 <1> 0.0000 12 C 3.8100 -2.1650 0.0000 C.3 1 <1> 0.0000 13 C 3.3100 -3.0310 0.0000 C.3 1 <1> 0.0000 14 C 4.8100 -2.1650 0.0000 C.2 1 <1> 0.0000 15 C 5.3100 -1.2990 0.0000 C.3 1 <1> 0.0000 16 C 4.3100 -1.2990 0.0000 C.3 1 <1> 0.0000 17 C 6.3100 -1.2990 0.0000 C.3 1 <1> 0.0000 18 C 6.8100 -0.4330 0.0000 C.3 1 <1> 0.0000 19 C 7.8100 -0.4330 0.0000 C.3 1 <1> 0.0000 20 O 6.8100 -2.1650 0.0000 O.3 1 <1> 0.0000 21 O 5.3100 -3.0310 0.0000 O.2 1 <1> 0.0000 22 O 2.3100 0.4330 0.0000 O.3 1 <1> 0.0000 23 O 4.9840 0.3140 0.0000 O.3 1 <1> 0.0000 24 O 6.8100 3.0310 0.0000 O.2 1 <1> 0.0000 25 C 6.3100 0.4330 0.0000 C.3 1 <1> 0.0000 26 C 5.5440 1.0760 0.0000 C.3 1 <1> 0.0000 27 C 4.4630 0.6830 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 25 1 3 2 3 1 4 2 24 2 5 3 4 1 6 3 5 1 7 5 6 1 8 5 23 1 9 6 7 1 10 6 8 1 11 8 9 1 12 8 22 1 13 9 10 1 14 9 11 1 15 11 12 1 16 12 13 1 17 12 14 1 18 14 15 1 19 14 21 2 20 15 16 1 21 15 17 1 22 17 18 1 23 17 20 1 24 18 19 1 25 18 25 1 26 25 26 1 27 26 27 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Streptomyces metabolite 2880 II 21 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.0900 3.1640 0.0000 O.3 1 <1> 0.0000 2 C 7.1390 3.4730 0.0000 C.2 1 <1> 0.0000 3 C 6.3300 2.8860 0.0000 C.2 1 <1> 0.0000 4 C 5.5210 3.4730 0.0000 C.2 1 <1> 0.0000 5 C 5.8300 4.4240 0.0000 C.3 1 <1> 0.0000 6 O 4.5700 3.1640 0.0000 O.2 1 <1> 0.0000 7 N 6.3300 1.8860 0.0000 N.am 1 <1> 0.0000 8 C 5.4640 1.3860 0.0000 C.2 1 <1> 0.0000 9 C 5.4640 0.3860 0.0000 C.2 1 <1> 0.0000 10 C 4.5980 -0.1140 0.0000 C.2 1 <1> 0.0000 11 C 4.5980 -1.1140 0.0000 C.ar 1 <1> 0.0000 12 C 5.4640 -1.6140 0.0000 C.ar 1 <1> 0.0000 13 C 5.4640 -2.6140 0.0000 C.ar 1 <1> 0.0000 14 C 4.5980 -3.1140 0.0000 C.ar 1 <1> 0.0000 15 C 3.7320 -2.6140 0.0000 C.ar 1 <1> 0.0000 16 O 2.8660 -3.1140 0.0000 O.3 1 <1> 0.0000 17 C 2.0000 -2.6140 0.0000 C.3 1 <1> 0.0000 18 O 4.5980 -4.1140 0.0000 O.3 1 <1> 0.0000 19 C 3.7320 -1.6140 0.0000 C.ar 1 <1> 0.0000 20 O 4.5980 1.8860 0.0000 O.2 1 <1> 0.0000 21 C 6.8300 4.4240 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 2 3 2 21 1 4 3 4 1 5 3 7 1 6 4 5 1 7 4 6 2 8 5 21 1 9 7 8 am 10 8 9 1 11 8 20 2 12 9 10 2 13 10 11 1 14 11 12 ar 15 11 19 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 14 18 1 20 15 16 1 21 15 19 ar 22 16 17 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Platenolide II 26 26 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0010 0.0000 0.0000 O.3 1 <1> 0.0000 2 C 6.0010 1.0000 0.0000 C.3 1 <1> 0.0000 3 C 6.8670 1.5000 0.0000 C.3 1 <1> 0.0000 4 C 7.7330 1.0000 0.0000 C.3 1 <1> 0.0000 5 C 7.7330 0.0000 0.0000 C.3 1 <1> 0.0000 6 C 8.5990 -0.5000 0.0000 C.2 1 <1> 0.0000 7 O 9.4650 0.0000 0.0000 O.2 1 <1> 0.0000 8 O 8.5990 -1.5000 0.0000 O.3 1 <1> 0.0000 9 C 7.7330 -2.0000 0.0000 C.3 1 <1> 0.0000 10 C 7.7330 -3.0000 0.0000 C.3 1 <1> 0.0000 11 C 6.8670 -1.5000 0.0000 C.3 1 <1> 0.0000 12 C 6.0010 -2.0000 0.0000 C.2 1 <1> 0.0000 13 C 5.1350 -1.5000 0.0000 C.2 1 <1> 0.0000 14 C 4.2690 -2.0000 0.0000 C.2 1 <1> 0.0000 15 C 3.4030 -1.5000 0.0000 C.2 1 <1> 0.0000 16 C 3.4030 -0.5000 0.0000 C.3 1 <1> 0.0000 17 C 4.2690 0.0000 0.0000 C.3 1 <1> 0.0000 18 C 5.2690 0.0000 0.0000 C.3 1 <1> 0.0000 19 C 4.2690 1.0000 0.0000 C.3 1 <1> 0.0000 20 O 2.5370 0.0000 0.0000 O.3 1 <1> 0.0000 21 O 8.5990 1.5000 0.0000 O.3 1 <1> 0.0000 22 O 6.8670 2.5000 0.0000 O.3 1 <1> 0.0000 23 C 7.7330 3.0000 0.0000 C.3 1 <1> 0.0000 24 C 5.1350 1.5000 0.0000 C.3 1 <1> 0.0000 25 C 5.1350 2.5000 0.0000 C.3 1 <1> 0.0000 26 C 4.2690 3.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 24 1 4 3 4 1 5 3 22 1 6 4 5 1 7 4 21 1 8 5 6 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 9 11 1 14 11 12 1 15 12 13 2 16 13 14 1 17 14 15 2 18 15 16 1 19 16 17 1 20 16 20 1 21 17 18 1 22 17 19 1 23 19 24 1 24 22 23 1 25 24 25 1 26 25 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE MolPort-005-944-052 22 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1340 0.5410 0.0000 O.3 1 <1> 0.0000 2 O 9.5490 -2.0140 0.0000 O.3 1 <1> 0.0000 3 O 7.8000 2.0200 0.0000 O.3 1 <1> 0.0000 4 O 9.5490 2.0550 0.0000 O.2 1 <1> 0.0000 5 O 2.5380 -1.0100 0.0000 O.3 1 <1> 0.0000 6 O 3.3980 0.4930 0.0000 O.2 1 <1> 0.0000 7 C 6.9340 -0.4800 0.0000 C.ar 1 <1> 0.0000 8 C 6.9340 0.5200 0.0000 C.ar 1 <1> 0.0000 9 C 6.0400 -1.0140 0.0000 C.3 1 <1> 0.0000 10 C 5.1340 -0.5000 0.0000 C.3 1 <1> 0.0000 11 C 6.0400 1.0550 0.0000 C.3 1 <1> 0.0000 12 C 8.6660 -0.4800 0.0000 C.ar 1 <1> 0.0000 13 C 8.6660 0.5200 0.0000 C.ar 1 <1> 0.0000 14 C 9.5600 -1.0140 0.0000 C.3 1 <1> 0.0000 15 C 7.8000 -0.9800 0.0000 C.ar 1 <1> 0.0000 16 C 7.8000 1.0200 0.0000 C.ar 1 <1> 0.0000 17 C 10.4660 -0.5000 0.0000 C.3 1 <1> 0.0000 18 C 10.4660 0.5410 0.0000 C.3 1 <1> 0.0000 19 C 9.5600 1.0550 0.0000 C.2 1 <1> 0.0000 20 C 4.2700 -1.0040 0.0000 C.3 1 <1> 0.0000 21 C 6.0520 2.0550 0.0000 C.3 1 <1> 0.0000 22 C 3.4020 -0.5070 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 10 1 2 1 11 1 3 2 14 1 4 3 16 1 5 4 19 2 6 5 22 1 7 6 22 2 8 7 8 ar 9 7 9 1 10 7 15 ar 11 8 11 1 12 8 16 ar 13 9 10 1 14 10 20 1 15 11 21 1 16 12 13 ar 17 12 14 1 18 12 15 ar 19 13 16 ar 20 13 19 1 21 14 17 1 22 17 18 1 23 18 19 1 24 20 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE cinnabaramide B 25 27 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.7060 0.4100 0.0000 O.3 1 <1> 0.0000 2 C 2.7060 -0.5980 0.0000 C.2 1 <1> 0.0000 3 C 3.7140 -0.5940 0.0000 C.3 1 <1> 0.0000 4 C 3.7140 -1.5940 0.0000 C.3 1 <1> 0.0000 5 C 4.2140 -2.4600 0.0000 C.3 1 <1> 0.0000 6 C 3.7140 -3.3260 0.0000 C.2 1 <1> 0.0000 7 C 4.2140 -4.1920 0.0000 C.2 1 <1> 0.0000 8 C 5.2140 -4.1920 0.0000 C.3 1 <1> 0.0000 9 C 5.7140 -3.3260 0.0000 C.3 1 <1> 0.0000 10 C 5.2140 -2.4600 0.0000 C.3 1 <1> 0.0000 11 O 2.8480 -2.0940 0.0000 O.3 1 <1> 0.0000 12 N 4.6650 -0.9030 0.0000 N.am 1 <1> 0.0000 13 C 5.2530 -0.0940 0.0000 C.2 1 <1> 0.0000 14 C 4.6650 0.7150 0.0000 C.3 1 <1> 0.0000 15 C 4.9740 1.6660 0.0000 C.3 1 <1> 0.0000 16 C 5.9520 1.8740 0.0000 C.3 1 <1> 0.0000 17 C 6.2610 2.8250 0.0000 C.3 1 <1> 0.0000 18 C 7.2390 3.0330 0.0000 C.3 1 <1> 0.0000 19 C 7.5480 3.9840 0.0000 C.3 1 <1> 0.0000 20 C 8.5260 4.1920 0.0000 C.3 1 <1> 0.0000 21 O 4.3050 2.4090 0.0000 O.3 1 <1> 0.0000 22 O 6.2530 -0.0940 0.0000 O.2 1 <1> 0.0000 23 O 2.0000 -1.3070 0.0000 O.2 1 <1> 0.0000 24 C 3.7140 0.4060 0.0000 C.3 1 <1> 0.0000 25 C 3.7140 1.4060 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 24 1 3 2 3 1 4 2 23 2 5 3 4 1 6 3 12 1 7 3 24 1 8 4 5 1 9 4 11 1 10 5 6 1 11 5 10 1 12 6 7 2 13 7 8 1 14 8 9 1 15 9 10 1 16 12 13 am 17 13 14 1 18 13 22 2 19 14 15 1 20 14 24 1 21 15 16 1 22 15 21 1 23 16 17 1 24 17 18 1 25 18 19 1 26 19 20 1 27 24 25 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Rabelomycin 25 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.7290 -4.1040 0.0000 O.3 1 <1> 0.0000 2 C 5.2260 -3.2400 0.0000 C.3 1 <1> 0.0000 3 C 4.7290 -4.1080 0.0000 C.3 1 <1> 0.0000 4 C 6.1610 -2.6900 0.0000 C.3 1 <1> 0.0000 5 C 6.1450 -1.6060 0.0000 C.2 1 <1> 0.0000 6 C 5.1930 -1.0850 0.0000 C.ar 1 <1> 0.0000 7 C 5.1770 -0.0430 0.0000 C.ar 1 <1> 0.0000 8 C 6.0430 0.4570 0.0000 C.2 1 <1> 0.0000 9 C 6.0430 1.4570 0.0000 C.ar 1 <1> 0.0000 10 C 6.9530 1.9640 0.0000 C.ar 1 <1> 0.0000 11 C 6.9610 3.0050 0.0000 C.ar 1 <1> 0.0000 12 C 6.0590 3.5260 0.0000 C.ar 1 <1> 0.0000 13 C 5.1610 2.9980 0.0000 C.ar 1 <1> 0.0000 14 O 4.2890 3.4880 0.0000 O.3 1 <1> 0.0000 15 C 5.1770 1.9570 0.0000 C.ar 1 <1> 0.0000 16 C 4.3110 1.4570 0.0000 C.2 1 <1> 0.0000 17 O 3.4450 1.9570 0.0000 O.2 1 <1> 0.0000 18 O 6.9090 -0.0430 0.0000 O.2 1 <1> 0.0000 19 C 4.3110 0.4570 0.0000 C.ar 1 <1> 0.0000 20 C 3.4010 -0.0500 0.0000 C.ar 1 <1> 0.0000 21 C 3.3930 -1.0920 0.0000 C.ar 1 <1> 0.0000 22 O 2.5400 0.4600 0.0000 O.3 1 <1> 0.0000 23 C 4.2950 -1.6130 0.0000 C.ar 1 <1> 0.0000 24 O 7.0010 -1.0890 0.0000 O.2 1 <1> 0.0000 25 C 4.2860 -2.6980 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 25 1 5 4 5 1 6 5 6 1 7 5 24 2 8 6 7 ar 9 6 23 ar 10 7 8 1 11 7 19 ar 12 8 9 1 13 8 18 2 14 9 10 ar 15 9 15 ar 16 10 11 ar 17 11 12 ar 18 12 13 ar 19 13 14 1 20 13 15 ar 21 15 16 1 22 16 17 2 23 16 19 1 24 19 20 ar 25 20 21 ar 26 20 22 1 27 21 23 ar 28 23 25 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE fluostatin c 24 28 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 5 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 9 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 16 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 18 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 19 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 20 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 21 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 22 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 23 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 24 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 24 1 5 3 24 1 6 4 5 2 7 4 6 1 8 6 7 ar 9 6 21 ar 10 7 8 ar 11 8 9 1 12 8 10 ar 13 10 11 1 14 10 20 ar 15 11 12 ar 16 11 17 ar 17 12 13 ar 18 12 16 1 19 13 14 ar 20 14 15 ar 21 15 17 ar 22 17 18 1 23 18 19 2 24 18 20 1 25 20 21 ar 26 21 22 1 27 22 23 1 28 22 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Obscurolide A1 21 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.3150 2.0880 0.0000 O.3 1 <1> 0.0000 2 C 4.8150 2.9540 0.0000 C.2 1 <1> 0.0000 3 C 3.8370 2.7460 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 1.7520 0.0000 C.3 1 <1> 0.0000 5 N 2.8660 1.2520 0.0000 N.pl3 1 <1> 0.0000 6 C 2.8660 0.2520 0.0000 C.ar 1 <1> 0.0000 7 C 3.7320 -0.2480 0.0000 C.ar 1 <1> 0.0000 8 C 3.7320 -1.2480 0.0000 C.ar 1 <1> 0.0000 9 C 2.8660 -1.7480 0.0000 C.ar 1 <1> 0.0000 10 C 2.8660 -2.7480 0.0000 C.2 1 <1> 0.0000 11 O 3.7320 -3.2480 0.0000 O.2 1 <1> 0.0000 12 O 2.0000 -3.2480 0.0000 O.3 1 <1> 0.0000 13 C 2.0000 -1.2480 0.0000 C.ar 1 <1> 0.0000 14 C 2.0000 -0.2480 0.0000 C.ar 1 <1> 0.0000 15 O 5.2220 3.8680 0.0000 O.2 1 <1> 0.0000 16 C 4.6460 1.3450 0.0000 C.3 1 <1> 0.0000 17 C 4.8540 0.3670 0.0000 C.2 1 <1> 0.0000 18 C 5.8050 0.0580 0.0000 C.2 1 <1> 0.0000 19 C 6.0120 -0.9200 0.0000 C.3 1 <1> 0.0000 20 C 5.2690 -1.5890 0.0000 C.3 1 <1> 0.0000 21 O 6.9640 -1.2290 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 16 1 3 2 3 1 4 2 15 2 5 3 4 1 6 4 5 1 7 4 16 1 8 5 6 1 9 6 7 ar 10 6 14 ar 11 7 8 ar 12 8 9 ar 13 9 10 1 14 9 13 ar 15 10 11 2 16 10 12 1 17 13 14 ar 18 16 17 1 19 17 18 2 20 18 19 1 21 19 20 1 22 19 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 11-Demethyltomaymycin 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.2250 2.1120 0.0000 O.3 1 <1> 0.0000 2 C 5.6590 1.2110 0.0000 C.3 1 <1> 0.0000 3 C 5.0350 0.4290 0.0000 C.3 1 <1> 0.0000 4 C 4.0450 0.5150 0.0000 C.3 1 <1> 0.0000 5 C 3.6550 -0.3990 0.0000 C.2 1 <1> 0.0000 6 C 2.6800 -0.6220 0.0000 C.2 1 <1> 0.0000 7 C 2.0000 0.1120 0.0000 C.3 1 <1> 0.0000 8 C 4.4030 -1.0540 0.0000 C.3 1 <1> 0.0000 9 N 5.2580 -0.5460 0.0000 N.am 1 <1> 0.0000 10 C 6.1590 -0.9800 0.0000 C.2 1 <1> 0.0000 11 C 7.0600 -0.5460 0.0000 C.ar 1 <1> 0.0000 12 C 7.8120 -1.2660 0.0000 C.ar 1 <1> 0.0000 13 C 8.8100 -0.9670 0.0000 C.ar 1 <1> 0.0000 14 C 9.0420 0.0490 0.0000 C.ar 1 <1> 0.0000 15 C 8.2730 0.7510 0.0000 C.ar 1 <1> 0.0000 16 O 9.9960 0.3470 0.0000 O.3 1 <1> 0.0000 17 O 9.5400 -1.6500 0.0000 O.3 1 <1> 0.0000 18 C 9.3140 -2.6240 0.0000 C.3 1 <1> 0.0000 19 C 7.2820 0.4290 0.0000 C.ar 1 <1> 0.0000 20 O 6.1590 -1.9800 0.0000 O.2 1 <1> 0.0000 21 N 6.6590 1.2110 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 21 1 4 3 4 1 5 3 9 1 6 4 5 1 7 5 6 2 8 5 8 1 9 6 7 1 10 8 9 1 11 9 10 am 12 10 11 1 13 10 20 2 14 11 12 ar 15 11 19 ar 16 12 13 ar 17 13 14 ar 18 13 17 1 19 14 15 ar 20 14 16 1 21 15 19 ar 22 17 18 1 23 19 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Juglomycin Z 21 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 -0.3250 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 0.6750 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 1.1750 0.0000 C.3 1 <1> 0.0000 4 C 3.4030 0.6750 0.0000 C.2 1 <1> 0.0000 5 O 3.4030 -0.3250 0.0000 O.2 1 <1> 0.0000 6 O 2.5370 1.1750 0.0000 O.3 1 <1> 0.0000 7 C 6.0010 1.1750 0.0000 C.3 1 <1> 0.0000 8 C 6.8670 0.6750 0.0000 C.2 1 <1> 0.0000 9 C 7.7330 1.1750 0.0000 C.2 1 <1> 0.0000 10 C 8.5990 0.6750 0.0000 C.ar 1 <1> 0.0000 11 C 9.4930 1.2100 0.0000 C.ar 1 <1> 0.0000 12 C 10.3990 0.6960 0.0000 C.ar 1 <1> 0.0000 13 C 10.3990 -0.3450 0.0000 C.ar 1 <1> 0.0000 14 C 9.4930 -0.8590 0.0000 C.ar 1 <1> 0.0000 15 O 9.4820 -1.8590 0.0000 O.3 1 <1> 0.0000 16 C 8.5990 -0.3250 0.0000 C.ar 1 <1> 0.0000 17 C 7.7330 -0.8250 0.0000 C.2 1 <1> 0.0000 18 O 7.7330 -1.8250 0.0000 O.2 1 <1> 0.0000 19 O 7.7330 2.1750 0.0000 O.2 1 <1> 0.0000 20 C 6.8670 -0.3250 0.0000 C.2 1 <1> 0.0000 21 C 6.0010 -0.8250 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 4 5 2 6 4 6 1 7 7 8 1 8 8 9 1 9 8 20 2 10 9 10 1 11 9 19 2 12 10 11 ar 13 10 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 1 18 14 16 ar 19 16 17 1 20 17 18 2 21 17 20 1 22 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NSC658411 21 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.8670 3.5950 0.0000 O.2 1 <1> 0.0000 2 C 6.0010 3.0950 0.0000 C.2 1 <1> 0.0000 3 C 6.0010 2.0950 0.0000 C.3 1 <1> 0.0000 4 C 5.1350 1.5950 0.0000 C.3 1 <1> 0.0000 5 C 4.2690 2.0950 0.0000 C.3 1 <1> 0.0000 6 C 4.2690 3.0950 0.0000 C.2 1 <1> 0.0000 7 O 3.4030 3.5950 0.0000 O.2 1 <1> 0.0000 8 C 5.1350 0.5950 0.0000 C.3 1 <1> 0.0000 9 C 4.2690 0.0950 0.0000 C.2 1 <1> 0.0000 10 C 4.2690 -0.9050 0.0000 C.ar 1 <1> 0.0000 11 C 5.1350 -1.4050 0.0000 C.ar 1 <1> 0.0000 12 C 5.1350 -2.4050 0.0000 C.ar 1 <1> 0.0000 13 C 6.0010 -2.9050 0.0000 C.3 1 <1> 0.0000 14 C 4.2690 -2.9050 0.0000 C.ar 1 <1> 0.0000 15 C 3.4030 -2.4050 0.0000 C.ar 1 <1> 0.0000 16 C 2.5370 -2.9050 0.0000 C.3 1 <1> 0.0000 17 O 2.5370 -3.9050 0.0000 O.3 1 <1> 0.0000 18 C 3.4030 -1.4050 0.0000 C.ar 1 <1> 0.0000 19 O 2.5370 -0.9050 0.0000 O.3 1 <1> 0.0000 20 O 3.4030 0.5950 0.0000 O.2 1 <1> 0.0000 21 N 5.1350 3.5950 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 21 am 4 3 4 1 5 4 5 1 6 4 8 1 7 5 6 1 8 6 7 2 9 6 21 am 10 8 9 1 11 9 10 1 12 9 20 2 13 10 11 ar 14 10 18 ar 15 11 12 ar 16 12 13 1 17 12 14 ar 18 14 15 ar 19 15 16 1 20 15 18 ar 21 16 17 1 22 18 19 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Pyridazomycin 17 17 1 0 0 SMALL USER_CHARGES @ATOM 1 O 0.5370 0.6200 0.0000 O.3 1 <1> 0.0000 2 C 1.4030 1.1200 0.0000 C.2 1 <1> 0.0000 3 C 1.4030 2.1200 0.0000 C.3 1 <1> 0.0000 4 C 2.2690 2.6200 0.0000 C.3 1 <1> 0.0000 5 C 2.2690 3.6200 0.0000 C.3 1 <1> 0.0000 6 C 3.1350 4.1200 0.0000 C.3 1 <1> 0.0000 7 N 3.1350 5.1200 0.0000 N.4 1 <1> 1.0000 8 C 4.0010 5.6200 0.0000 C.2 1 <1> 0.0000 9 C 4.0010 6.6200 0.0000 C.2 1 <1> 0.0000 10 C 3.1350 7.1200 0.0000 C.2 1 <1> 0.0000 11 C 3.1350 8.1200 0.0000 C.2 1 <1> 0.0000 12 N 4.0010 8.6200 0.0000 N.am 1 <1> 0.0000 13 O 2.2690 8.6200 0.0000 O.2 1 <1> 0.0000 14 C 2.2690 6.6200 0.0000 C.2 1 <1> 0.0000 15 N 2.2690 5.6200 0.0000 N.2 1 <1> -1.0000 16 N 0.5370 2.6200 0.0000 N.3 1 <1> 0.0000 17 O 2.2690 0.6200 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 17 2 4 3 4 1 5 3 16 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 15 1 11 8 9 2 12 9 10 1 13 10 11 1 14 10 14 2 15 11 12 am 16 11 13 2 17 14 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CHEBI:35181 16 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 1.0000 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 1.5000 0.0000 C.2 1 <1> 0.0000 3 C 6.0010 1.0000 0.0000 C.2 1 <1> 0.0000 4 C 5.1350 2.5000 0.0000 C.2 1 <1> 0.0000 5 O 4.2690 3.0000 0.0000 O.2 1 <1> 0.0000 6 O 6.0010 3.0000 0.0000 O.3 1 <1> 0.0000 7 C 4.2690 0.0000 0.0000 C.3 1 <1> 0.0000 8 C 5.1350 -0.5000 0.0000 C.2 1 <1> 0.0000 9 C 5.1350 -1.5000 0.0000 C.2 1 <1> 0.0000 10 C 6.0010 -2.0000 0.0000 C.2 1 <1> 0.0000 11 O 6.8670 -1.5000 0.0000 O.2 1 <1> 0.0000 12 O 6.0010 -3.0000 0.0000 O.3 1 <1> 0.0000 13 C 4.2690 -2.0000 0.0000 C.2 1 <1> 0.0000 14 C 3.4030 -1.5000 0.0000 C.2 1 <1> 0.0000 15 C 3.4030 -0.5000 0.0000 C.3 1 <1> 0.0000 16 N 2.5370 0.0000 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 7 1 3 2 3 2 4 2 4 1 5 4 5 2 6 4 6 1 7 7 8 1 8 7 15 1 9 8 9 2 10 9 10 1 11 9 13 1 12 10 11 2 13 10 12 1 14 13 14 2 15 14 15 1 16 15 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic FR 32863 11 10 1 0 0 SMALL NO_CHARGES @ATOM 1 P 3.4030 0.0950 0.0000 P.3 1 <1> 0.0000 2 C 4.2690 0.5950 0.0000 C.2 1 <1> 0.0000 3 C 5.1350 0.0950 0.0000 C.2 1 <1> 0.0000 4 C 6.0010 0.5950 0.0000 C.3 1 <1> 0.0000 5 N 6.8670 0.0950 0.0000 N.am 1 <1> 0.0000 6 C 7.7330 0.5950 0.0000 C.2 1 <1> 0.0000 7 O 8.5990 0.0950 0.0000 O.2 1 <1> 0.0000 8 O 6.8670 -0.9050 0.0000 O.3 1 <1> 0.0000 9 O 3.9030 -0.7710 0.0000 O.2 1 <1> 0.0000 10 O 2.9030 0.9610 0.0000 O.3 1 <1> 0.0000 11 O 2.5370 -0.4050 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 2 3 1 10 1 4 1 11 1 5 2 3 2 6 3 4 1 7 4 5 1 8 5 6 am 9 5 8 1 10 6 7 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Pentalenolactone O 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.4950 -1.0750 0.0000 O.3 1 <1> 0.0000 2 C 5.6520 -1.6870 0.0000 C.2 1 <1> 0.0000 3 C 4.7040 -1.2560 0.0000 C.3 1 <1> 0.0000 4 C 4.2870 -2.1650 0.0000 C.3 1 <1> 0.0000 5 O 4.8650 -2.9810 0.0000 O.3 1 <1> 0.0000 6 C 4.6110 -0.2190 0.0000 C.3 1 <1> 0.0000 7 C 3.8710 -0.8820 0.0000 C.2 1 <1> 0.0000 8 C 2.8090 -0.5470 0.0000 C.2 1 <1> 0.0000 9 C 2.0000 -1.1350 0.0000 C.3 1 <1> 0.0000 10 C 2.8140 0.2620 0.0000 C.3 1 <1> 0.0000 11 C 2.0040 0.8490 0.0000 C.3 1 <1> 0.0000 12 C 5.4200 0.3690 0.0000 C.3 1 <1> 0.0000 13 C 5.1110 1.3200 0.0000 C.2 1 <1> 0.0000 14 C 5.6990 2.1290 0.0000 C.2 1 <1> 0.0000 15 O 6.6930 2.0250 0.0000 O.2 1 <1> 0.0000 16 O 5.2920 3.0430 0.0000 O.3 1 <1> 0.0000 17 C 4.1110 1.3200 0.0000 C.2 1 <1> 0.0000 18 C 3.8020 0.3690 0.0000 C.3 1 <1> 0.0000 19 O 3.7400 -1.5210 0.0000 O.3 1 <1> 0.0000 20 O 5.7530 -2.6820 0.0000 O.2 1 <1> 0.0000 21 C 6.3780 -0.0400 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 21 1 3 2 3 1 4 2 20 2 5 3 4 1 6 3 6 1 7 3 19 1 8 4 5 1 9 6 7 1 10 6 12 1 11 6 18 1 12 7 8 2 13 8 9 1 14 8 10 1 15 10 11 1 16 10 18 1 17 12 13 1 18 12 21 1 19 13 14 1 20 13 17 2 21 14 15 2 22 14 16 1 23 17 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE fosmidomycin 11 10 1 0 0 SMALL NO_CHARGES @ATOM 1 P 3.4030 -0.0460 0.0000 P.3 1 <1> 0.0000 2 C 4.2690 0.4540 0.0000 C.3 1 <1> 0.0000 3 C 5.1350 -0.0460 0.0000 C.3 1 <1> 0.0000 4 C 6.0010 0.4540 0.0000 C.3 1 <1> 0.0000 5 N 6.8670 -0.0460 0.0000 N.am 1 <1> 0.0000 6 C 7.7330 0.4540 0.0000 C.2 1 <1> 0.0000 7 O 8.5990 -0.0460 0.0000 O.2 1 <1> 0.0000 8 O 6.8670 -1.0460 0.0000 O.3 1 <1> 0.0000 9 O 3.9030 -0.9120 0.0000 O.2 1 <1> 0.0000 10 O 2.9030 0.8200 0.0000 O.3 1 <1> 0.0000 11 O 2.5370 -0.5460 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 2 3 1 10 1 4 1 11 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 am 9 5 8 1 10 6 7 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic FR 31564 11 10 1 0 0 SMALL NO_CHARGES @ATOM 1 P 3.4030 -0.2110 0.0000 P.3 1 <1> 0.0000 2 C 4.2690 0.2890 0.0000 C.3 1 <1> 0.0000 3 C 5.1350 -0.2110 0.0000 C.3 1 <1> 0.0000 4 C 6.0010 0.2890 0.0000 C.3 1 <1> 0.0000 5 N 6.8670 -0.2110 0.0000 N.am 1 <1> 0.0000 6 C 7.7330 0.2890 0.0000 C.2 1 <1> 0.0000 7 O 8.5990 -0.2110 0.0000 O.2 1 <1> 0.0000 8 O 6.8670 -1.2110 0.0000 O.3 1 <1> 0.0000 9 O 3.9030 -1.0770 0.0000 O.2 1 <1> 0.0000 10 O 2.5370 -0.7110 0.0000 O.3 1 <1> 0.0000 11 O 2.9030 0.6550 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 2 3 1 10 1 4 1 11 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 am 9 5 8 1 10 6 7 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE chorismic acid 16 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 0.8450 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 1.3450 0.0000 C.2 1 <1> 0.0000 3 C 6.0010 0.8450 0.0000 C.2 1 <1> 0.0000 4 C 5.1350 2.3450 0.0000 C.2 1 <1> 0.0000 5 O 4.2690 2.8450 0.0000 O.2 1 <1> 0.0000 6 O 6.0010 2.8450 0.0000 O.3 1 <1> 0.0000 7 C 4.2690 -0.1550 0.0000 C.3 1 <1> 0.0000 8 C 5.1350 -0.6550 0.0000 C.2 1 <1> 0.0000 9 C 5.1350 -1.6550 0.0000 C.2 1 <1> 0.0000 10 C 6.0010 -2.1550 0.0000 C.2 1 <1> 0.0000 11 O 6.8670 -1.6550 0.0000 O.2 1 <1> 0.0000 12 O 6.0010 -3.1550 0.0000 O.3 1 <1> 0.0000 13 C 4.2690 -2.1550 0.0000 C.2 1 <1> 0.0000 14 C 3.4030 -1.6550 0.0000 C.2 1 <1> 0.0000 15 C 3.4030 -0.6550 0.0000 C.3 1 <1> 0.0000 16 O 2.5370 -0.1550 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 7 1 3 2 3 2 4 2 4 1 5 4 5 2 6 4 6 1 7 7 8 1 8 7 15 1 9 8 9 2 10 9 10 1 11 9 13 1 12 10 11 2 13 10 12 1 14 13 14 2 15 14 15 1 16 15 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Isochorismic acid 16 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.8670 0.3450 0.0000 O.3 1 <1> 0.0000 2 C 7.7330 -0.1550 0.0000 C.2 1 <1> 0.0000 3 C 7.7330 -1.1550 0.0000 C.2 1 <1> 0.0000 4 C 8.5990 0.3450 0.0000 C.2 1 <1> 0.0000 5 O 8.5990 1.3450 0.0000 O.2 1 <1> 0.0000 6 O 9.4650 -0.1550 0.0000 O.3 1 <1> 0.0000 7 C 6.0010 -0.1550 0.0000 C.3 1 <1> 0.0000 8 C 6.0010 -1.1550 0.0000 C.2 1 <1> 0.0000 9 C 5.1350 -1.6550 0.0000 C.2 1 <1> 0.0000 10 C 4.2690 -1.1550 0.0000 C.2 1 <1> 0.0000 11 C 4.2690 -0.1550 0.0000 C.2 1 <1> 0.0000 12 C 3.4030 0.3450 0.0000 C.2 1 <1> 0.0000 13 O 3.4030 1.3450 0.0000 O.2 1 <1> 0.0000 14 O 2.5370 -0.1550 0.0000 O.3 1 <1> 0.0000 15 C 5.1350 0.3450 0.0000 C.3 1 <1> 0.0000 16 O 5.1350 1.3450 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 7 1 3 2 3 2 4 2 4 1 5 4 5 2 6 4 6 1 7 7 8 1 8 7 15 1 9 8 9 2 10 9 10 1 11 10 11 2 12 11 12 1 13 11 15 1 14 12 13 2 15 12 14 1 16 15 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE O-Carbamylserine 10 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.4030 -0.4400 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -1.4400 0.0000 C.2 1 <1> 0.0000 3 N 2.5370 -1.9400 0.0000 N.am 1 <1> 0.0000 4 O 4.2690 -1.9400 0.0000 O.2 1 <1> 0.0000 5 C 4.2690 0.0600 0.0000 C.3 1 <1> 0.0000 6 C 4.2690 1.0600 0.0000 C.3 1 <1> 0.0000 7 C 5.1350 1.5600 0.0000 C.2 1 <1> 0.0000 8 O 5.1350 2.5600 0.0000 O.2 1 <1> 0.0000 9 O 6.0010 1.0600 0.0000 O.3 1 <1> 0.0000 10 N 3.4030 1.5600 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 am 4 2 4 2 5 5 6 1 6 6 7 1 7 6 10 1 8 7 8 2 9 7 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Oryzoxymycin 16 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 9.4650 0.3450 0.0000 O.3 1 <1> 0.0000 2 C 8.5990 -0.1550 0.0000 C.3 1 <1> 0.0000 3 C 8.5990 -1.1550 0.0000 C.2 1 <1> 0.0000 4 C 7.7330 -1.6550 0.0000 C.2 1 <1> 0.0000 5 C 6.8670 -1.1550 0.0000 C.2 1 <1> 0.0000 6 C 6.8670 -0.1550 0.0000 C.2 1 <1> 0.0000 7 C 6.0010 0.3450 0.0000 C.2 1 <1> 0.0000 8 O 6.0010 1.3450 0.0000 O.2 1 <1> 0.0000 9 O 5.1350 -0.1550 0.0000 O.3 1 <1> 0.0000 10 C 4.2690 0.3450 0.0000 C.3 1 <1> 0.0000 11 C 3.4030 -0.1550 0.0000 C.2 1 <1> 0.0000 12 O 3.4030 -1.1550 0.0000 O.2 1 <1> 0.0000 13 O 2.5370 0.3450 0.0000 O.3 1 <1> 0.0000 14 C 4.2690 1.3450 0.0000 C.3 1 <1> 0.0000 15 C 7.7330 0.3450 0.0000 C.3 1 <1> 0.0000 16 N 7.7330 1.3450 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 15 1 4 3 4 2 5 4 5 1 6 5 6 2 7 6 7 1 8 6 15 1 9 7 8 2 10 7 9 1 11 9 10 1 12 10 11 1 13 10 14 1 14 11 12 2 15 11 13 1 16 15 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic FR-900098 12 11 1 0 0 SMALL NO_CHARGES @ATOM 1 P 3.4030 -0.0950 0.0000 P.3 1 <1> 0.0000 2 C 4.2690 0.4050 0.0000 C.3 1 <1> 0.0000 3 C 5.1350 -0.0950 0.0000 C.3 1 <1> 0.0000 4 C 6.0010 0.4050 0.0000 C.3 1 <1> 0.0000 5 N 6.8670 -0.0950 0.0000 N.am 1 <1> 0.0000 6 C 7.7330 0.4050 0.0000 C.2 1 <1> 0.0000 7 C 8.5990 -0.0950 0.0000 C.3 1 <1> 0.0000 8 O 7.7330 1.4050 0.0000 O.2 1 <1> 0.0000 9 O 6.8670 -1.0950 0.0000 O.3 1 <1> 0.0000 10 O 3.9030 -0.9610 0.0000 O.2 1 <1> 0.0000 11 O 2.9030 0.7710 0.0000 O.3 1 <1> 0.0000 12 O 2.5370 -0.5950 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 10 2 3 1 11 1 4 1 12 1 5 2 3 1 6 3 4 1 7 4 5 1 8 5 6 am 9 5 9 1 10 6 7 1 11 6 8 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE .beta.-Cyanoglutamic acid 12 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 -0.5950 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -0.0950 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 -0.5950 0.0000 C.3 1 <1> 0.0000 4 C 5.1350 -0.0950 0.0000 C.3 1 <1> 0.0000 5 C 5.1350 0.9050 0.0000 C.1 1 <1> 0.0000 6 N 5.1350 1.9050 0.0000 N.1 1 <1> 0.0000 7 C 6.0010 -0.5950 0.0000 C.3 1 <1> 0.0000 8 C 6.8670 -0.0950 0.0000 C.2 1 <1> 0.0000 9 O 6.8670 0.9050 0.0000 O.2 1 <1> 0.0000 10 O 7.7330 -0.5950 0.0000 O.3 1 <1> 0.0000 11 N 4.2690 -1.5950 0.0000 N.3 1 <1> 0.0000 12 O 3.4030 0.9050 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 12 2 4 3 4 1 5 3 11 1 6 4 5 1 7 4 7 1 8 5 6 3 9 7 8 1 10 8 9 2 11 8 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 beta.-Cyanoglutamic acid * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE phosphoenolpyruvate 10 9 1 0 0 SMALL NO_CHARGES @ATOM 1 P 3.4030 -0.2500 0.0000 P.3 1 <1> 0.0000 2 O 3.9030 -1.1160 0.0000 O.2 1 <1> 0.0000 3 O 2.9030 0.6160 0.0000 O.3 1 <1> 0.0000 4 O 2.5370 -0.7500 0.0000 O.3 1 <1> 0.0000 5 O 4.2690 0.2500 0.0000 O.3 1 <1> 0.0000 6 C 5.1350 -0.2500 0.0000 C.2 1 <1> 0.0000 7 C 5.1350 -1.2500 0.0000 C.2 1 <1> 0.0000 8 C 6.0010 0.2500 0.0000 C.2 1 <1> 0.0000 9 O 6.0010 1.2500 0.0000 O.2 1 <1> 0.0000 10 O 6.8670 -0.2500 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 8 9 2 9 8 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Cairomycin B 16 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.7660 1.4550 0.0000 O.2 1 <1> 0.0000 2 C 5.9000 0.9550 0.0000 C.2 1 <1> 0.0000 3 C 5.0340 1.4550 0.0000 C.3 1 <1> 0.0000 4 C 4.2320 1.9820 0.0000 C.3 1 <1> 0.0000 5 C 3.2720 1.9500 0.0000 C.3 1 <1> 0.0000 6 C 2.5060 1.3700 0.0000 C.3 1 <1> 0.0000 7 C 2.2160 0.4550 0.0000 C.3 1 <1> 0.0000 8 N 2.5060 -0.4600 0.0000 N.am 1 <1> 0.0000 9 C 3.2720 -1.0400 0.0000 C.2 1 <1> 0.0000 10 C 4.2320 -1.0720 0.0000 C.3 1 <1> 0.0000 11 C 5.0340 -0.5450 0.0000 C.3 1 <1> 0.0000 12 C 4.1680 -0.0450 0.0000 C.2 1 <1> 0.0000 13 O 3.1680 -0.0450 0.0000 O.2 1 <1> 0.0000 14 O 2.9370 -1.9820 0.0000 O.2 1 <1> 0.0000 15 N 4.1680 0.9550 0.0000 N.am 1 <1> 0.0000 16 N 5.9000 -0.0450 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 16 am 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 am 11 9 10 1 12 9 14 2 13 10 11 1 14 11 12 1 15 11 16 1 16 12 13 2 17 12 15 am @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Prephenic acid 16 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.3100 -2.6440 0.0000 O.3 1 <1> 0.0000 2 C 5.3100 -1.6440 0.0000 C.3 1 <1> 0.0000 3 C 4.4440 -1.1440 0.0000 C.2 1 <1> 0.0000 4 C 4.4440 -0.1440 0.0000 C.2 1 <1> 0.0000 5 C 5.3100 0.3560 0.0000 C.3 1 <1> 0.0000 6 C 5.8100 1.2220 0.0000 C.2 1 <1> 0.0000 7 O 5.3100 2.0880 0.0000 O.2 1 <1> 0.0000 8 O 6.8100 1.2220 0.0000 O.3 1 <1> 0.0000 9 C 6.1760 -0.1440 0.0000 C.2 1 <1> 0.0000 10 C 4.8100 1.2220 0.0000 C.3 1 <1> 0.0000 11 C 3.8100 1.2220 0.0000 C.2 1 <1> 0.0000 12 C 3.3100 2.0880 0.0000 C.2 1 <1> 0.0000 13 O 3.8100 2.9540 0.0000 O.2 1 <1> 0.0000 14 O 2.3100 2.0880 0.0000 O.3 1 <1> 0.0000 15 O 3.3100 0.3560 0.0000 O.2 1 <1> 0.0000 16 C 6.1760 -1.1440 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 16 1 4 3 4 2 5 4 5 1 6 5 6 1 7 5 9 1 8 5 10 1 9 6 7 2 10 6 8 1 11 9 16 2 12 10 11 1 13 11 12 1 14 11 15 2 15 12 13 2 16 12 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Proclavaminic acid 14 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.4820 0.4590 0.0000 O.3 1 <1> 0.0000 2 C 3.4480 0.2010 0.0000 C.3 1 <1> 0.0000 3 C 4.1550 0.9080 0.0000 C.3 1 <1> 0.0000 4 C 3.8970 1.8740 0.0000 C.3 1 <1> 0.0000 5 N 4.6040 2.5810 0.0000 N.3 1 <1> 0.0000 6 C 3.7070 -0.7650 0.0000 C.3 1 <1> 0.0000 7 C 4.6730 -1.0240 0.0000 C.2 1 <1> 0.0000 8 O 4.9320 -1.9900 0.0000 O.2 1 <1> 0.0000 9 O 5.3800 -0.3170 0.0000 O.3 1 <1> 0.0000 10 N 3.0000 -1.4720 0.0000 N.am 1 <1> 0.0000 11 C 3.0000 -2.4720 0.0000 C.2 1 <1> 0.0000 12 C 2.0000 -2.4720 0.0000 C.3 1 <1> 0.0000 13 O 3.7070 -3.1800 0.0000 O.2 1 <1> 0.0000 14 C 2.0000 -1.4720 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 4 5 1 6 6 7 1 7 6 10 1 8 7 8 2 9 7 9 1 10 10 11 am 11 10 14 1 12 11 12 1 13 11 13 2 14 12 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NSC176324 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 3.1330 -2.5790 0.0000 Cl 1 <1> 0.0000 2 C 3.7210 -1.7700 0.0000 C.2 1 <1> 0.0000 3 C 3.4120 -0.8190 0.0000 C.3 1 <1> 0.0000 4 C 4.2210 -0.2310 0.0000 C.3 1 <1> 0.0000 5 C 4.2210 0.7690 0.0000 C.3 1 <1> 0.0000 6 C 5.0870 1.2690 0.0000 C.2 1 <1> 0.0000 7 O 5.9530 0.7690 0.0000 O.2 1 <1> 0.0000 8 O 5.0870 2.2690 0.0000 O.3 1 <1> 0.0000 9 N 3.3550 1.2690 0.0000 N.3 1 <1> 0.0000 10 O 5.0300 -0.8190 0.0000 O.3 1 <1> 0.0000 11 O 2.4610 -0.5100 0.0000 O.3 1 <1> 0.0000 12 N 4.7210 -1.7700 0.0000 N.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 12 2 4 3 4 1 5 3 11 1 6 4 5 1 7 4 10 1 8 5 6 1 9 5 9 1 10 6 7 2 11 6 8 1 12 10 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Hydroxy acivicin 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 3.1330 -2.5790 0.0000 Cl 1 <1> 0.0000 2 C 3.7210 -1.7700 0.0000 C.2 1 <1> 0.0000 3 C 3.4120 -0.8190 0.0000 C.3 1 <1> 0.0000 4 C 4.2210 -0.2310 0.0000 C.3 1 <1> 0.0000 5 C 4.2210 0.7690 0.0000 C.3 1 <1> 0.0000 6 C 5.0870 1.2690 0.0000 C.2 1 <1> 0.0000 7 O 5.9530 0.7690 0.0000 O.2 1 <1> 0.0000 8 O 5.0870 2.2690 0.0000 O.3 1 <1> 0.0000 9 N 3.3550 1.2690 0.0000 N.3 1 <1> 0.0000 10 O 5.0300 -0.8190 0.0000 O.3 1 <1> 0.0000 11 O 2.4610 -0.5100 0.0000 O.3 1 <1> 0.0000 12 N 4.7210 -1.7700 0.0000 N.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 12 2 4 3 4 1 5 3 11 1 6 4 5 1 7 4 10 1 8 5 6 1 9 5 9 1 10 6 7 2 11 6 8 1 12 10 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 3-Phosphonopyruvate 10 9 1 0 0 SMALL NO_CHARGES @ATOM 1 P 3.4030 -0.2500 0.0000 P.3 1 <1> 0.0000 2 C 4.2690 0.2500 0.0000 C.3 1 <1> 0.0000 3 C 5.1350 -0.2500 0.0000 C.2 1 <1> 0.0000 4 C 6.0010 0.2500 0.0000 C.2 1 <1> 0.0000 5 O 6.0010 1.2500 0.0000 O.2 1 <1> 0.0000 6 O 6.8670 -0.2500 0.0000 O.3 1 <1> 0.0000 7 O 5.1350 -1.2500 0.0000 O.2 1 <1> 0.0000 8 O 3.9030 -1.1160 0.0000 O.2 1 <1> 0.0000 9 O 2.9030 0.6160 0.0000 O.3 1 <1> 0.0000 10 O 2.5370 -0.7500 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 2 3 1 9 1 4 1 10 1 5 2 3 1 6 3 4 1 7 3 7 2 8 4 5 2 9 4 6 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Rancinamycins 17 17 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.8660 3.5000 0.0000 C.3 1 <1> 0.0000 2 C 1.7320 3.0000 0.0000 C.3 1 <1> 0.0000 3 C 1.7320 2.0000 0.0000 C.2 1 <1> 0.0000 4 O 0.8660 1.5000 0.0000 O.3 1 <1> 0.0000 5 C 0.8660 0.5000 0.0000 C.3 1 <1> 0.0000 6 C 1.7320 0.0000 0.0000 C.3 1 <1> 0.0000 7 C 1.7320 -1.0000 0.0000 C.3 1 <1> 0.0000 8 C 0.8660 -1.5000 0.0000 C.3 1 <1> 0.0000 9 C 0.0000 -1.0000 0.0000 C.2 1 <1> 0.0000 10 O 0.8660 -2.5000 0.0000 O.3 1 <1> 0.0000 11 O 2.5980 -1.5000 0.0000 O.3 1 <1> 0.0000 12 O 2.5980 0.5000 0.0000 O.3 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 14 C -0.8660 0.5000 0.0000 C.2 1 <1> 0.0000 15 O -1.7320 0.0000 0.0000 O.2 1 <1> 0.0000 16 O 2.5980 1.5000 0.0000 O.2 1 <1> 0.0000 17 C 2.5980 3.5000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 17 1 4 3 4 1 5 3 16 2 6 4 5 1 7 5 6 1 8 5 13 1 9 6 7 1 10 6 12 1 11 7 8 1 12 7 11 1 13 8 9 1 14 8 10 1 15 9 13 2 16 13 14 1 17 14 15 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Glyoxalase-I inhibitor 17 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 2.3450 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 1.8450 0.0000 C.3 1 <1> 0.0000 3 C 3.4030 0.8450 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 0.3450 0.0000 C.2 1 <1> 0.0000 5 C 5.1350 0.8450 0.0000 C.2 1 <1> 0.0000 6 C 6.0010 0.3450 0.0000 C.3 1 <1> 0.0000 7 O 6.0010 -0.6550 0.0000 O.3 1 <1> 0.0000 8 C 6.8670 -1.1550 0.0000 C.2 1 <1> 0.0000 9 C 6.8670 -2.1550 0.0000 C.2 1 <1> 0.0000 10 C 7.7330 -2.6550 0.0000 C.2 1 <1> 0.0000 11 C 7.7330 -3.6550 0.0000 C.3 1 <1> 0.0000 12 O 7.7330 -0.6550 0.0000 O.2 1 <1> 0.0000 13 C 5.1350 1.8450 0.0000 C.2 1 <1> 0.0000 14 O 6.0010 2.3450 0.0000 O.2 1 <1> 0.0000 15 O 2.5370 0.3450 0.0000 O.3 1 <1> 0.0000 16 C 4.2690 2.3450 0.0000 C.3 1 <1> 0.0000 17 O 4.2690 3.3450 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 16 1 4 3 4 1 5 3 15 1 6 4 5 2 7 5 6 1 8 5 13 1 9 6 7 1 10 7 8 1 11 8 9 1 12 8 12 2 13 9 10 2 14 10 11 1 15 13 14 2 16 13 16 1 17 16 17 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Enaminomycin C 13 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3310 0.0000 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 -0.5000 0.0000 C.3 1 <1> 0.0000 3 C 4.5980 -1.0000 0.0000 C.2 1 <1> 0.0000 4 C 3.7320 -0.5000 0.0000 C.2 1 <1> 0.0000 5 C 2.8660 -1.0000 0.0000 C.2 1 <1> 0.0000 6 O 2.0000 -0.5000 0.0000 O.2 1 <1> 0.0000 7 O 2.8660 -2.0000 0.0000 O.3 1 <1> 0.0000 8 C 3.7320 0.5000 0.0000 C.2 1 <1> 0.0000 9 C 4.5980 1.0000 0.0000 C.3 1 <1> 0.0000 10 O 4.5980 2.0000 0.0000 O.3 1 <1> 0.0000 11 N 2.8660 1.0000 0.0000 N.pl3 1 <1> 0.0000 12 O 4.5980 -2.0000 0.0000 O.2 1 <1> 0.0000 13 C 5.4640 0.5000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 13 1 3 2 3 1 4 2 13 1 5 3 4 1 6 3 12 2 7 4 5 1 8 4 8 2 9 5 6 2 10 5 7 1 11 8 9 1 12 8 11 1 13 9 10 1 14 9 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE DIHYDROXYACETONE PHOSPHATE 10 9 1 0 0 SMALL NO_CHARGES @ATOM 1 P 3.4030 -0.3170 0.0000 P.3 1 <1> 0.0000 2 O 3.9030 -1.1830 0.0000 O.2 1 <1> 0.0000 3 O 2.9030 0.5490 0.0000 O.3 1 <1> 0.0000 4 O 2.5370 -0.8170 0.0000 O.3 1 <1> 0.0000 5 O 4.2690 0.1830 0.0000 O.3 1 <1> 0.0000 6 C 5.1350 -0.3170 0.0000 C.3 1 <1> 0.0000 7 C 6.0010 0.1830 0.0000 C.2 1 <1> 0.0000 8 C 6.8670 -0.3170 0.0000 C.3 1 <1> 0.0000 9 O 7.7330 0.1830 0.0000 O.3 1 <1> 0.0000 10 O 6.0010 1.1830 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 7 10 2 9 8 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE DL-Glyceraldehyde 3-phosphate 10 9 1 0 0 SMALL NO_CHARGES @ATOM 1 P 3.4030 -0.4720 0.0000 P.3 1 <1> 0.0000 2 O 3.9030 -1.3380 0.0000 O.2 1 <1> 0.0000 3 O 2.9030 0.3940 0.0000 O.3 1 <1> 0.0000 4 O 2.5370 -0.9720 0.0000 O.3 1 <1> 0.0000 5 O 4.2690 0.0280 0.0000 O.3 1 <1> 0.0000 6 C 5.1350 -0.4720 0.0000 C.3 1 <1> 0.0000 7 C 6.0010 0.0280 0.0000 C.3 1 <1> 0.0000 8 C 6.8670 -0.4720 0.0000 C.2 1 <1> 0.0000 9 O 7.7330 0.0280 0.0000 O.2 1 <1> 0.0000 10 O 6.0010 1.0280 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 7 10 1 9 8 9 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE MolPort-001-830-091 26 29 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.9960 -2.1120 0.0000 O.3 1 <1> 0.0000 2 N 8.9960 -1.1120 0.0000 N.pl3 1 <1> 0.0000 3 C 8.1300 -0.6120 0.0000 C.2 1 <1> 0.0000 4 C 8.1300 0.3880 0.0000 C.2 1 <1> 0.0000 5 C 7.2640 0.8880 0.0000 C.2 1 <1> 0.0000 6 N 6.3980 0.3880 0.0000 N.am 1 <1> 0.0000 7 C 5.5320 0.8880 0.0000 C.ar 1 <1> 0.0000 8 C 5.5320 1.8880 0.0000 C.ar 1 <1> 0.0000 9 C 4.6660 2.3880 0.0000 C.ar 1 <1> 0.0000 10 C 3.8000 1.8880 0.0000 C.ar 1 <1> 0.0000 11 C 2.9060 2.4220 0.0000 C.ar 1 <1> 0.0000 12 C 2.0000 1.9080 0.0000 C.ar 1 <1> 0.0000 13 C 2.0000 0.8670 0.0000 C.ar 1 <1> 0.0000 14 C 2.9060 0.3530 0.0000 C.ar 1 <1> 0.0000 15 C 3.8000 0.8880 0.0000 C.ar 1 <1> 0.0000 16 C 4.6660 0.3880 0.0000 C.ar 1 <1> 0.0000 17 O 7.2640 1.8880 0.0000 O.2 1 <1> 0.0000 18 N 8.9960 0.8880 0.0000 N.pl3 1 <1> 0.0000 19 C 9.8620 0.3880 0.0000 C.ar 1 <1> 0.0000 20 C 10.7560 0.9220 0.0000 C.ar 1 <1> 0.0000 21 C 11.6620 0.4080 0.0000 C.ar 1 <1> 0.0000 22 C 11.6620 -0.6330 0.0000 C.ar 1 <1> 0.0000 23 C 10.7560 -1.1470 0.0000 C.ar 1 <1> 0.0000 24 O 8.9960 1.8880 0.0000 O.2 1 <1> 0.0000 25 N 7.2640 -1.1120 0.0000 N.2 1 <1> 0.0000 26 C 9.8620 -0.6120 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 26 1 4 3 4 1 5 3 25 2 6 4 5 1 7 4 18 2 8 5 6 am 9 5 17 2 10 6 7 1 11 7 8 ar 12 7 16 ar 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 10 15 ar 17 11 12 ar 18 12 13 ar 19 13 14 ar 20 14 15 ar 21 15 16 ar 22 18 19 1 23 18 24 2 24 19 20 ar 25 19 26 ar 26 20 21 ar 27 21 22 ar 28 22 23 ar 29 23 26 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE phthoxazolin b 22 22 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 6 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 7 N 0.0000 0.0000 0.0000 N.am 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 10 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 18 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 19 N 0.0000 0.0000 0.0000 N.2 1 <1> 0.0000 20 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 21 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 22 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 11 2 4 3 4 1 5 3 10 1 6 4 5 1 7 4 8 1 8 4 9 1 9 5 6 2 10 5 7 am 11 11 12 1 12 12 13 2 13 13 14 1 14 14 15 2 15 15 16 1 16 16 17 1 17 16 22 1 18 17 18 2 19 17 21 1 20 18 19 1 21 19 20 2 22 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE phthoxazolin c 22 22 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 6 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 7 N 0.0000 0.0000 0.0000 N.am 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 10 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 18 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 19 N 0.0000 0.0000 0.0000 N.2 1 <1> 0.0000 20 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 21 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 22 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 11 2 4 3 4 1 5 3 10 1 6 4 5 1 7 4 8 1 8 4 9 1 9 5 6 2 10 5 7 am 11 11 12 1 12 12 13 2 13 13 14 1 14 14 15 2 15 15 16 1 16 16 17 1 17 16 22 1 18 17 18 2 19 17 21 1 20 18 19 1 21 19 20 2 22 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE phthoxazolin d 22 22 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 6 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 7 N 0.0000 0.0000 0.0000 N.am 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 10 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 18 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 19 N 0.0000 0.0000 0.0000 N.2 1 <1> 0.0000 20 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 21 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 22 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 11 2 4 3 4 1 5 3 10 1 6 4 5 1 7 4 8 1 8 4 9 1 9 5 6 2 10 5 7 am 11 11 12 1 12 12 13 2 13 13 14 1 14 14 15 2 15 15 16 1 16 16 17 1 17 16 22 1 18 17 18 2 19 17 21 1 20 18 19 1 21 19 20 2 22 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 7-Hydroxyguanine 12 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3920 1.5650 0.0000 O.3 1 <1> 0.0000 2 N 6.0810 0.6150 0.0000 N.pl3 1 <1> 0.0000 3 C 6.6650 -0.1900 0.0000 C.2 1 <1> 0.0000 4 N 6.0810 -0.9950 0.0000 N.2 1 <1> 0.0000 5 C 5.1350 -0.6900 0.0000 C.2 1 <1> 0.0000 6 N 4.2690 -1.1900 0.0000 N.pl3 1 <1> 0.0000 7 C 3.4030 -0.6900 0.0000 C.2 1 <1> 0.0000 8 N 2.5370 -1.1900 0.0000 N.pl3 1 <1> 0.0000 9 N 3.4030 0.3100 0.0000 N.2 1 <1> 0.0000 10 C 4.2690 0.8100 0.0000 C.2 1 <1> 0.0000 11 O 4.2690 1.8100 0.0000 O.2 1 <1> 0.0000 12 C 5.1350 0.3100 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 12 1 4 3 4 2 5 4 5 1 6 5 6 1 7 5 12 2 8 6 7 1 9 7 8 1 10 7 9 2 11 9 10 1 12 10 11 2 13 10 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE thymidine 17 18 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5410 -1.2150 0.0000 O.3 1 <1> 0.0000 2 C 4.2320 -2.1660 0.0000 C.3 1 <1> 0.0000 3 C 4.8200 -2.9750 0.0000 C.3 1 <1> 0.0000 4 O 5.8140 -2.8710 0.0000 O.3 1 <1> 0.0000 5 C 3.2320 -2.1660 0.0000 C.3 1 <1> 0.0000 6 C 2.9230 -1.2150 0.0000 C.3 1 <1> 0.0000 7 O 2.6440 -2.9750 0.0000 O.3 1 <1> 0.0000 8 C 3.7320 -0.6280 0.0000 C.3 1 <1> 0.0000 9 N 3.7320 0.3720 0.0000 N.am 1 <1> 0.0000 10 C 2.8660 0.8720 0.0000 C.2 1 <1> 0.0000 11 N 2.8660 1.8720 0.0000 N.am 1 <1> 0.0000 12 C 3.7320 2.3720 0.0000 C.2 1 <1> 0.0000 13 C 4.5980 1.8720 0.0000 C.2 1 <1> 0.0000 14 C 5.4640 2.3720 0.0000 C.3 1 <1> 0.0000 15 O 3.7320 3.3720 0.0000 O.2 1 <1> 0.0000 16 O 2.0000 0.3720 0.0000 O.2 1 <1> 0.0000 17 C 4.5980 0.8720 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 2 5 1 5 3 4 1 6 5 6 1 7 5 7 1 8 6 8 1 9 8 9 1 10 9 10 am 11 9 17 1 12 10 11 am 13 10 16 2 14 11 12 am 15 12 13 1 16 12 15 2 17 13 14 1 18 13 17 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2'-DEOXYURIDINE 16 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5410 -1.2150 0.0000 O.3 1 <1> 0.0000 2 C 4.2320 -2.1660 0.0000 C.3 1 <1> 0.0000 3 C 4.8200 -2.9750 0.0000 C.3 1 <1> 0.0000 4 O 5.8140 -2.8710 0.0000 O.3 1 <1> 0.0000 5 C 3.2320 -2.1660 0.0000 C.3 1 <1> 0.0000 6 C 2.9230 -1.2150 0.0000 C.3 1 <1> 0.0000 7 O 2.6440 -2.9750 0.0000 O.3 1 <1> 0.0000 8 C 3.7320 -0.6280 0.0000 C.3 1 <1> 0.0000 9 N 3.7320 0.3720 0.0000 N.am 1 <1> 0.0000 10 C 4.5980 0.8720 0.0000 C.2 1 <1> 0.0000 11 C 4.5980 1.8720 0.0000 C.2 1 <1> 0.0000 12 C 3.7320 2.3720 0.0000 C.2 1 <1> 0.0000 13 N 2.8660 1.8720 0.0000 N.am 1 <1> 0.0000 14 O 3.7320 3.3720 0.0000 O.2 1 <1> 0.0000 15 C 2.8660 0.8720 0.0000 C.2 1 <1> 0.0000 16 O 2.0000 0.3720 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 2 5 1 5 3 4 1 6 5 6 1 7 5 7 1 8 6 8 1 9 8 9 1 10 9 10 1 11 9 15 am 12 10 11 2 13 11 12 1 14 12 13 am 15 12 14 2 16 13 15 am 17 15 16 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Nitracidomycin B 20 19 1 0 0 SMALL USER_CHARGES @ATOM 1 O 8.0620 1.3450 0.0000 O.3 1 <1> 0.0000 2 C 8.0620 0.3450 0.0000 C.3 1 <1> 0.0000 3 C 8.9280 -0.1550 0.0000 C.3 1 <1> 0.0000 4 C 9.7940 0.3450 0.0000 C.2 1 <1> 0.0000 5 O 9.7940 1.3450 0.0000 O.2 1 <1> 0.0000 6 O 10.6600 -0.1550 0.0000 O.3 1 <1> 0.0000 7 C 8.9280 -1.1550 0.0000 C.3 1 <1> 0.0000 8 C 9.7940 -1.6550 0.0000 C.3 1 <1> 0.0000 9 C 7.1960 -0.1550 0.0000 C.3 1 <1> 0.0000 10 C 7.1960 -1.1550 0.0000 C.3 1 <1> 0.0000 11 C 8.0620 -1.6550 0.0000 C.3 1 <1> 0.0000 12 C 6.3300 -1.6550 0.0000 C.3 1 <1> 0.0000 13 N 6.3300 0.3450 0.0000 N.am 1 <1> 0.0000 14 C 5.4640 -0.1550 0.0000 C.2 1 <1> 0.0000 15 C 4.5980 0.3450 0.0000 C.3 1 <1> -1.0000 16 N 3.7320 -0.1550 0.0000 N.2 1 <1> 1.0000 17 O 3.7320 -1.1550 0.0000 O.2 1 <1> 0.0000 18 O 2.8660 0.3450 0.0000 O.3 1 <1> 0.0000 19 C 2.0000 -0.1550 0.0000 C.3 1 <1> 0.0000 20 O 5.4640 -1.1550 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 9 1 4 3 4 1 5 3 7 1 6 4 5 2 7 4 6 1 8 7 8 1 9 9 10 1 10 9 13 1 11 10 11 1 12 10 12 1 13 13 14 am 14 14 15 1 15 14 20 2 16 15 16 1 17 16 17 2 18 16 18 1 19 18 19 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Nitracidomycin A 19 18 1 0 0 SMALL USER_CHARGES @ATOM 1 O 8.0620 1.3450 0.0000 O.3 1 <1> 0.0000 2 C 8.0620 0.3450 0.0000 C.3 1 <1> 0.0000 3 C 8.9280 -0.1550 0.0000 C.3 1 <1> 0.0000 4 C 9.7940 0.3450 0.0000 C.2 1 <1> 0.0000 5 O 9.7940 1.3450 0.0000 O.2 1 <1> 0.0000 6 O 10.6600 -0.1550 0.0000 O.3 1 <1> 0.0000 7 C 8.9280 -1.1550 0.0000 C.3 1 <1> 0.0000 8 C 7.1960 -0.1550 0.0000 C.3 1 <1> 0.0000 9 C 7.1960 -1.1550 0.0000 C.3 1 <1> 0.0000 10 C 8.0620 -1.6550 0.0000 C.3 1 <1> 0.0000 11 C 6.3300 -1.6550 0.0000 C.3 1 <1> 0.0000 12 N 6.3300 0.3450 0.0000 N.am 1 <1> 0.0000 13 C 5.4640 -0.1550 0.0000 C.2 1 <1> 0.0000 14 C 4.5980 0.3450 0.0000 C.3 1 <1> -1.0000 15 N 3.7320 -0.1550 0.0000 N.2 1 <1> 1.0000 16 O 3.7320 -1.1550 0.0000 O.2 1 <1> 0.0000 17 O 2.8660 0.3450 0.0000 O.3 1 <1> 0.0000 18 C 2.0000 -0.1550 0.0000 C.3 1 <1> 0.0000 19 O 5.4640 -1.1550 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 8 1 4 3 4 1 5 3 7 1 6 4 5 2 7 4 6 1 8 8 9 1 9 8 12 1 10 9 10 1 11 9 11 1 12 12 13 am 13 13 14 1 14 13 19 2 15 14 15 1 16 15 16 2 17 15 17 1 18 17 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 6-diazo-5-oxo-L-norleucine 12 11 1 0 0 SMALL USER_CHARGES @ATOM 1 O 7.1960 1.0600 0.0000 O.3 1 <1> 0.0000 2 C 6.3300 1.5600 0.0000 C.2 1 <1> 0.0000 3 C 5.4640 1.0600 0.0000 C.3 1 <1> 0.0000 4 C 5.4640 0.0600 0.0000 C.3 1 <1> 0.0000 5 C 4.5980 -0.4400 0.0000 C.3 1 <1> 0.0000 6 C 4.5980 -1.4400 0.0000 C.2 1 <1> 0.0000 7 C 3.7320 -1.9400 0.0000 C.2 1 <1> 0.0000 8 N 2.8660 -1.4400 0.0000 N.2 1 <1> 1.0000 9 N 2.0000 -0.9400 0.0000 N.2 1 <1> -1.0000 10 O 5.4640 -1.9400 0.0000 O.3 1 <1> 0.0000 11 N 4.5980 1.5600 0.0000 N.3 1 <1> 0.0000 12 O 6.3300 2.5600 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 12 2 4 3 4 1 5 3 11 1 6 4 5 1 7 5 6 1 8 6 7 2 9 6 10 1 10 7 8 1 11 8 9 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Nalpha-Lauroyl-L-lysine 23 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0010 0.4050 0.0000 O.2 1 <1> 0.0000 2 C 6.0010 1.4050 0.0000 C.2 1 <1> 0.0000 3 C 6.8670 1.9050 0.0000 C.3 1 <1> 0.0000 4 C 7.7330 1.4050 0.0000 C.3 1 <1> 0.0000 5 C 8.5990 1.9050 0.0000 C.3 1 <1> 0.0000 6 C 9.4650 1.4050 0.0000 C.3 1 <1> 0.0000 7 C 10.3310 1.9050 0.0000 C.3 1 <1> 0.0000 8 C 11.1970 1.4050 0.0000 C.3 1 <1> 0.0000 9 C 12.0630 1.9050 0.0000 C.3 1 <1> 0.0000 10 C 12.9290 1.4050 0.0000 C.3 1 <1> 0.0000 11 C 13.7950 1.9050 0.0000 C.3 1 <1> 0.0000 12 C 14.6610 1.4050 0.0000 C.3 1 <1> 0.0000 13 C 15.5270 1.9050 0.0000 C.3 1 <1> 0.0000 14 N 5.1350 1.9050 0.0000 N.am 1 <1> 0.0000 15 C 4.2690 1.4050 0.0000 C.3 1 <1> 0.0000 16 C 3.4030 1.9050 0.0000 C.2 1 <1> 0.0000 17 O 3.4030 2.9050 0.0000 O.2 1 <1> 0.0000 18 O 2.5370 1.4050 0.0000 O.3 1 <1> 0.0000 19 C 4.2690 0.4050 0.0000 C.3 1 <1> 0.0000 20 C 3.4030 -0.0950 0.0000 C.3 1 <1> 0.0000 21 C 3.4030 -1.0950 0.0000 C.3 1 <1> 0.0000 22 C 2.5370 -1.5950 0.0000 C.3 1 <1> 0.0000 23 N 2.5370 -2.5950 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 14 am 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 14 15 1 15 15 16 1 16 15 19 1 17 16 17 2 18 16 18 1 19 19 20 1 20 20 21 1 21 21 22 1 22 22 23 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE e-875 27 27 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 18 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 19 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 20 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 21 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 22 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 23 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 24 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 25 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 26 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 27 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 3 27 1 5 4 5 1 6 4 26 1 7 5 6 1 8 5 25 1 9 6 7 2 10 7 8 1 11 8 9 2 12 9 10 1 13 9 24 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 23 1 18 13 14 1 19 14 15 2 20 14 22 1 21 15 16 1 22 15 21 1 23 16 17 1 24 16 20 2 25 17 18 1 26 17 19 1 27 17 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Actinofuranones A 27 27 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5690 2.4000 0.0000 O.3 1 <1> 0.0000 2 C 3.7600 2.9870 0.0000 C.3 1 <1> 0.0000 3 C 3.1720 3.7960 0.0000 C.3 1 <1> 0.0000 4 C 2.9510 2.4000 0.0000 C.2 1 <1> 0.0000 5 C 3.2600 1.4490 0.0000 C.2 1 <1> 0.0000 6 C 2.6720 0.6400 0.0000 C.3 1 <1> 0.0000 7 O 2.0000 2.7090 0.0000 O.2 1 <1> 0.0000 8 O 4.3480 3.7960 0.0000 O.3 1 <1> 0.0000 9 C 4.2600 1.4490 0.0000 C.2 1 <1> 0.0000 10 C 4.8480 0.6400 0.0000 C.3 1 <1> 0.0000 11 C 5.8420 0.7440 0.0000 C.3 1 <1> 0.0000 12 C 6.4300 -0.0650 0.0000 C.3 1 <1> 0.0000 13 C 7.4250 0.0400 0.0000 C.3 1 <1> 0.0000 14 C 8.0120 -0.7690 0.0000 C.2 1 <1> 0.0000 15 C 7.6060 -1.6830 0.0000 C.3 1 <1> 0.0000 16 C 9.0070 -0.6650 0.0000 C.2 1 <1> 0.0000 17 C 9.5950 -1.4740 0.0000 C.2 1 <1> 0.0000 18 C 10.5890 -1.3690 0.0000 C.2 1 <1> 0.0000 19 C 11.1770 -2.1780 0.0000 C.3 1 <1> 0.0000 20 C 10.7700 -3.0920 0.0000 C.3 1 <1> 0.0000 21 C 12.1720 -2.0740 0.0000 C.3 1 <1> 0.0000 22 C 12.7590 -2.8830 0.0000 C.2 1 <1> 0.0000 23 C 13.7540 -2.7780 0.0000 C.2 1 <1> 0.0000 24 C 14.3420 -3.5870 0.0000 C.3 1 <1> 0.0000 25 C 12.3530 -3.7960 0.0000 C.3 1 <1> 0.0000 26 O 12.5780 -1.1600 0.0000 O.3 1 <1> 0.0000 27 O 6.2490 1.6580 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 4 1 5 2 8 1 6 4 5 1 7 4 7 2 8 5 6 1 9 5 9 2 10 9 10 1 11 10 11 1 12 11 12 1 13 11 27 1 14 12 13 1 15 13 14 1 16 14 15 1 17 14 16 2 18 16 17 1 19 17 18 2 20 18 19 1 21 19 20 1 22 19 21 1 23 21 22 1 24 21 26 1 25 22 23 2 26 22 25 1 27 23 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE BE 14348D 22 24 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 8.0780 1.6500 0.0000 Cl 1 <1> 0.0000 2 C 8.0900 0.6500 0.0000 C.ar 1 <1> 0.0000 3 C 8.9960 0.1360 0.0000 C.ar 1 <1> 0.0000 4 C 8.9960 -0.9050 0.0000 C.ar 1 <1> 0.0000 5 C 8.0900 -1.4190 0.0000 C.ar 1 <1> 0.0000 6 C 7.1960 -0.8850 0.0000 C.ar 1 <1> 0.0000 7 C 6.3300 -1.3850 0.0000 C.2 1 <1> 0.0000 8 C 5.4640 -0.8850 0.0000 C.3 1 <1> 0.0000 9 C 4.5980 -1.3850 0.0000 C.3 1 <1> 0.0000 10 C 5.4640 0.1150 0.0000 C.3 1 <1> 0.0000 11 C 4.5980 0.6150 0.0000 C.ar 1 <1> 0.0000 12 C 4.5980 1.6150 0.0000 C.ar 1 <1> 0.0000 13 C 3.7320 2.1150 0.0000 C.ar 1 <1> 0.0000 14 C 2.8660 1.6150 0.0000 C.ar 1 <1> 0.0000 15 C 2.8660 0.6150 0.0000 C.ar 1 <1> 0.0000 16 O 2.0000 2.1150 0.0000 O.3 1 <1> 0.0000 17 C 3.7320 0.1150 0.0000 C.ar 1 <1> 0.0000 18 O 6.3300 0.6150 0.0000 O.3 1 <1> 0.0000 19 O 6.3300 -2.3850 0.0000 O.2 1 <1> 0.0000 20 O 8.0780 -2.4190 0.0000 O.3 1 <1> 0.0000 21 O 9.8600 0.6400 0.0000 O.3 1 <1> 0.0000 22 C 7.1960 0.1150 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 22 ar 4 3 4 ar 5 3 21 1 6 4 5 ar 7 5 6 ar 8 5 20 1 9 6 7 1 10 6 22 ar 11 7 8 1 12 7 19 2 13 8 9 1 14 8 10 1 15 10 11 1 16 10 18 1 17 11 12 ar 18 11 17 ar 19 12 13 ar 20 13 14 ar 21 14 15 ar 22 14 16 1 23 15 17 ar 24 18 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE R1128C 24 26 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0680 0.9730 0.0000 O.2 1 <1> 0.0000 2 C 6.0680 -0.0270 0.0000 C.2 1 <1> 0.0000 3 C 5.2020 -0.5270 0.0000 C.ar 1 <1> 0.0000 4 C 4.3080 0.0070 0.0000 C.ar 1 <1> 0.0000 5 C 3.4020 -0.5060 0.0000 C.ar 1 <1> 0.0000 6 C 3.4020 -1.5480 0.0000 C.ar 1 <1> 0.0000 7 C 4.3080 -2.0620 0.0000 C.ar 1 <1> 0.0000 8 O 2.5380 -2.0510 0.0000 O.3 1 <1> 0.0000 9 O 4.3200 1.0070 0.0000 O.3 1 <1> 0.0000 10 C 5.2020 -1.5270 0.0000 C.ar 1 <1> 0.0000 11 C 6.0680 -2.0270 0.0000 C.2 1 <1> 0.0000 12 C 6.9340 -1.5270 0.0000 C.ar 1 <1> 0.0000 13 C 7.8280 -2.0620 0.0000 C.ar 1 <1> 0.0000 14 C 8.7340 -1.5480 0.0000 C.ar 1 <1> 0.0000 15 C 8.7340 -0.5060 0.0000 C.ar 1 <1> 0.0000 16 C 7.8280 0.0070 0.0000 C.ar 1 <1> 0.0000 17 C 7.8170 1.0070 0.0000 C.3 1 <1> 0.0000 18 C 8.6770 1.5170 0.0000 C.3 1 <1> 0.0000 19 C 8.6650 2.5170 0.0000 C.3 1 <1> 0.0000 20 C 7.7940 3.0070 0.0000 C.3 1 <1> 0.0000 21 C 9.5260 3.0270 0.0000 C.3 1 <1> 0.0000 22 O 9.5980 -2.0510 0.0000 O.3 1 <1> 0.0000 23 O 6.0680 -3.0270 0.0000 O.2 1 <1> 0.0000 24 C 6.9340 -0.5270 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 24 1 4 3 4 ar 5 3 10 ar 6 4 5 ar 7 4 9 1 8 5 6 ar 9 6 7 ar 10 6 8 1 11 7 10 ar 12 10 11 1 13 11 12 1 14 11 23 2 15 12 13 ar 16 12 24 ar 17 13 14 ar 18 14 15 ar 19 14 22 1 20 15 16 ar 21 16 17 1 22 16 24 ar 23 17 18 1 24 18 19 1 25 19 20 1 26 19 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Dehydrorabelomycin 24 27 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5400 0.5260 0.0000 O.3 1 <1> 0.0000 2 C 3.4010 0.0160 0.0000 C.ar 1 <1> 0.0000 3 C 3.3930 -1.0260 0.0000 C.ar 1 <1> 0.0000 4 C 4.2950 -1.5470 0.0000 C.ar 1 <1> 0.0000 5 C 4.2860 -2.6320 0.0000 C.ar 1 <1> 0.0000 6 C 5.2260 -3.1740 0.0000 C.ar 1 <1> 0.0000 7 C 5.2300 -4.1740 0.0000 C.3 1 <1> 0.0000 8 C 6.1610 -2.6240 0.0000 C.ar 1 <1> 0.0000 9 C 6.1450 -1.5400 0.0000 C.ar 1 <1> 0.0000 10 O 7.0010 -1.0230 0.0000 O.3 1 <1> 0.0000 11 C 5.1930 -1.0190 0.0000 C.ar 1 <1> 0.0000 12 C 5.1770 0.0230 0.0000 C.ar 1 <1> 0.0000 13 C 6.0430 0.5230 0.0000 C.2 1 <1> 0.0000 14 C 6.0430 1.5230 0.0000 C.ar 1 <1> 0.0000 15 C 6.9530 2.0300 0.0000 C.ar 1 <1> 0.0000 16 C 6.9610 3.0710 0.0000 C.ar 1 <1> 0.0000 17 C 6.0590 3.5920 0.0000 C.ar 1 <1> 0.0000 18 C 5.1610 3.0640 0.0000 C.ar 1 <1> 0.0000 19 O 4.2890 3.5540 0.0000 O.3 1 <1> 0.0000 20 C 5.1770 2.0230 0.0000 C.ar 1 <1> 0.0000 21 C 4.3110 1.5230 0.0000 C.2 1 <1> 0.0000 22 O 3.4450 2.0230 0.0000 O.2 1 <1> 0.0000 23 O 6.9090 0.0230 0.0000 O.2 1 <1> 0.0000 24 C 4.3110 0.5230 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 24 ar 4 3 4 ar 5 4 5 ar 6 4 11 ar 7 5 6 ar 8 6 7 1 9 6 8 ar 10 8 9 ar 11 9 10 1 12 9 11 ar 13 11 12 ar 14 12 13 1 15 12 24 ar 16 13 14 1 17 13 23 2 18 14 15 ar 19 14 20 ar 20 15 16 ar 21 16 17 ar 22 17 18 ar 23 18 19 1 24 18 20 ar 25 20 21 1 26 21 22 2 27 21 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE C12392 23 26 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6300 -2.0520 0.0000 O.3 1 <1> 0.0000 2 C 4.3110 -1.1040 0.0000 C.ar 1 <1> 0.0000 3 C 3.2960 -0.8960 0.0000 C.ar 1 <1> 0.0000 4 C 2.9770 0.0890 0.0000 C.ar 1 <1> 0.0000 5 C 2.0000 0.3020 0.0000 C.3 1 <1> 0.0000 6 C 3.6770 0.8530 0.0000 C.ar 1 <1> 0.0000 7 C 4.6860 0.6210 0.0000 C.ar 1 <1> 0.0000 8 C 5.4900 1.2060 0.0000 C.3 1 <1> 0.0000 9 C 6.2950 0.6240 0.0000 C.2 1 <1> 0.0000 10 C 7.2730 0.8320 0.0000 C.2 1 <1> 0.0000 11 C 7.9420 0.0890 0.0000 C.ar 1 <1> 0.0000 12 C 8.9580 0.3210 0.0000 C.ar 1 <1> 0.0000 13 C 9.6610 -0.4480 0.0000 C.ar 1 <1> 0.0000 14 C 9.3390 -1.4380 0.0000 C.ar 1 <1> 0.0000 15 C 8.3180 -1.6470 0.0000 C.ar 1 <1> 0.0000 16 O 9.2560 1.2750 0.0000 O.3 1 <1> 0.0000 17 C 7.6340 -0.8620 0.0000 C.ar 1 <1> 0.0000 18 C 6.6550 -1.0700 0.0000 C.2 1 <1> 0.0000 19 O 6.3460 -2.0210 0.0000 O.2 1 <1> 0.0000 20 O 7.5820 1.7830 0.0000 O.2 1 <1> 0.0000 21 C 5.9860 -0.3270 0.0000 C.2 1 <1> 0.0000 22 N 5.4880 2.2060 0.0000 N.3 1 <1> 0.0000 23 C 4.9920 -0.3250 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 23 ar 4 3 4 ar 5 4 5 1 6 4 6 ar 7 6 7 ar 8 7 8 1 9 7 23 ar 10 8 9 1 11 8 22 1 12 9 10 1 13 9 21 2 14 10 11 1 15 10 20 2 16 11 12 ar 17 11 17 ar 18 12 13 ar 19 12 16 1 20 13 14 ar 21 14 15 ar 22 15 17 ar 23 17 18 1 24 18 19 2 25 18 21 1 26 21 23 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Spinamycin 21 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 10.6600 1.0950 0.0000 O.3 1 <1> 0.0000 2 C 9.7940 0.5950 0.0000 C.3 1 <1> 0.0000 3 C 9.7940 -0.4050 0.0000 C.3 1 <1> 0.0000 4 C 10.6600 -0.9050 0.0000 C.3 1 <1> 0.0000 5 O 11.5260 -0.4050 0.0000 O.3 1 <1> 0.0000 6 C 8.9280 -0.9050 0.0000 C.ar 1 <1> 0.0000 7 C 8.9280 -1.9050 0.0000 C.ar 1 <1> 0.0000 8 C 8.0620 -2.4050 0.0000 C.ar 1 <1> 0.0000 9 C 7.1960 -1.9050 0.0000 C.ar 1 <1> 0.0000 10 C 7.1960 -0.9050 0.0000 C.ar 1 <1> 0.0000 11 C 6.3300 -0.4050 0.0000 C.2 1 <1> 0.0000 12 C 5.4640 -0.9050 0.0000 C.2 1 <1> 0.0000 13 C 4.5980 -0.4050 0.0000 C.2 1 <1> 0.0000 14 C 3.7320 -0.9050 0.0000 C.2 1 <1> 0.0000 15 C 2.8660 -0.4050 0.0000 C.2 1 <1> 0.0000 16 C 2.0000 -0.9050 0.0000 C.2 1 <1> 0.0000 17 C 8.0620 -0.4050 0.0000 C.ar 1 <1> 0.0000 18 C 8.0620 0.5950 0.0000 C.2 1 <1> 0.0000 19 N 7.1960 1.0950 0.0000 N.2 1 <1> 0.0000 20 N 7.1960 2.0950 0.0000 N.2 1 <1> 0.0000 21 O 8.9280 1.0950 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 6 1 5 4 5 1 6 6 7 ar 7 6 17 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 1 12 10 17 ar 13 11 12 2 14 12 13 1 15 13 14 2 16 14 15 1 17 15 16 2 18 17 18 1 19 18 19 1 20 18 21 2 21 19 20 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE BE 14348B 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3300 0.6150 0.0000 O.3 1 <1> 0.0000 2 C 7.1960 0.1150 0.0000 C.ar 1 <1> 0.0000 3 C 8.0900 0.6500 0.0000 C.ar 1 <1> 0.0000 4 C 8.9960 0.1360 0.0000 C.ar 1 <1> 0.0000 5 C 8.9960 -0.9050 0.0000 C.ar 1 <1> 0.0000 6 C 8.0900 -1.4190 0.0000 C.ar 1 <1> 0.0000 7 O 8.0780 -2.4190 0.0000 O.3 1 <1> 0.0000 8 O 9.8600 0.6400 0.0000 O.3 1 <1> 0.0000 9 C 7.1960 -0.8850 0.0000 C.ar 1 <1> 0.0000 10 C 6.3300 -1.3850 0.0000 C.2 1 <1> 0.0000 11 C 5.4640 -0.8850 0.0000 C.3 1 <1> 0.0000 12 C 4.5980 -1.3850 0.0000 C.3 1 <1> 0.0000 13 O 6.3300 -2.3850 0.0000 O.2 1 <1> 0.0000 14 C 5.4640 0.1150 0.0000 C.3 1 <1> 0.0000 15 C 4.5980 0.6150 0.0000 C.ar 1 <1> 0.0000 16 C 4.5980 1.6150 0.0000 C.ar 1 <1> 0.0000 17 C 3.7320 2.1150 0.0000 C.ar 1 <1> 0.0000 18 C 2.8660 1.6150 0.0000 C.ar 1 <1> 0.0000 19 C 2.8660 0.6150 0.0000 C.ar 1 <1> 0.0000 20 O 2.0000 2.1150 0.0000 O.3 1 <1> 0.0000 21 C 3.7320 0.1150 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 14 1 3 2 3 ar 4 2 9 ar 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 6 7 1 10 6 9 ar 11 9 10 1 12 10 11 1 13 10 13 2 14 11 12 1 15 11 14 1 16 14 15 1 17 15 16 ar 18 15 21 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 18 20 1 23 19 21 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 25195328 24 27 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8920 -2.0530 0.0000 O.3 1 <1> 0.0000 2 C 3.7540 -1.5470 0.0000 C.3 1 <1> 0.0000 3 C 3.7460 -2.6320 0.0000 C.3 1 <1> 0.0000 4 C 4.6860 -3.1740 0.0000 C.2 1 <1> 0.0000 5 C 4.6890 -4.1740 0.0000 C.3 1 <1> 0.0000 6 C 5.6210 -2.6240 0.0000 C.2 1 <1> 0.0000 7 C 5.6040 -1.5400 0.0000 C.2 1 <1> 0.0000 8 O 6.4600 -1.0230 0.0000 O.2 1 <1> 0.0000 9 C 2.8520 -1.0260 0.0000 C.3 1 <1> 0.0000 10 C 2.8600 0.0160 0.0000 C.2 1 <1> 0.0000 11 C 3.7700 0.5230 0.0000 C.ar 1 <1> 0.0000 12 C 3.7700 1.5230 0.0000 C.ar 1 <1> 0.0000 13 C 4.6360 2.0230 0.0000 C.ar 1 <1> 0.0000 14 C 4.6200 3.0640 0.0000 C.ar 1 <1> 0.0000 15 C 5.5180 3.5920 0.0000 C.ar 1 <1> 0.0000 16 C 6.4200 3.0710 0.0000 C.ar 1 <1> 0.0000 17 C 6.4120 2.0300 0.0000 C.ar 1 <1> 0.0000 18 O 3.7480 3.5540 0.0000 O.3 1 <1> 0.0000 19 C 5.5020 1.5230 0.0000 C.ar 1 <1> 0.0000 20 C 5.5020 0.5230 0.0000 C.ar 1 <1> 0.0000 21 O 2.9040 2.0230 0.0000 O.3 1 <1> 0.0000 22 C 4.6360 0.0230 0.0000 C.ar 1 <1> 0.0000 23 O 2.0000 0.5260 0.0000 O.2 1 <1> 0.0000 24 C 4.6520 -1.0190 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 9 1 4 2 24 1 5 3 4 1 6 4 5 1 7 4 6 2 8 6 7 1 9 7 8 2 10 7 24 1 11 9 10 1 12 10 11 1 13 10 23 2 14 11 12 ar 15 11 22 ar 16 12 13 ar 17 12 21 1 18 13 14 ar 19 13 19 ar 20 14 15 ar 21 14 18 1 22 15 16 ar 23 16 17 ar 24 17 19 ar 25 19 20 ar 26 20 22 ar 27 22 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Resorthiomycin 19 19 1 0 0 SMALL NO_CHARGES @ATOM 1 S 5.1350 2.6550 0.0000 S.3 1 <1> 0.0000 2 C 5.1350 3.6550 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 2.1550 0.0000 C.2 1 <1> 0.0000 4 C 4.2690 1.1550 0.0000 C.ar 1 <1> 0.0000 5 C 3.4030 0.6550 0.0000 C.ar 1 <1> 0.0000 6 C 3.4030 -0.3450 0.0000 C.ar 1 <1> 0.0000 7 C 2.5370 -0.8450 0.0000 C.3 1 <1> 0.0000 8 C 4.2690 -0.8450 0.0000 C.ar 1 <1> 0.0000 9 C 5.1350 -0.3450 0.0000 C.ar 1 <1> 0.0000 10 C 6.0010 -0.8450 0.0000 C.3 1 <1> 0.0000 11 C 6.0010 -1.8450 0.0000 C.3 1 <1> 0.0000 12 C 6.8670 -2.3450 0.0000 C.3 1 <1> 0.0000 13 C 7.7330 -1.8450 0.0000 C.3 1 <1> 0.0000 14 O 6.8670 -3.3450 0.0000 O.3 1 <1> 0.0000 15 O 4.2690 -1.8450 0.0000 O.3 1 <1> 0.0000 16 O 2.5370 1.1550 0.0000 O.3 1 <1> 0.0000 17 C 5.1350 0.6550 0.0000 C.ar 1 <1> 0.0000 18 C 6.0010 1.1550 0.0000 C.3 1 <1> 0.0000 19 O 3.4030 2.6550 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 19 2 5 4 5 ar 6 4 17 ar 7 5 6 ar 8 5 16 1 9 6 7 1 10 6 8 ar 11 8 9 ar 12 8 15 1 13 9 10 1 14 9 17 ar 15 10 11 1 16 11 12 1 17 12 13 1 18 12 14 1 19 17 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE flavanone naringenin 20 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.8670 0.7670 0.0000 O.3 1 <1> 0.0000 2 C 7.7330 0.2670 0.0000 C.ar 1 <1> 0.0000 3 C 8.6270 0.8020 0.0000 C.ar 1 <1> 0.0000 4 C 9.5330 0.2880 0.0000 C.ar 1 <1> 0.0000 5 C 9.5330 -0.7540 0.0000 C.ar 1 <1> 0.0000 6 C 8.6270 -1.2670 0.0000 C.ar 1 <1> 0.0000 7 O 8.6160 -2.2670 0.0000 O.3 1 <1> 0.0000 8 O 10.3970 0.7910 0.0000 O.3 1 <1> 0.0000 9 C 7.7330 -0.7330 0.0000 C.ar 1 <1> 0.0000 10 C 6.8670 -1.2330 0.0000 C.2 1 <1> 0.0000 11 C 6.0010 -0.7330 0.0000 C.3 1 <1> 0.0000 12 O 6.8670 -2.2330 0.0000 O.2 1 <1> 0.0000 13 C 6.0010 0.2670 0.0000 C.3 1 <1> 0.0000 14 C 5.1350 0.7670 0.0000 C.ar 1 <1> 0.0000 15 C 5.1350 1.7670 0.0000 C.ar 1 <1> 0.0000 16 C 4.2690 2.2670 0.0000 C.ar 1 <1> 0.0000 17 C 3.4030 1.7670 0.0000 C.ar 1 <1> 0.0000 18 C 3.4030 0.7670 0.0000 C.ar 1 <1> 0.0000 19 O 2.5370 2.2670 0.0000 O.3 1 <1> 0.0000 20 C 4.2690 0.2670 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 13 1 3 2 3 ar 4 2 9 ar 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 6 7 1 10 6 9 ar 11 9 10 1 12 10 11 1 13 10 12 2 14 11 13 1 15 13 14 1 16 14 15 ar 17 14 20 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 19 1 22 18 20 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 51031024 24 27 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5400 0.5260 0.0000 O.3 1 <1> 0.0000 2 C 3.4010 0.0160 0.0000 C.3 1 <1> 0.0000 3 C 4.3110 0.5230 0.0000 C.2 1 <1> 0.0000 4 C 4.3110 1.5230 0.0000 C.2 1 <1> 0.0000 5 C 5.1770 2.0230 0.0000 C.ar 1 <1> 0.0000 6 C 5.1610 3.0640 0.0000 C.ar 1 <1> 0.0000 7 C 6.0590 3.5920 0.0000 C.ar 1 <1> 0.0000 8 C 6.9610 3.0710 0.0000 C.ar 1 <1> 0.0000 9 C 6.9530 2.0300 0.0000 C.ar 1 <1> 0.0000 10 O 4.2890 3.5540 0.0000 O.3 1 <1> 0.0000 11 C 6.0430 1.5230 0.0000 C.ar 1 <1> 0.0000 12 C 6.0430 0.5230 0.0000 C.2 1 <1> 0.0000 13 O 6.9090 0.0230 0.0000 O.2 1 <1> 0.0000 14 O 3.4450 2.0230 0.0000 O.2 1 <1> 0.0000 15 C 5.1770 0.0230 0.0000 C.2 1 <1> 0.0000 16 C 5.1930 -1.0190 0.0000 C.ar 1 <1> 0.0000 17 C 6.1450 -1.5400 0.0000 C.ar 1 <1> 0.0000 18 C 6.1610 -2.6240 0.0000 C.ar 1 <1> 0.0000 19 C 5.2260 -3.1740 0.0000 C.ar 1 <1> 0.0000 20 C 5.2300 -4.1740 0.0000 C.3 1 <1> 0.0000 21 C 4.2860 -2.6320 0.0000 C.ar 1 <1> 0.0000 22 O 7.0010 -1.0230 0.0000 O.3 1 <1> 0.0000 23 C 4.2950 -1.5470 0.0000 C.ar 1 <1> 0.0000 24 C 3.3930 -1.0260 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 24 1 4 3 4 1 5 3 15 2 6 4 5 1 7 4 14 2 8 5 6 ar 9 5 11 ar 10 6 7 ar 11 6 10 1 12 7 8 ar 13 8 9 ar 14 9 11 ar 15 11 12 1 16 12 13 2 17 12 15 1 18 15 16 1 19 16 17 ar 20 16 23 ar 21 17 18 ar 22 17 22 1 23 18 19 ar 24 19 20 1 25 19 21 ar 26 21 23 ar 27 23 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE SM 196A 25 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.8220 -4.2940 0.0000 O.3 1 <1> 0.0000 2 C 4.3180 -3.4300 0.0000 C.3 1 <1> 0.0000 3 C 3.8220 -4.2980 0.0000 C.3 1 <1> 0.0000 4 C 3.3790 -2.8880 0.0000 C.3 1 <1> 0.0000 5 C 3.3870 -1.8030 0.0000 C.ar 1 <1> 0.0000 6 C 2.4850 -1.2820 0.0000 C.ar 1 <1> 0.0000 7 C 2.4930 -0.2400 0.0000 C.ar 1 <1> 0.0000 8 C 3.4030 0.2670 0.0000 C.ar 1 <1> 0.0000 9 C 3.4030 1.2670 0.0000 C.3 1 <1> 0.0000 10 C 4.2690 1.7670 0.0000 C.ar 1 <1> 0.0000 11 C 4.2530 2.8080 0.0000 C.ar 1 <1> 0.0000 12 C 5.1510 3.3360 0.0000 C.ar 1 <1> 0.0000 13 C 6.0530 2.8150 0.0000 C.ar 1 <1> 0.0000 14 C 6.0450 1.7740 0.0000 C.ar 1 <1> 0.0000 15 O 3.3810 3.2980 0.0000 O.3 1 <1> 0.0000 16 C 3.3700 4.2980 0.0000 C.3 1 <1> 0.0000 17 C 5.1350 1.2670 0.0000 C.ar 1 <1> 0.0000 18 C 5.1350 0.2670 0.0000 C.2 1 <1> 0.0000 19 O 6.0010 -0.2330 0.0000 O.2 1 <1> 0.0000 20 O 2.5370 1.7670 0.0000 O.3 1 <1> 0.0000 21 C 4.2690 -0.2330 0.0000 C.ar 1 <1> 0.0000 22 C 4.2850 -1.2750 0.0000 C.ar 1 <1> 0.0000 23 C 5.2370 -1.7960 0.0000 C.3 1 <1> 0.0000 24 O 6.0930 -1.2790 0.0000 O.3 1 <1> 0.0000 25 C 5.2540 -2.8800 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 25 1 5 4 5 1 6 5 6 ar 7 5 22 ar 8 6 7 ar 9 7 8 ar 10 8 9 1 11 8 21 ar 12 9 10 1 13 9 20 1 14 10 11 ar 15 10 17 ar 16 11 12 ar 17 11 15 1 18 12 13 ar 19 13 14 ar 20 14 17 ar 21 15 16 1 22 17 18 1 23 18 19 2 24 18 21 1 25 21 22 ar 26 22 23 1 27 23 24 1 28 23 25 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Islandicin 20 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.4140 2.0350 0.0000 O.3 1 <1> 0.0000 2 C 6.4260 1.0350 0.0000 C.ar 1 <1> 0.0000 3 C 7.3320 0.5210 0.0000 C.ar 1 <1> 0.0000 4 C 8.1960 1.0240 0.0000 C.3 1 <1> 0.0000 5 C 7.3320 -0.5210 0.0000 C.ar 1 <1> 0.0000 6 C 6.4260 -1.0350 0.0000 C.ar 1 <1> 0.0000 7 C 5.5320 -0.5000 0.0000 C.ar 1 <1> 0.0000 8 C 4.6660 -1.0000 0.0000 C.2 1 <1> 0.0000 9 C 3.8000 -0.5000 0.0000 C.ar 1 <1> 0.0000 10 C 2.9060 -1.0350 0.0000 C.ar 1 <1> 0.0000 11 C 2.0000 -0.5210 0.0000 C.ar 1 <1> 0.0000 12 C 2.0000 0.5210 0.0000 C.ar 1 <1> 0.0000 13 C 2.9060 1.0350 0.0000 C.ar 1 <1> 0.0000 14 O 2.9180 -2.0350 0.0000 O.3 1 <1> 0.0000 15 C 3.8000 0.5000 0.0000 C.ar 1 <1> 0.0000 16 C 4.6660 1.0000 0.0000 C.2 1 <1> 0.0000 17 O 4.6660 2.0000 0.0000 O.2 1 <1> 0.0000 18 O 4.6660 -2.0000 0.0000 O.2 1 <1> 0.0000 19 O 6.4140 -2.0350 0.0000 O.3 1 <1> 0.0000 20 C 5.5320 0.5000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 20 ar 4 3 4 1 5 3 5 ar 6 5 6 ar 7 6 7 ar 8 6 19 1 9 7 8 1 10 7 20 ar 11 8 9 1 12 8 18 2 13 9 10 ar 14 9 15 ar 15 10 11 ar 16 10 14 1 17 11 12 ar 18 12 13 ar 19 13 15 ar 20 15 16 1 21 16 17 2 22 16 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE oxycineromycin b 22 22 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 14 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 15 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 16 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 18 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 19 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 20 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 21 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 22 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 21 1 4 3 4 1 5 4 5 1 6 5 6 2 7 6 7 1 8 6 19 1 9 7 8 1 10 7 18 1 11 8 9 2 12 9 10 1 13 10 11 1 14 10 16 1 15 10 17 1 16 11 12 1 17 12 13 1 18 13 14 1 19 13 15 2 20 14 21 1 21 19 20 1 22 21 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 18,19-Dihydroxydeoxycorticosterone 26 29 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.5270 1.7790 0.0000 O.3 1 <1> 0.0000 2 O 3.8970 0.2790 0.0000 O.3 1 <1> 0.0000 3 O 7.9820 2.2790 0.0000 O.2 1 <1> 0.0000 4 O 2.0000 -2.7730 0.0000 O.2 1 <1> 0.0000 5 O 9.9390 2.6910 0.0000 O.3 1 <1> 0.0000 6 C 7.3930 0.2790 0.0000 C.3 1 <1> 0.0000 7 C 7.3930 -0.7210 0.0000 C.3 1 <1> 0.0000 8 C 6.5270 -1.2210 0.0000 C.3 1 <1> 0.0000 9 C 5.6610 -0.7210 0.0000 C.3 1 <1> 0.0000 10 C 4.7510 -1.2280 0.0000 C.3 1 <1> 0.0000 11 C 8.3390 0.5840 0.0000 C.3 1 <1> 0.0000 12 C 6.5270 0.7790 0.0000 C.3 1 <1> 0.0000 13 C 5.6610 0.2790 0.0000 C.3 1 <1> 0.0000 14 C 8.3390 -1.0260 0.0000 C.3 1 <1> 0.0000 15 C 6.5430 -2.2620 0.0000 C.3 1 <1> 0.0000 16 C 8.9230 -0.2210 0.0000 C.3 1 <1> 0.0000 17 C 7.3930 1.2790 0.0000 C.3 1 <1> 0.0000 18 C 4.7430 -2.2690 0.0000 C.2 1 <1> 0.0000 19 C 5.6450 -2.7900 0.0000 C.3 1 <1> 0.0000 20 C 3.8240 -0.6640 0.0000 C.3 1 <1> 0.0000 21 C 4.7590 -0.2280 0.0000 C.3 1 <1> 0.0000 22 C 8.6500 1.5340 0.0000 C.2 1 <1> 0.0000 23 C 2.8760 -1.1920 0.0000 C.3 1 <1> 0.0000 24 C 3.8080 -2.8190 0.0000 C.2 1 <1> 0.0000 25 C 2.8680 -2.2760 0.0000 C.2 1 <1> 0.0000 26 C 9.6280 1.7410 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 17 1 2 2 21 1 3 3 22 2 4 4 25 2 5 5 26 1 6 6 7 1 7 6 11 1 8 6 12 1 9 6 17 1 10 7 8 1 11 7 14 1 12 8 9 1 13 8 15 1 14 9 10 1 15 9 13 1 16 10 18 1 17 10 20 1 18 10 21 1 19 11 16 1 20 11 22 1 21 12 13 1 22 14 16 1 23 15 19 1 24 18 19 1 25 18 24 2 26 20 23 1 27 22 26 1 28 23 25 1 29 24 25 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Arglecin 18 18 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 -1.0950 0.0000 O.2 1 <1> 0.0000 2 C 3.7320 -0.5950 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 0.4050 0.0000 C.2 1 <1> 0.0000 4 C 2.8660 0.9050 0.0000 C.3 1 <1> 0.0000 5 C 2.8660 1.9050 0.0000 C.3 1 <1> 0.0000 6 C 3.7320 2.4050 0.0000 C.3 1 <1> 0.0000 7 C 2.0000 2.4050 0.0000 C.3 1 <1> 0.0000 8 N 4.5980 0.9050 0.0000 N.2 1 <1> 0.0000 9 C 5.4640 0.4050 0.0000 C.2 1 <1> 0.0000 10 C 5.4640 -0.5950 0.0000 C.2 1 <1> 0.0000 11 C 6.3300 -1.0950 0.0000 C.3 1 <1> 0.0000 12 C 7.1960 -0.5950 0.0000 C.3 1 <1> 0.0000 13 C 8.0620 -1.0950 0.0000 C.3 1 <1> 0.0000 14 N 8.9280 -0.5950 0.0000 N.2 1 <1> 0.0000 15 C 9.7940 -1.0950 0.0000 C.2 1 <1> 0.0000 16 N 9.7940 -2.0950 0.0000 N.pl3 1 <1> 0.0000 17 N 10.6600 -0.5950 0.0000 N.pl3 1 <1> 0.0000 18 N 4.5980 -1.0950 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 18 am 4 3 4 1 5 3 8 2 6 4 5 1 7 5 6 1 8 5 7 1 9 8 9 1 10 9 10 2 11 10 11 1 12 10 18 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 2 17 15 16 1 18 15 17 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE kynurenine 15 15 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.4030 0.3450 0.0000 O.2 1 <1> 0.0000 2 C 4.2690 -0.1550 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 -1.1550 0.0000 C.ar 1 <1> 0.0000 4 C 5.1350 -1.6550 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 -2.6550 0.0000 C.ar 1 <1> 0.0000 6 C 4.2690 -3.1550 0.0000 C.ar 1 <1> 0.0000 7 C 3.4030 -2.6550 0.0000 C.ar 1 <1> 0.0000 8 C 3.4030 -1.6550 0.0000 C.ar 1 <1> 0.0000 9 N 2.5370 -1.1550 0.0000 N.pl3 1 <1> 0.0000 10 C 5.1350 0.3450 0.0000 C.3 1 <1> 0.0000 11 C 5.1350 1.3450 0.0000 C.3 1 <1> 0.0000 12 C 6.0010 1.8450 0.0000 C.2 1 <1> 0.0000 13 O 6.8670 1.3450 0.0000 O.2 1 <1> 0.0000 14 O 6.0010 2.8450 0.0000 O.3 1 <1> 0.0000 15 N 4.2690 1.8450 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 10 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 1 11 10 11 1 12 11 12 1 13 11 15 1 14 12 13 2 15 12 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Argvalin 17 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 -0.8450 0.0000 O.2 1 <1> 0.0000 2 C 3.7320 -0.3450 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 0.6550 0.0000 C.2 1 <1> 0.0000 4 C 2.8660 1.1550 0.0000 C.3 1 <1> 0.0000 5 C 2.0000 0.6550 0.0000 C.3 1 <1> 0.0000 6 C 2.8660 2.1550 0.0000 C.3 1 <1> 0.0000 7 N 4.5980 1.1550 0.0000 N.2 1 <1> 0.0000 8 C 5.4640 0.6550 0.0000 C.2 1 <1> 0.0000 9 C 5.4640 -0.3450 0.0000 C.2 1 <1> 0.0000 10 C 6.3300 -0.8450 0.0000 C.3 1 <1> 0.0000 11 C 7.1960 -0.3450 0.0000 C.3 1 <1> 0.0000 12 C 8.0620 -0.8450 0.0000 C.3 1 <1> 0.0000 13 N 8.9280 -0.3450 0.0000 N.2 1 <1> 0.0000 14 C 9.7940 -0.8450 0.0000 C.2 1 <1> 0.0000 15 N 9.7940 -1.8450 0.0000 N.pl3 1 <1> 0.0000 16 N 10.6600 -0.3450 0.0000 N.pl3 1 <1> 0.0000 17 N 4.5980 -0.8450 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 17 am 4 3 4 1 5 3 7 2 6 4 5 1 7 4 6 1 8 7 8 1 9 8 9 2 10 9 10 1 11 9 17 1 12 10 11 1 13 11 12 1 14 12 13 1 15 13 14 2 16 14 15 1 17 14 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Phenacein 19 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.9180 -2.4420 0.0000 O.3 1 <1> 0.0000 2 C 2.9060 -1.4420 0.0000 C.ar 1 <1> 0.0000 3 C 2.0000 -0.9280 0.0000 C.ar 1 <1> 0.0000 4 C 2.0000 0.1140 0.0000 C.ar 1 <1> 0.0000 5 C 2.9060 0.6280 0.0000 C.ar 1 <1> 0.0000 6 C 3.8000 0.0930 0.0000 C.ar 1 <1> 0.0000 7 N 4.6660 0.5930 0.0000 N.2 1 <1> 0.0000 8 C 5.5320 0.0930 0.0000 C.2 1 <1> 0.0000 9 C 6.4260 0.6280 0.0000 C.2 1 <1> 0.0000 10 C 6.4140 1.6280 0.0000 C.2 1 <1> 0.0000 11 O 5.5430 2.1180 0.0000 O.2 1 <1> 0.0000 12 O 7.2750 2.1380 0.0000 O.3 1 <1> 0.0000 13 C 7.3320 0.1140 0.0000 C.2 1 <1> 0.0000 14 C 7.3320 -0.9280 0.0000 C.2 1 <1> 0.0000 15 C 6.4260 -1.4420 0.0000 C.2 1 <1> 0.0000 16 O 8.1960 -1.4310 0.0000 O.2 1 <1> 0.0000 17 C 5.5320 -0.9070 0.0000 C.2 1 <1> 0.0000 18 N 4.6660 -1.4070 0.0000 N.pl3 1 <1> 0.0000 19 C 3.8000 -0.9070 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 19 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 6 19 ar 9 7 8 2 10 8 9 1 11 8 17 1 12 9 10 1 13 9 13 2 14 10 11 2 15 10 12 1 16 13 14 1 17 14 15 1 18 14 16 2 19 15 17 2 20 17 18 1 21 18 19 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Obscurolide A3 20 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.3150 2.0880 0.0000 O.3 1 <1> 0.0000 2 C 4.8150 2.9540 0.0000 C.2 1 <1> 0.0000 3 C 3.8370 2.7460 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 1.7520 0.0000 C.3 1 <1> 0.0000 5 N 2.8660 1.2520 0.0000 N.pl3 1 <1> 0.0000 6 C 2.8660 0.2520 0.0000 C.ar 1 <1> 0.0000 7 C 3.7320 -0.2480 0.0000 C.ar 1 <1> 0.0000 8 C 3.7320 -1.2480 0.0000 C.ar 1 <1> 0.0000 9 C 2.8660 -1.7480 0.0000 C.ar 1 <1> 0.0000 10 C 2.8660 -2.7480 0.0000 C.3 1 <1> 0.0000 11 O 2.0000 -3.2480 0.0000 O.3 1 <1> 0.0000 12 C 2.0000 -1.2480 0.0000 C.ar 1 <1> 0.0000 13 C 2.0000 -0.2480 0.0000 C.ar 1 <1> 0.0000 14 O 5.2220 3.8680 0.0000 O.2 1 <1> 0.0000 15 C 4.6460 1.3450 0.0000 C.3 1 <1> 0.0000 16 C 4.8540 0.3670 0.0000 C.2 1 <1> 0.0000 17 C 5.8050 0.0580 0.0000 C.2 1 <1> 0.0000 18 C 6.0120 -0.9200 0.0000 C.3 1 <1> 0.0000 19 C 5.2690 -1.5890 0.0000 C.3 1 <1> 0.0000 20 O 6.9640 -1.2290 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 15 1 3 2 3 1 4 2 14 2 5 3 4 1 6 4 5 1 7 4 15 1 8 5 6 1 9 6 7 ar 10 6 13 ar 11 7 8 ar 12 8 9 ar 13 9 10 1 14 9 12 ar 15 10 11 1 16 12 13 ar 17 15 16 1 18 16 17 2 19 17 18 1 20 18 19 1 21 18 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE brevianamide F 22 25 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.8660 0.5000 0.0000 C.3 1 <1> 0.0000 2 C 1.8170 0.1910 0.0000 C.3 1 <1> 0.0000 3 C 2.4050 1.0000 0.0000 C.3 1 <1> 0.0000 4 C 1.8170 1.8090 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 6 O 0.0000 -1.0000 0.0000 O.2 1 <1> 0.0000 7 N -0.8660 0.5000 0.0000 N.am 1 <1> 0.0000 8 C -0.8660 1.5000 0.0000 C.3 1 <1> 0.0000 9 C -1.3660 2.3660 0.0000 C.3 1 <1> 0.0000 10 C -2.3660 2.3660 0.0000 C.2 1 <1> 0.0000 11 C -2.9540 3.1750 0.0000 C.2 1 <1> 0.0000 12 N -3.9050 2.8660 0.0000 N.pl3 1 <1> 0.0000 13 C -3.9050 1.8660 0.0000 C.ar 1 <1> 0.0000 14 C -4.6480 1.1970 0.0000 C.ar 1 <1> 0.0000 15 C -4.4400 0.2190 0.0000 C.ar 1 <1> 0.0000 16 C -3.4890 -0.0900 0.0000 C.ar 1 <1> 0.0000 17 C -2.7460 0.5790 0.0000 C.ar 1 <1> 0.0000 18 O -5.1830 -0.4500 0.0000 O.3 1 <1> 0.0000 19 C -2.9540 1.5570 0.0000 C.ar 1 <1> 0.0000 20 C 0.0000 2.0000 0.0000 C.2 1 <1> 0.0000 21 O 0.0000 3.0000 0.0000 O.2 1 <1> 0.0000 22 N 0.8660 1.5000 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 1 2 1 5 1 3 1 22 1 4 2 3 1 5 3 4 1 6 4 22 1 7 5 6 2 8 5 7 am 9 7 8 1 10 8 9 1 11 8 20 1 12 9 10 1 13 10 11 2 14 10 19 1 15 11 12 1 16 12 13 1 17 13 14 ar 18 13 19 ar 19 14 15 ar 20 15 16 ar 21 15 18 1 22 16 17 ar 23 17 19 ar 24 20 21 2 25 20 22 am @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic XK 90 14 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 1.5000 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 1.0000 0.0000 C.ar 1 <1> 0.0000 3 C 3.4030 0.0000 0.0000 C.ar 1 <1> 0.0000 4 C 4.2690 -0.5000 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 0.0000 0.0000 C.ar 1 <1> 0.0000 6 C 5.1350 1.0000 0.0000 C.ar 1 <1> 0.0000 7 N 6.0010 -0.5000 0.0000 N.pl3 1 <1> 0.0000 8 N 6.0010 -1.5000 0.0000 N.am 1 <1> 0.0000 9 C 6.8670 -2.0000 0.0000 C.2 1 <1> 0.0000 10 C 6.8670 -3.0000 0.0000 C.3 1 <1> 0.0000 11 O 7.7330 -1.5000 0.0000 O.2 1 <1> 0.0000 12 C 4.2690 1.5000 0.0000 C.ar 1 <1> 0.0000 13 C 4.2690 2.5000 0.0000 C.2 1 <1> 0.0000 14 O 5.1350 3.0000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 12 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 12 ar 9 7 8 1 10 8 9 am 11 9 10 1 12 9 11 2 13 12 13 1 14 13 14 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE BANA 101 14 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.8100 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 0.3100 0.0000 C.ar 1 <1> 0.0000 3 C 3.4030 -0.6900 0.0000 C.ar 1 <1> 0.0000 4 C 4.2690 -1.1900 0.0000 C.ar 1 <1> 0.0000 5 C 4.2690 -2.1900 0.0000 C.2 1 <1> 0.0000 6 O 3.4030 -2.6900 0.0000 O.2 1 <1> 0.0000 7 O 5.1350 -2.6900 0.0000 O.3 1 <1> 0.0000 8 C 5.1350 -0.6900 0.0000 C.ar 1 <1> 0.0000 9 C 5.1350 0.3100 0.0000 C.ar 1 <1> 0.0000 10 C 4.2690 0.8100 0.0000 C.ar 1 <1> 0.0000 11 N 4.2690 1.8100 0.0000 N.am 1 <1> 0.0000 12 C 5.1350 2.3100 0.0000 C.2 1 <1> 0.0000 13 C 5.1350 3.3100 0.0000 C.3 1 <1> 0.0000 14 O 6.0010 1.8100 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 10 ar 4 3 4 ar 5 4 5 1 6 4 8 ar 7 5 6 2 8 5 7 1 9 8 9 ar 10 9 10 ar 11 10 11 1 12 11 12 am 13 12 13 1 14 12 14 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NONAME 14 14 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 3 N 0.0000 0.0000 0.0000 N.am 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 6 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 11 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 12 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 14 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 am 3 2 14 2 4 3 4 1 5 4 5 ar 6 4 13 ar 7 5 6 1 8 5 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 1 12 9 13 ar 13 10 11 1 14 10 12 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Flaviolin 15 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4800 -1.8590 0.0000 O.3 1 <1> 0.0000 2 C 5.4920 -0.8590 0.0000 C.ar 1 <1> 0.0000 3 C 6.3980 -0.3450 0.0000 C.ar 1 <1> 0.0000 4 C 6.3980 0.6960 0.0000 C.ar 1 <1> 0.0000 5 C 5.4920 1.2100 0.0000 C.ar 1 <1> 0.0000 6 C 4.5980 0.6750 0.0000 C.ar 1 <1> 0.0000 7 C 3.7320 1.1750 0.0000 C.2 1 <1> 0.0000 8 C 2.8660 0.6750 0.0000 C.2 1 <1> 0.0000 9 C 2.8660 -0.3250 0.0000 C.2 1 <1> 0.0000 10 C 3.7320 -0.8250 0.0000 C.2 1 <1> 0.0000 11 O 3.7320 -1.8250 0.0000 O.3 1 <1> 0.0000 12 O 2.0000 1.1750 0.0000 O.2 1 <1> 0.0000 13 O 3.7320 2.1750 0.0000 O.2 1 <1> 0.0000 14 O 7.2620 1.2000 0.0000 O.3 1 <1> 0.0000 15 C 4.5980 -0.3250 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 15 ar 4 3 4 ar 5 4 5 ar 6 4 14 1 7 5 6 ar 8 6 7 1 9 6 15 ar 10 7 8 1 11 7 13 2 12 8 9 1 13 8 12 2 14 9 10 2 15 10 11 1 16 10 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CID10986910 13 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.0000 0.0000 O.3 1 <1> 0.0000 2 O 3.4030 -1.5000 0.0000 O.2 1 <1> 0.0000 3 O 8.5990 1.5000 0.0000 O.3 1 <1> 0.0000 4 N 4.2690 1.0000 0.0000 N.3 1 <1> 0.0000 5 N 6.8670 -0.5000 0.0000 N.ar 1 <1> 0.0000 6 C 5.1350 -0.5000 0.0000 C.3 1 <1> 0.0000 7 C 4.2690 0.0000 0.0000 C.3 1 <1> 0.0000 8 C 6.0010 0.0000 0.0000 C.ar 1 <1> 0.0000 9 C 6.0010 1.0000 0.0000 C.ar 1 <1> 0.0000 10 C 3.4030 -0.5000 0.0000 C.2 1 <1> 0.0000 11 C 6.8670 1.5000 0.0000 C.ar 1 <1> 0.0000 12 C 7.7330 1.0000 0.0000 C.ar 1 <1> 0.0000 13 C 7.7330 0.0000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 10 1 2 2 10 2 3 3 12 1 4 4 7 1 5 5 8 ar 6 5 13 ar 7 6 7 1 8 6 8 1 9 7 10 1 10 8 9 ar 11 9 11 ar 12 11 12 ar 13 12 13 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE phosphinothricin 11 10 1 0 0 SMALL NO_CHARGES @ATOM 1 P 3.4030 0.4050 0.0000 P.3 1 <1> 0.0000 2 C 2.9030 -0.4610 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 -0.0950 0.0000 C.3 1 <1> 0.0000 4 C 5.1350 0.4050 0.0000 C.3 1 <1> 0.0000 5 C 6.0010 -0.0950 0.0000 C.3 1 <1> 0.0000 6 C 6.8670 0.4050 0.0000 C.2 1 <1> 0.0000 7 O 6.8670 1.4050 0.0000 O.2 1 <1> 0.0000 8 O 7.7330 -0.0950 0.0000 O.3 1 <1> 0.0000 9 N 6.0010 -1.0950 0.0000 N.3 1 <1> 0.0000 10 O 3.9030 1.2710 0.0000 O.2 1 <1> 0.0000 11 O 2.5370 0.9050 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 10 2 4 1 11 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 9 1 9 6 7 2 10 6 8 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-Aminoadipate 11 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3300 1.4050 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 1.9050 0.0000 C.2 1 <1> 0.0000 3 C 4.5980 1.4050 0.0000 C.3 1 <1> 0.0000 4 C 4.5980 0.4050 0.0000 C.3 1 <1> 0.0000 5 C 3.7320 -0.0950 0.0000 C.3 1 <1> 0.0000 6 C 3.7320 -1.0950 0.0000 C.3 1 <1> 0.0000 7 C 2.8660 -1.5950 0.0000 C.2 1 <1> 0.0000 8 O 2.0000 -1.0950 0.0000 O.2 1 <1> 0.0000 9 O 2.8660 -2.5950 0.0000 O.3 1 <1> 0.0000 10 N 3.7320 1.9050 0.0000 N.3 1 <1> 0.0000 11 O 5.4640 2.9050 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 11 2 4 3 4 1 5 3 10 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 2 10 7 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 4-Amino-3-chloro-2-pentenedioic acid 11 10 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 5.1350 1.4050 0.0000 Cl 1 <1> 0.0000 2 C 5.1350 0.4050 0.0000 C.2 1 <1> 0.0000 3 C 6.0010 -0.0950 0.0000 C.2 1 <1> 0.0000 4 C 6.8670 0.4050 0.0000 C.2 1 <1> 0.0000 5 O 6.8670 1.4050 0.0000 O.2 1 <1> 0.0000 6 O 7.7330 -0.0950 0.0000 O.3 1 <1> 0.0000 7 C 4.2690 -0.0950 0.0000 C.3 1 <1> 0.0000 8 C 3.4030 0.4050 0.0000 C.2 1 <1> 0.0000 9 O 3.4030 1.4050 0.0000 O.2 1 <1> 0.0000 10 O 2.5370 -0.0950 0.0000 O.3 1 <1> 0.0000 11 N 4.2690 -1.0950 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 2 3 2 7 1 4 3 4 1 5 4 5 2 6 4 6 1 7 7 8 1 8 7 11 1 9 8 9 2 10 8 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Aviglycine 11 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.8670 0.4050 0.0000 O.3 1 <1> 0.0000 2 C 6.0010 -0.0950 0.0000 C.2 1 <1> 0.0000 3 C 5.1350 0.4050 0.0000 C.2 1 <1> 0.0000 4 C 4.2690 -0.0950 0.0000 C.3 1 <1> 0.0000 5 C 3.4030 0.4050 0.0000 C.2 1 <1> 0.0000 6 O 3.4030 1.4050 0.0000 O.2 1 <1> 0.0000 7 O 2.5370 -0.0950 0.0000 O.3 1 <1> 0.0000 8 N 4.2690 -1.0950 0.0000 N.3 1 <1> 0.0000 9 C 7.7330 -0.0950 0.0000 C.3 1 <1> 0.0000 10 C 8.5990 0.4050 0.0000 C.3 1 <1> 0.0000 11 N 9.4650 -0.0950 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 2 4 3 4 1 5 4 5 1 6 4 8 1 7 5 6 2 8 5 7 1 9 9 10 1 10 10 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE L-glutamine 10 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0010 1.0600 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 1.5600 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 1.0600 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 0.0600 0.0000 C.3 1 <1> 0.0000 5 C 3.4030 -0.4400 0.0000 C.3 1 <1> 0.0000 6 C 3.4030 -1.4400 0.0000 C.2 1 <1> 0.0000 7 N 2.5370 -1.9400 0.0000 N.am 1 <1> 0.0000 8 O 4.2690 -1.9400 0.0000 O.2 1 <1> 0.0000 9 N 3.4030 1.5600 0.0000 N.3 1 <1> 0.0000 10 O 5.1350 2.5600 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 10 2 4 3 4 1 5 3 9 1 6 4 5 1 7 5 6 1 8 6 7 am 9 6 8 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Xanthocidin 16 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.6330 1.1220 0.0000 O.3 1 <1> 0.0000 2 C 4.2210 0.3130 0.0000 C.3 1 <1> 0.0000 3 C 4.8090 1.1220 0.0000 C.3 1 <1> 0.0000 4 C 5.7220 1.5280 0.0000 C.3 1 <1> 0.0000 5 C 4.4020 2.0350 0.0000 C.3 1 <1> 0.0000 6 C 5.0300 -0.2750 0.0000 C.3 1 <1> 0.0000 7 C 6.0080 -0.4830 0.0000 C.2 1 <1> 0.0000 8 O 6.6770 0.2600 0.0000 O.2 1 <1> 0.0000 9 O 6.3170 -1.4340 0.0000 O.3 1 <1> 0.0000 10 C 4.7210 -1.2260 0.0000 C.2 1 <1> 0.0000 11 C 5.3090 -2.0350 0.0000 C.2 1 <1> 0.0000 12 C 3.7210 -1.2260 0.0000 C.2 1 <1> 0.0000 13 O 3.1330 -2.0350 0.0000 O.2 1 <1> 0.0000 14 C 3.4120 -0.2750 0.0000 C.3 1 <1> 0.0000 15 C 2.8240 0.5340 0.0000 C.3 1 <1> 0.0000 16 O 2.4610 -0.5840 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 2 14 1 5 3 4 1 6 3 5 1 7 6 7 1 8 6 10 1 9 7 8 2 10 7 9 1 11 10 11 2 12 10 12 1 13 12 13 2 14 12 14 1 15 14 15 1 16 14 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE GLUTAMIC ACID 10 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 1.0600 0.0000 O.3 1 <1> 0.0000 2 C 4.5980 1.5600 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 1.0600 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 0.0600 0.0000 C.3 1 <1> 0.0000 5 C 2.8660 -0.4400 0.0000 C.3 1 <1> 0.0000 6 C 2.8660 -1.4400 0.0000 C.2 1 <1> 0.0000 7 O 3.7320 -1.9400 0.0000 O.2 1 <1> 0.0000 8 O 2.0000 -1.9400 0.0000 O.3 1 <1> 0.0000 9 N 2.8660 1.5600 0.0000 N.3 1 <1> 0.0000 10 O 4.5980 2.5600 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 10 2 4 3 4 1 5 3 9 1 6 4 5 1 7 5 6 1 8 6 7 2 9 6 8 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE foscarnet 7 6 1 0 0 SMALL NO_CHARGES @ATOM 1 P 3.4030 -0.3170 0.0000 P.3 1 <1> 0.0000 2 C 4.2690 0.1830 0.0000 C.2 1 <1> 0.0000 3 O 4.2690 1.1830 0.0000 O.2 1 <1> 0.0000 4 O 5.1350 -0.3170 0.0000 O.3 1 <1> 0.0000 5 O 3.9030 -1.1830 0.0000 O.2 1 <1> 0.0000 6 O 2.9030 0.5490 0.0000 O.3 1 <1> 0.0000 7 O 2.5370 -0.8170 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 5 2 3 1 6 1 4 1 7 1 5 2 3 2 6 2 4 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-Amino-3-methylsuccinic acid 10 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.8670 0.4050 0.0000 O.3 1 <1> 0.0000 2 C 6.0010 -0.0950 0.0000 C.2 1 <1> 0.0000 3 C 5.1350 0.4050 0.0000 C.3 1 <1> 0.0000 4 C 5.1350 1.4050 0.0000 C.3 1 <1> 0.0000 5 C 4.2690 -0.0950 0.0000 C.3 1 <1> 0.0000 6 C 3.4030 0.4050 0.0000 C.2 1 <1> 0.0000 7 O 3.4030 1.4050 0.0000 O.2 1 <1> 0.0000 8 O 2.5370 -0.0950 0.0000 O.3 1 <1> 0.0000 9 N 4.2690 -1.0950 0.0000 N.3 1 <1> 0.0000 10 O 6.0010 -1.0950 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 10 2 4 3 4 1 5 3 5 1 6 5 6 1 7 5 9 1 8 6 7 2 9 6 8 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Oxalysine 10 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.4030 -0.0950 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -1.0950 0.0000 C.3 1 <1> 0.0000 3 C 2.5370 -1.5950 0.0000 C.3 1 <1> 0.0000 4 N 2.5370 -2.5950 0.0000 N.3 1 <1> 0.0000 5 C 4.2690 0.4050 0.0000 C.3 1 <1> 0.0000 6 C 4.2690 1.4050 0.0000 C.3 1 <1> 0.0000 7 C 5.1350 1.9050 0.0000 C.2 1 <1> 0.0000 8 O 5.1350 2.9050 0.0000 O.2 1 <1> 0.0000 9 O 6.0010 1.4050 0.0000 O.3 1 <1> 0.0000 10 N 3.4030 1.9050 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 5 6 1 6 6 7 1 7 6 10 1 8 7 8 2 9 7 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Triazolealanine 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.0060 0.4480 0.0000 O.3 1 <1> 0.0000 2 C 6.2630 -0.2220 0.0000 C.2 1 <1> 0.0000 3 C 5.3120 0.0870 0.0000 C.3 1 <1> 0.0000 4 C 4.5690 -0.5820 0.0000 C.3 1 <1> 0.0000 5 C 3.6180 -0.2730 0.0000 C.2 1 <1> 0.0000 6 N 3.3090 0.6780 0.0000 N.2 1 <1> 0.0000 7 C 2.3090 0.6780 0.0000 C.2 1 <1> 0.0000 8 N 2.0000 -0.2730 0.0000 N.2 1 <1> 0.0000 9 N 2.8090 -0.8600 0.0000 N.pl3 1 <1> 0.0000 10 N 5.1040 1.0660 0.0000 N.3 1 <1> 0.0000 11 O 6.4710 -1.2000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 11 2 4 3 4 1 5 3 10 1 6 4 5 1 7 5 6 2 8 5 9 1 9 6 7 1 10 7 8 2 11 8 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 8-AZAGUANINE 11 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 -1.8100 0.0000 O.2 1 <1> 0.0000 2 C 4.2690 -0.8100 0.0000 C.2 1 <1> 0.0000 3 C 5.1350 -0.3100 0.0000 C.2 1 <1> 0.0000 4 C 5.1350 0.6900 0.0000 C.2 1 <1> 0.0000 5 N 4.2690 1.1900 0.0000 N.2 1 <1> 0.0000 6 C 3.4030 0.6900 0.0000 C.2 1 <1> 0.0000 7 N 2.5370 1.1900 0.0000 N.pl3 1 <1> 0.0000 8 N 6.0810 0.9950 0.0000 N.pl3 1 <1> 0.0000 9 N 6.6650 0.1900 0.0000 N.pl3 1 <1> 0.0000 10 N 6.0810 -0.6150 0.0000 N.2 1 <1> 0.0000 11 N 3.4030 -0.3100 0.0000 N.2 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 11 1 4 3 4 1 5 3 10 2 6 4 5 2 7 4 8 1 8 5 6 1 9 6 7 1 10 6 11 2 11 8 9 1 12 9 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic RI-331 10 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 -1.0950 0.0000 O.2 1 <1> 0.0000 2 C 4.2690 -0.0950 0.0000 C.2 1 <1> 0.0000 3 C 3.4030 0.4050 0.0000 C.3 1 <1> 0.0000 4 O 2.5370 -0.0950 0.0000 O.3 1 <1> 0.0000 5 C 5.1350 0.4050 0.0000 C.3 1 <1> 0.0000 6 C 6.0010 -0.0950 0.0000 C.3 1 <1> 0.0000 7 C 6.8670 0.4050 0.0000 C.2 1 <1> 0.0000 8 O 6.8670 1.4050 0.0000 O.2 1 <1> 0.0000 9 O 7.7330 -0.0950 0.0000 O.3 1 <1> 0.0000 10 N 6.0010 -1.0950 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 5 1 4 3 4 1 5 5 6 1 6 6 7 1 7 6 10 1 8 7 8 2 9 7 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE S-2,3-dicarboxyaziridine 9 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.0070 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -0.4930 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 0.0070 0.0000 C.3 1 <1> 0.0000 4 C 5.2690 0.0070 0.0000 C.3 1 <1> 0.0000 5 C 6.1350 -0.4930 0.0000 C.2 1 <1> 0.0000 6 O 6.1350 -1.4930 0.0000 O.2 1 <1> 0.0000 7 O 7.0010 0.0070 0.0000 O.3 1 <1> 0.0000 8 N 4.7690 0.8730 0.0000 N.3 1 <1> 0.0000 9 O 3.4030 -1.4930 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 9 2 4 3 4 1 5 3 8 1 6 4 5 1 7 4 8 1 8 5 6 2 9 5 7 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Sphydrofuran 13 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.6420 -0.5550 0.0000 O.3 1 <1> 0.0000 2 C 2.9510 -1.5060 0.0000 C.3 1 <1> 0.0000 3 C 3.9510 -1.5060 0.0000 C.3 1 <1> 0.0000 4 C 4.2600 -0.5550 0.0000 C.3 1 <1> 0.0000 5 O 5.2110 -0.2460 0.0000 O.3 1 <1> 0.0000 6 O 4.5390 -2.3150 0.0000 O.3 1 <1> 0.0000 7 C 3.4510 0.0330 0.0000 C.3 1 <1> 0.0000 8 C 4.2600 0.6200 0.0000 C.3 1 <1> 0.0000 9 O 3.9510 1.5720 0.0000 O.3 1 <1> 0.0000 10 C 2.9510 1.5720 0.0000 C.3 1 <1> 0.0000 11 C 2.0000 1.8810 0.0000 C.3 1 <1> 0.0000 12 O 2.9510 2.5720 0.0000 O.3 1 <1> 0.0000 13 C 2.6420 0.6200 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 3 6 1 6 4 5 1 7 4 7 1 8 7 8 1 9 7 13 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 14 10 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Hydroxyectoine 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 1.3450 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 0.8450 0.0000 C.3 1 <1> 0.0000 3 C 4.5980 1.3450 0.0000 C.3 1 <1> 0.0000 4 N 5.4640 0.8450 0.0000 N.2 1 <1> 0.0000 5 C 5.4640 -0.1550 0.0000 C.2 1 <1> 0.0000 6 C 6.3300 -0.6550 0.0000 C.3 1 <1> 0.0000 7 N 4.5980 -0.6550 0.0000 N.pl3 1 <1> 0.0000 8 C 3.7320 -0.1550 0.0000 C.3 1 <1> 0.0000 9 C 2.8660 -0.6550 0.0000 C.2 1 <1> 0.0000 10 O 2.0000 -0.1550 0.0000 O.2 1 <1> 0.0000 11 O 2.8660 -1.6550 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 8 1 4 3 4 1 5 4 5 2 6 5 6 1 7 5 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Mycaminose 13 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 1.3450 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 0.3450 0.0000 C.3 1 <1> 0.0000 3 C 6.3300 -0.1550 0.0000 C.3 1 <1> 0.0000 4 C 6.3300 -1.1550 0.0000 C.3 1 <1> 0.0000 5 O 7.1960 0.3450 0.0000 O.3 1 <1> 0.0000 6 C 4.5980 -0.1550 0.0000 C.3 1 <1> 0.0000 7 C 3.7320 0.3450 0.0000 C.3 1 <1> 0.0000 8 C 2.8660 -0.1550 0.0000 C.2 1 <1> 0.0000 9 O 2.0000 0.3450 0.0000 O.2 1 <1> 0.0000 10 O 3.7320 1.3450 0.0000 O.3 1 <1> 0.0000 11 N 4.5980 -1.1550 0.0000 N.3 1 <1> 0.0000 12 C 5.4640 -1.6550 0.0000 C.3 1 <1> 0.0000 13 C 3.7320 -1.6550 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 3 5 1 6 6 7 1 7 6 11 1 8 7 8 1 9 7 10 1 10 8 9 2 11 11 12 1 12 11 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE streptose 11 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.7690 -1.0210 0.0000 O.3 1 <1> 0.0000 2 C 4.2690 -0.1550 0.0000 C.3 1 <1> 0.0000 3 C 3.7690 0.7110 0.0000 C.2 1 <1> 0.0000 4 O 4.2690 1.5770 0.0000 O.2 1 <1> 0.0000 5 C 5.1350 0.3450 0.0000 C.3 1 <1> 0.0000 6 C 6.0010 -0.1550 0.0000 C.2 1 <1> 0.0000 7 O 6.8670 0.3450 0.0000 O.2 1 <1> 0.0000 8 O 5.1350 1.3450 0.0000 O.3 1 <1> 0.0000 9 C 3.4030 -0.6550 0.0000 C.3 1 <1> 0.0000 10 C 3.4030 -1.6550 0.0000 C.3 1 <1> 0.0000 11 O 2.5370 -0.1550 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 9 1 5 3 4 2 6 5 6 1 7 5 8 1 8 6 7 2 9 9 10 1 10 9 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Phaeochromycin A 23 25 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3300 -1.3650 0.0000 O.3 1 <1> 0.0000 2 C 6.3300 -2.3650 0.0000 C.2 1 <1> 0.0000 3 C 5.4640 -2.8650 0.0000 C.2 1 <1> 0.0000 4 C 4.5980 -2.3650 0.0000 C.2 1 <1> 0.0000 5 C 4.5980 -1.3650 0.0000 C.2 1 <1> 0.0000 6 O 3.7320 -2.8650 0.0000 O.3 1 <1> 0.0000 7 O 7.1960 -2.8650 0.0000 O.2 1 <1> 0.0000 8 C 5.4640 -0.8650 0.0000 C.2 1 <1> 0.0000 9 C 5.4640 0.1350 0.0000 C.ar 1 <1> 0.0000 10 C 6.3300 0.6350 0.0000 C.ar 1 <1> 0.0000 11 C 7.2240 0.1000 0.0000 C.ar 1 <1> 0.0000 12 C 8.1300 0.6140 0.0000 C.ar 1 <1> 0.0000 13 C 8.1300 1.6550 0.0000 C.ar 1 <1> 0.0000 14 C 7.2240 2.1690 0.0000 C.ar 1 <1> 0.0000 15 O 7.2120 3.1690 0.0000 O.3 1 <1> 0.0000 16 C 6.3300 1.6350 0.0000 C.ar 1 <1> 0.0000 17 C 5.4640 2.1350 0.0000 C.ar 1 <1> 0.0000 18 C 4.5980 1.6350 0.0000 C.ar 1 <1> 0.0000 19 O 5.4640 3.1350 0.0000 O.3 1 <1> 0.0000 20 C 4.5980 0.6350 0.0000 C.ar 1 <1> 0.0000 21 C 3.7320 0.1350 0.0000 C.3 1 <1> 0.0000 22 C 2.8660 0.6350 0.0000 C.3 1 <1> 0.0000 23 C 2.0000 0.1350 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 2 7 2 5 3 4 2 6 4 5 1 7 4 6 1 8 5 8 2 9 8 9 1 10 9 10 ar 11 9 20 ar 12 10 11 ar 13 10 16 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 1 18 14 16 ar 19 16 17 ar 20 17 18 ar 21 17 19 1 22 18 20 ar 23 20 21 1 24 21 22 1 25 22 23 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE genistein 20 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.8670 1.4280 0.0000 O.3 1 <1> 0.0000 2 C 6.0010 0.9280 0.0000 C.2 1 <1> 0.0000 3 C 6.0010 -0.0720 0.0000 C.2 1 <1> 0.0000 4 C 5.1350 -0.5720 0.0000 C.ar 1 <1> 0.0000 5 C 4.2690 -0.0720 0.0000 C.ar 1 <1> 0.0000 6 C 3.4030 -0.5720 0.0000 C.ar 1 <1> 0.0000 7 C 3.4030 -1.5720 0.0000 C.ar 1 <1> 0.0000 8 C 4.2690 -2.0720 0.0000 C.ar 1 <1> 0.0000 9 O 2.5370 -2.0720 0.0000 O.3 1 <1> 0.0000 10 C 5.1350 -1.5720 0.0000 C.ar 1 <1> 0.0000 11 C 6.8670 -0.5720 0.0000 C.2 1 <1> 0.0000 12 C 7.7330 -0.0720 0.0000 C.ar 1 <1> 0.0000 13 C 8.6270 -0.6070 0.0000 C.ar 1 <1> 0.0000 14 C 9.5330 -0.0930 0.0000 C.ar 1 <1> 0.0000 15 C 9.5330 0.9490 0.0000 C.ar 1 <1> 0.0000 16 C 8.6270 1.4630 0.0000 C.ar 1 <1> 0.0000 17 O 10.3970 1.4520 0.0000 O.3 1 <1> 0.0000 18 O 8.6160 -1.6070 0.0000 O.3 1 <1> 0.0000 19 O 6.8670 -1.5720 0.0000 O.2 1 <1> 0.0000 20 C 7.7330 0.9280 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 20 1 3 2 3 2 4 3 4 1 5 3 11 1 6 4 5 ar 7 4 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 9 1 12 8 10 ar 13 11 12 1 14 11 19 2 15 12 13 ar 16 12 20 ar 17 13 14 ar 18 13 18 1 19 14 15 ar 20 15 16 ar 21 15 17 1 22 16 20 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 7,8,4'-Trihydroxyisoflavone 20 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.8670 -1.0750 0.0000 O.3 1 <1> 0.0000 2 C 6.0010 -0.5750 0.0000 C.2 1 <1> 0.0000 3 C 6.0010 0.4250 0.0000 C.2 1 <1> 0.0000 4 C 5.1350 0.9250 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 1.9250 0.0000 C.ar 1 <1> 0.0000 6 C 4.2690 2.4250 0.0000 C.ar 1 <1> 0.0000 7 C 3.4030 1.9250 0.0000 C.ar 1 <1> 0.0000 8 C 3.4030 0.9250 0.0000 C.ar 1 <1> 0.0000 9 O 2.5370 2.4250 0.0000 O.3 1 <1> 0.0000 10 C 4.2690 0.4250 0.0000 C.ar 1 <1> 0.0000 11 C 6.8670 0.9250 0.0000 C.2 1 <1> 0.0000 12 C 7.7330 0.4250 0.0000 C.ar 1 <1> 0.0000 13 C 8.6270 0.9600 0.0000 C.ar 1 <1> 0.0000 14 C 9.5330 0.4460 0.0000 C.ar 1 <1> 0.0000 15 C 9.5330 -0.5950 0.0000 C.ar 1 <1> 0.0000 16 C 8.6270 -1.1090 0.0000 C.ar 1 <1> 0.0000 17 O 8.6160 -2.1090 0.0000 O.3 1 <1> 0.0000 18 O 10.3970 -1.0990 0.0000 O.3 1 <1> 0.0000 19 O 6.8670 1.9250 0.0000 O.2 1 <1> 0.0000 20 C 7.7330 -0.5750 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 20 1 3 2 3 2 4 3 4 1 5 3 11 1 6 4 5 ar 7 4 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 9 1 12 8 10 ar 13 11 12 1 14 11 19 2 15 12 13 ar 16 12 20 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 1 22 16 20 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 3',4',7-Trihydroxyisoflavone 20 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3300 2.0430 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 1.5430 0.0000 C.2 1 <1> 0.0000 3 C 5.4640 0.5430 0.0000 C.2 1 <1> 0.0000 4 C 6.3300 0.0430 0.0000 C.2 1 <1> 0.0000 5 C 7.1960 0.5430 0.0000 C.ar 1 <1> 0.0000 6 C 8.0900 0.0080 0.0000 C.ar 1 <1> 0.0000 7 C 8.9960 0.5220 0.0000 C.ar 1 <1> 0.0000 8 C 8.9960 1.5640 0.0000 C.ar 1 <1> 0.0000 9 C 8.0900 2.0770 0.0000 C.ar 1 <1> 0.0000 10 O 9.8600 2.0670 0.0000 O.3 1 <1> 0.0000 11 O 6.3300 -0.9570 0.0000 O.2 1 <1> 0.0000 12 C 4.5980 0.0430 0.0000 C.ar 1 <1> 0.0000 13 C 4.5980 -0.9570 0.0000 C.ar 1 <1> 0.0000 14 C 3.7320 -1.4570 0.0000 C.ar 1 <1> 0.0000 15 C 2.8660 -0.9570 0.0000 C.ar 1 <1> 0.0000 16 C 2.8660 0.0430 0.0000 C.ar 1 <1> 0.0000 17 O 2.0000 0.5430 0.0000 O.3 1 <1> 0.0000 18 O 2.0000 -1.4570 0.0000 O.3 1 <1> 0.0000 19 C 3.7320 0.5430 0.0000 C.ar 1 <1> 0.0000 20 C 7.1960 1.5430 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 20 1 3 2 3 2 4 3 4 1 5 3 12 1 6 4 5 1 7 4 11 2 8 5 6 ar 9 5 20 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 8 10 1 14 9 20 ar 15 12 13 ar 16 12 19 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 1 22 16 19 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE apigenin 20 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.8670 0.9250 0.0000 O.3 1 <1> 0.0000 2 C 6.0010 0.4250 0.0000 C.2 1 <1> 0.0000 3 C 6.0010 -0.5750 0.0000 C.2 1 <1> 0.0000 4 C 6.8670 -1.0750 0.0000 C.2 1 <1> 0.0000 5 C 7.7330 -0.5750 0.0000 C.ar 1 <1> 0.0000 6 C 8.6270 -1.1090 0.0000 C.ar 1 <1> 0.0000 7 C 9.5330 -0.5950 0.0000 C.ar 1 <1> 0.0000 8 C 9.5330 0.4460 0.0000 C.ar 1 <1> 0.0000 9 C 8.6270 0.9600 0.0000 C.ar 1 <1> 0.0000 10 O 10.3970 0.9500 0.0000 O.3 1 <1> 0.0000 11 O 8.6160 -2.1090 0.0000 O.3 1 <1> 0.0000 12 O 6.8670 -2.0750 0.0000 O.2 1 <1> 0.0000 13 C 5.1350 0.9250 0.0000 C.ar 1 <1> 0.0000 14 C 5.1350 1.9250 0.0000 C.ar 1 <1> 0.0000 15 C 4.2690 2.4250 0.0000 C.ar 1 <1> 0.0000 16 C 3.4030 1.9250 0.0000 C.ar 1 <1> 0.0000 17 C 3.4030 0.9250 0.0000 C.ar 1 <1> 0.0000 18 O 2.5370 2.4250 0.0000 O.3 1 <1> 0.0000 19 C 4.2690 0.4250 0.0000 C.ar 1 <1> 0.0000 20 C 7.7330 0.4250 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 20 1 3 2 3 2 4 2 13 1 5 3 4 1 6 4 5 1 7 4 12 2 8 5 6 ar 9 5 20 ar 10 6 7 ar 11 6 11 1 12 7 8 ar 13 8 9 ar 14 8 10 1 15 9 20 ar 16 13 14 ar 17 13 19 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 18 1 22 17 19 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE AC1NQZIK 15 16 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 8 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 10 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 13 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 14 N 0.0000 0.0000 0.0000 N.pl3 1 <1> 0.0000 15 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 15 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 12 1 10 7 8 1 11 8 9 1 12 9 10 2 13 9 11 1 14 11 12 2 15 11 14 1 16 12 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Tan-950A 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.0000 -1.8450 0.0000 O.3 1 <1> 0.0000 2 C 2.3090 -0.8940 0.0000 C.2 1 <1> 0.0000 3 C 3.3090 -0.8940 0.0000 C.2 1 <1> 0.0000 4 C 3.6180 -1.8450 0.0000 C.2 1 <1> 0.0000 5 O 4.5690 -2.1540 0.0000 O.2 1 <1> 0.0000 6 C 3.8970 -0.0850 0.0000 C.3 1 <1> 0.0000 7 C 3.4900 0.8290 0.0000 C.3 1 <1> 0.0000 8 C 4.0780 1.6380 0.0000 C.2 1 <1> 0.0000 9 O 5.0720 1.5330 0.0000 O.2 1 <1> 0.0000 10 O 3.6710 2.5510 0.0000 O.3 1 <1> 0.0000 11 N 2.4960 0.9330 0.0000 N.3 1 <1> 0.0000 12 N 2.8090 -2.4330 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 1 2 1 12 1 3 2 3 2 4 3 4 1 5 3 6 1 6 4 5 2 7 4 12 am 8 6 7 1 9 7 8 1 10 7 11 1 11 8 9 2 12 8 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE chloramphenicol 20 20 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 6.0010 4.0000 0.0000 Cl 1 <1> 0.0000 2 C 5.1350 3.5000 0.0000 C.3 1 <1> 0.0000 3 C 5.1350 2.5000 0.0000 C.2 1 <1> 0.0000 4 N 4.2690 2.0000 0.0000 N.am 1 <1> 0.0000 5 C 4.2690 1.0000 0.0000 C.3 1 <1> 0.0000 6 C 5.1350 0.5000 0.0000 C.3 1 <1> 0.0000 7 O 6.0010 1.0000 0.0000 O.3 1 <1> 0.0000 8 C 3.4030 0.5000 0.0000 C.3 1 <1> 0.0000 9 C 3.4030 -0.5000 0.0000 C.ar 1 <1> 0.0000 10 C 2.5370 -1.0000 0.0000 C.ar 1 <1> 0.0000 11 C 2.5370 -2.0000 0.0000 C.ar 1 <1> 0.0000 12 C 3.4030 -2.5000 0.0000 C.ar 1 <1> 0.0000 13 C 4.2690 -2.0000 0.0000 C.ar 1 <1> 0.0000 14 N 3.4030 -3.5000 0.0000 N.pl3 1 <1> 0.0000 15 O 4.2690 -4.0000 0.0000 O.2 1 <1> 0.0000 16 O 2.5370 -4.0000 0.0000 O.2 1 <1> 0.0000 17 C 4.2690 -1.0000 0.0000 C.ar 1 <1> 0.0000 18 O 2.5370 1.0000 0.0000 O.3 1 <1> 0.0000 19 O 6.0010 2.0000 0.0000 O.2 1 <1> 0.0000 20 CL 4.2690 4.0000 0.0000 Cl 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 20 1 4 3 4 am 5 3 19 2 6 4 5 1 7 5 6 1 8 5 8 1 9 6 7 1 10 8 9 1 11 8 18 1 12 9 10 ar 13 9 17 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 12 14 1 18 13 17 ar 19 14 15 2 20 14 16 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE BU 2000 19 19 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 1.0000 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 0.5000 0.0000 C.3 1 <1> 0.0000 3 C 3.4030 -0.5000 0.0000 C.ar 1 <1> 0.0000 4 C 2.5370 -1.0000 0.0000 C.ar 1 <1> 0.0000 5 C 2.5370 -2.0000 0.0000 C.ar 1 <1> 0.0000 6 C 3.4030 -2.5000 0.0000 C.ar 1 <1> 0.0000 7 C 4.2690 -2.0000 0.0000 C.ar 1 <1> 0.0000 8 N 3.4030 -3.5000 0.0000 N.pl3 1 <1> 0.0000 9 O 4.2690 -4.0000 0.0000 O.2 1 <1> 0.0000 10 O 2.5370 -4.0000 0.0000 O.2 1 <1> 0.0000 11 C 4.2690 -1.0000 0.0000 C.ar 1 <1> 0.0000 12 C 4.2690 1.0000 0.0000 C.3 1 <1> 0.0000 13 C 5.1350 0.5000 0.0000 C.3 1 <1> 0.0000 14 O 6.0010 1.0000 0.0000 O.3 1 <1> 0.0000 15 N 4.2690 2.0000 0.0000 N.am 1 <1> 0.0000 16 C 5.1350 2.5000 0.0000 C.2 1 <1> 0.0000 17 C 5.1350 3.5000 0.0000 C.3 1 <1> 0.0000 18 C 6.0010 4.0000 0.0000 C.3 1 <1> 0.0000 19 O 6.0010 2.0000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 12 1 4 3 4 ar 5 3 11 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 10 7 11 ar 11 8 9 2 12 8 10 2 13 12 13 1 14 12 15 1 15 13 14 1 16 15 16 am 17 16 17 1 18 16 19 2 19 17 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Neocarazostatin C 28 30 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.9410 2.3660 0.0000 O.3 1 <1> 0.0000 2 C 9.2390 3.3200 0.0000 C.3 1 <1> 0.0000 3 C 9.6180 1.6310 0.0000 C.3 1 <1> 0.0000 4 C 10.5940 1.8500 0.0000 C.3 1 <1> 0.0000 5 C 11.2720 1.1140 0.0000 C.3 1 <1> 0.0000 6 O 10.8920 2.8040 0.0000 O.3 1 <1> 0.0000 7 C 9.3200 0.6760 0.0000 C.ar 1 <1> 0.0000 8 C 10.0230 -0.0930 0.0000 C.ar 1 <1> 0.0000 9 C 11.0010 0.1190 0.0000 C.3 1 <1> 0.0000 10 C 9.7010 -1.0830 0.0000 C.ar 1 <1> 0.0000 11 C 8.6810 -1.2920 0.0000 C.ar 1 <1> 0.0000 12 C 7.9960 -0.5070 0.0000 C.ar 1 <1> 0.0000 13 C 6.9960 -0.5070 0.0000 C.ar 1 <1> 0.0000 14 C 6.3110 -1.2920 0.0000 C.ar 1 <1> 0.0000 15 C 5.2900 -1.0830 0.0000 C.ar 1 <1> 0.0000 16 C 4.6240 -1.8290 0.0000 C.3 1 <1> 0.0000 17 C 3.6450 -1.6250 0.0000 C.2 1 <1> 0.0000 18 C 2.9790 -2.3710 0.0000 C.2 1 <1> 0.0000 19 C 3.2920 -3.3200 0.0000 C.3 1 <1> 0.0000 20 C 2.0000 -2.1660 0.0000 C.3 1 <1> 0.0000 21 C 4.9680 -0.0930 0.0000 C.ar 1 <1> 0.0000 22 C 5.6720 0.6760 0.0000 C.ar 1 <1> 0.0000 23 C 6.6870 0.4440 0.0000 C.ar 1 <1> 0.0000 24 N 7.4960 1.0320 0.0000 N.pl3 1 <1> 0.0000 25 O 8.3610 -2.2400 0.0000 O.3 1 <1> 0.0000 26 O 10.3680 -1.8290 0.0000 O.3 1 <1> 0.0000 27 C 11.3470 -1.6250 0.0000 C.3 1 <1> 0.0000 28 C 8.3050 0.4440 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 7 1 5 4 5 1 6 4 6 1 7 7 8 ar 8 7 28 ar 9 8 9 1 10 8 10 ar 11 10 11 ar 12 10 26 1 13 11 12 ar 14 11 25 1 15 12 13 1 16 12 28 ar 17 13 14 ar 18 13 23 ar 19 14 15 ar 20 15 16 1 21 15 21 ar 22 16 17 1 23 17 18 2 24 18 19 1 25 18 20 1 26 21 22 ar 27 22 23 ar 28 23 24 1 29 24 28 1 30 26 27 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Piperazinomycin 22 25 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7610 -2.1420 0.0000 O.3 1 <1> 0.0000 2 C 4.7350 -2.0950 0.0000 C.ar 1 <1> 0.0000 3 C 4.8140 -1.0960 0.0000 C.ar 1 <1> 0.0000 4 C 5.3910 -0.2770 0.0000 C.ar 1 <1> 0.0000 5 C 6.3050 0.1340 0.0000 C.ar 1 <1> 0.0000 6 C 6.1510 -0.8290 0.0000 C.ar 1 <1> 0.0000 7 C 6.0210 1.0660 0.0000 C.3 1 <1> 0.0000 8 C 5.3550 1.7790 0.0000 C.3 1 <1> 0.0000 9 C 4.5430 1.1930 0.0000 C.3 1 <1> 0.0000 10 N 3.5440 1.1020 0.0000 N.3 1 <1> 0.0000 11 C 2.6400 1.5340 0.0000 C.3 1 <1> 0.0000 12 C 2.1130 0.7130 0.0000 C.3 1 <1> 0.0000 13 C 2.0000 -0.2550 0.0000 C.ar 1 <1> 0.0000 14 C 2.8660 0.2450 0.0000 C.ar 1 <1> 0.0000 15 C 3.7320 -0.2550 0.0000 C.ar 1 <1> 0.0000 16 C 3.7320 -1.2550 0.0000 C.ar 1 <1> 0.0000 17 O 4.2320 -2.1210 0.0000 O.3 1 <1> 0.0000 18 C 2.0000 -1.2550 0.0000 C.ar 1 <1> 0.0000 19 C 3.4740 2.0390 0.0000 C.3 1 <1> 0.0000 20 N 4.4450 2.1270 0.0000 N.3 1 <1> 0.0000 21 C 5.5900 -1.6260 0.0000 C.ar 1 <1> 0.0000 22 C 2.8660 -1.7550 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 22 1 3 2 3 ar 4 2 21 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 7 1 9 6 21 ar 10 7 8 1 11 8 9 1 12 8 20 1 13 9 10 1 14 10 11 1 15 11 12 1 16 11 19 1 17 12 13 1 18 13 14 ar 19 13 18 ar 20 14 15 ar 21 15 16 ar 22 16 17 1 23 16 22 ar 24 18 22 ar 25 19 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Pinocembrin chalcone 19 20 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0010 -0.5950 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 -1.0950 0.0000 C.ar 1 <1> 0.0000 3 C 5.1350 -2.0950 0.0000 C.ar 1 <1> 0.0000 4 C 4.2690 -2.5950 0.0000 C.ar 1 <1> 0.0000 5 C 3.4030 -2.0950 0.0000 C.ar 1 <1> 0.0000 6 C 3.4030 -1.0950 0.0000 C.ar 1 <1> 0.0000 7 O 2.5370 -0.5950 0.0000 O.3 1 <1> 0.0000 8 O 4.2690 -3.5950 0.0000 O.3 1 <1> 0.0000 9 C 4.2690 -0.5950 0.0000 C.ar 1 <1> 0.0000 10 C 4.2690 0.4050 0.0000 C.2 1 <1> 0.0000 11 C 5.1350 0.9050 0.0000 C.2 1 <1> 0.0000 12 C 5.1350 1.9050 0.0000 C.2 1 <1> 0.0000 13 C 6.0010 2.4050 0.0000 C.ar 1 <1> 0.0000 14 C 6.0010 3.4050 0.0000 C.ar 1 <1> 0.0000 15 C 6.8670 3.9050 0.0000 C.ar 1 <1> 0.0000 16 C 7.7330 3.4050 0.0000 C.ar 1 <1> 0.0000 17 C 7.7330 2.4050 0.0000 C.ar 1 <1> 0.0000 18 C 6.8670 1.9050 0.0000 C.ar 1 <1> 0.0000 19 O 3.4030 0.9050 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 9 ar 4 3 4 ar 5 4 5 ar 6 4 8 1 7 5 6 ar 8 6 7 1 9 6 9 ar 10 9 10 1 11 10 11 1 12 10 19 2 13 11 12 2 14 12 13 1 15 13 14 ar 16 13 18 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Okicenone 19 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.8170 -2.0140 0.0000 O.3 1 <1> 0.0000 2 C 7.8280 -1.0140 0.0000 C.3 1 <1> 0.0000 3 C 8.7340 -0.5000 0.0000 C.3 1 <1> 0.0000 4 C 8.7340 0.5410 0.0000 C.3 1 <1> 0.0000 5 C 7.8280 1.0550 0.0000 C.2 1 <1> 0.0000 6 C 6.9340 0.5200 0.0000 C.ar 1 <1> 0.0000 7 C 6.0680 1.0200 0.0000 C.ar 1 <1> 0.0000 8 C 5.2020 0.5200 0.0000 C.ar 1 <1> 0.0000 9 C 4.3080 1.0550 0.0000 C.ar 1 <1> 0.0000 10 C 4.3200 2.0550 0.0000 C.3 1 <1> 0.0000 11 C 3.4020 0.5410 0.0000 C.ar 1 <1> 0.0000 12 C 3.4020 -0.5000 0.0000 C.ar 1 <1> 0.0000 13 C 4.3080 -1.0140 0.0000 C.ar 1 <1> 0.0000 14 O 2.5380 -1.0040 0.0000 O.3 1 <1> 0.0000 15 C 5.2020 -0.4800 0.0000 C.ar 1 <1> 0.0000 16 C 6.0680 -0.9800 0.0000 C.ar 1 <1> 0.0000 17 O 6.0680 2.0200 0.0000 O.3 1 <1> 0.0000 18 O 7.8170 2.0550 0.0000 O.2 1 <1> 0.0000 19 C 6.9340 -0.4800 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 19 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 18 2 8 6 7 ar 9 6 19 ar 10 7 8 ar 11 7 17 1 12 8 9 ar 13 8 15 ar 14 9 10 1 15 9 11 ar 16 11 12 ar 17 12 13 ar 18 12 14 1 19 13 15 ar 20 15 16 ar 21 16 19 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE WS 9761 A 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0300 1.8400 0.0000 O.3 1 <1> 0.0000 2 C 5.5300 0.9740 0.0000 C.3 1 <1> 0.0000 3 C 5.0300 1.8400 0.0000 C.3 1 <1> 0.0000 4 C 4.6640 0.4740 0.0000 C.ar 1 <1> 0.0000 5 C 3.7700 1.0090 0.0000 C.ar 1 <1> 0.0000 6 C 2.8640 0.4950 0.0000 C.ar 1 <1> 0.0000 7 C 2.8640 -0.5470 0.0000 C.ar 1 <1> 0.0000 8 C 2.0000 -1.0500 0.0000 C.3 1 <1> 0.0000 9 C 3.7700 -1.0610 0.0000 C.ar 1 <1> 0.0000 10 O 3.7820 -2.0610 0.0000 O.3 1 <1> 0.0000 11 C 4.6640 -0.5260 0.0000 C.ar 1 <1> 0.0000 12 C 5.5300 -1.0260 0.0000 C.2 1 <1> 0.0000 13 C 6.3960 -0.5260 0.0000 C.ar 1 <1> 0.0000 14 C 7.2900 -1.0610 0.0000 C.ar 1 <1> 0.0000 15 C 7.2780 -2.0610 0.0000 C.3 1 <1> 0.0000 16 C 8.1960 -0.5470 0.0000 C.ar 1 <1> 0.0000 17 C 8.1960 0.4950 0.0000 C.ar 1 <1> 0.0000 18 C 7.2900 1.0090 0.0000 C.ar 1 <1> 0.0000 19 O 9.0600 0.9980 0.0000 O.3 1 <1> 0.0000 20 O 5.5300 -2.0260 0.0000 O.2 1 <1> 0.0000 21 C 6.3960 0.4740 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 21 1 5 4 5 ar 6 4 11 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 7 9 ar 11 9 10 1 12 9 11 ar 13 11 12 1 14 12 13 1 15 12 20 2 16 13 14 ar 17 13 21 ar 18 14 15 1 19 14 16 ar 20 16 17 ar 21 17 18 ar 22 17 19 1 23 18 21 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NONAME 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.2750 0.6690 0.0000 O.3 1 <1> 0.0000 2 O 5.5430 0.6490 0.0000 O.2 1 <1> 0.0000 3 O 8.1120 3.1790 0.0000 O.3 1 <1> 0.0000 4 O 8.9950 1.6890 0.0000 O.2 1 <1> 0.0000 5 N 4.6660 -0.8750 0.0000 N.pl3 1 <1> 0.0000 6 N 4.6660 -2.8750 0.0000 N.pl3 1 <1> 0.0000 7 C 5.5320 -1.3750 0.0000 C.ar 1 <1> 0.0000 8 C 5.5320 -2.3750 0.0000 C.ar 1 <1> 0.0000 9 C 3.8000 -1.3750 0.0000 C.ar 1 <1> 0.0000 10 C 3.8000 -2.3750 0.0000 C.ar 1 <1> 0.0000 11 C 6.4260 -0.8410 0.0000 C.ar 1 <1> 0.0000 12 C 6.4260 -2.9100 0.0000 C.ar 1 <1> 0.0000 13 C 2.9060 -0.8410 0.0000 C.ar 1 <1> 0.0000 14 C 7.3320 -1.3540 0.0000 C.ar 1 <1> 0.0000 15 C 2.9060 -2.9100 0.0000 C.ar 1 <1> 0.0000 16 C 7.3320 -2.3960 0.0000 C.ar 1 <1> 0.0000 17 C 2.0000 -1.3540 0.0000 C.ar 1 <1> 0.0000 18 C 2.0000 -2.3960 0.0000 C.ar 1 <1> 0.0000 19 C 6.4140 0.1590 0.0000 C.2 1 <1> 0.0000 20 C 7.2630 1.6690 0.0000 C.3 1 <1> 0.0000 21 C 8.1230 2.1790 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 19 1 2 1 20 1 3 2 19 2 4 3 21 1 5 4 21 2 6 5 7 1 7 5 9 1 8 6 8 1 9 6 10 1 10 7 8 ar 11 7 11 ar 12 8 12 ar 13 9 10 ar 14 9 13 ar 15 10 15 ar 16 11 14 ar 17 11 19 1 18 12 16 ar 19 13 17 ar 20 14 16 ar 21 15 18 ar 22 17 18 ar 23 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Indolactam V 22 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3770 2.7930 0.0000 O.2 1 <1> 0.0000 2 C 6.0350 1.8530 0.0000 C.2 1 <1> 0.0000 3 C 6.8010 1.2100 0.0000 C.3 1 <1> 0.0000 4 C 7.6670 1.7100 0.0000 C.3 1 <1> 0.0000 5 C 8.5330 1.2100 0.0000 C.3 1 <1> 0.0000 6 C 7.6670 2.7100 0.0000 C.3 1 <1> 0.0000 7 N 6.9750 0.2250 0.0000 N.pl3 1 <1> 0.0000 8 C 7.9600 0.0520 0.0000 C.3 1 <1> 0.0000 9 C 6.4750 -0.6410 0.0000 C.ar 1 <1> 0.0000 10 C 7.2830 -1.2980 0.0000 C.ar 1 <1> 0.0000 11 C 7.1100 -2.3250 0.0000 C.ar 1 <1> 0.0000 12 C 6.1310 -2.6810 0.0000 C.ar 1 <1> 0.0000 13 C 5.3380 -2.0060 0.0000 C.ar 1 <1> 0.0000 14 N 4.3570 -2.2280 0.0000 N.pl3 1 <1> 0.0000 15 C 3.8760 -1.3440 0.0000 C.2 1 <1> 0.0000 16 C 4.5950 -0.6410 0.0000 C.2 1 <1> 0.0000 17 C 4.0950 0.2250 0.0000 C.3 1 <1> 0.0000 18 C 4.2690 1.2100 0.0000 C.3 1 <1> 0.0000 19 C 3.4030 1.7100 0.0000 C.3 1 <1> 0.0000 20 O 2.5370 1.2100 0.0000 O.3 1 <1> 0.0000 21 C 5.5350 -0.9830 0.0000 C.ar 1 <1> 0.0000 22 N 5.0350 1.8530 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 22 am 4 3 4 1 5 3 7 1 6 4 5 1 7 4 6 1 8 7 8 1 9 7 9 1 10 9 10 ar 11 9 21 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 1 16 13 21 ar 17 14 15 1 18 15 16 2 19 16 17 1 20 16 21 1 21 17 18 1 22 18 19 1 23 18 22 1 24 19 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 1,4-dihydroxy-6-naphthoate 15 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 -2.0000 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 -1.0000 0.0000 C.ar 1 <1> 0.0000 3 C 2.0000 -0.5000 0.0000 C.ar 1 <1> 0.0000 4 C 2.0000 0.5000 0.0000 C.ar 1 <1> 0.0000 5 C 2.8660 1.0000 0.0000 C.ar 1 <1> 0.0000 6 C 3.7320 0.5000 0.0000 C.ar 1 <1> 0.0000 7 C 4.6260 1.0350 0.0000 C.ar 1 <1> 0.0000 8 C 5.5320 0.5210 0.0000 C.ar 1 <1> 0.0000 9 C 5.5320 -0.5210 0.0000 C.ar 1 <1> 0.0000 10 C 6.3960 -1.0240 0.0000 C.2 1 <1> 0.0000 11 O 6.3920 -2.0240 0.0000 O.2 1 <1> 0.0000 12 O 7.2640 -0.5280 0.0000 O.3 1 <1> 0.0000 13 C 4.6260 -1.0350 0.0000 C.ar 1 <1> 0.0000 14 O 2.8660 2.0000 0.0000 O.3 1 <1> 0.0000 15 C 3.7320 -0.5000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 15 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 14 1 8 6 7 ar 9 6 15 ar 10 7 8 ar 11 8 9 ar 12 9 10 1 13 9 13 ar 14 10 11 2 15 10 12 1 16 13 15 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Erbstatin 13 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 -0.6900 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -1.1900 0.0000 C.ar 1 <1> 0.0000 3 C 3.4030 -2.1900 0.0000 C.ar 1 <1> 0.0000 4 C 4.2690 -2.6900 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 -2.1900 0.0000 C.ar 1 <1> 0.0000 6 C 5.1350 -1.1900 0.0000 C.ar 1 <1> 0.0000 7 O 6.0010 -2.6900 0.0000 O.3 1 <1> 0.0000 8 C 4.2690 -0.6900 0.0000 C.ar 1 <1> 0.0000 9 C 4.2690 0.3100 0.0000 C.2 1 <1> 0.0000 10 C 5.1350 0.8100 0.0000 C.2 1 <1> 0.0000 11 N 5.1350 1.8100 0.0000 N.am 1 <1> 0.0000 12 C 6.0010 2.3100 0.0000 C.2 1 <1> 0.0000 13 O 6.0010 3.3100 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 8 ar 9 8 9 1 10 9 10 2 11 10 11 1 12 11 12 am 13 12 13 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Diaminobenzoic acid 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 -0.1550 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 0.3450 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 -0.1550 0.0000 C.ar 1 <1> 0.0000 4 C 4.2690 -1.1550 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 -1.6550 0.0000 C.ar 1 <1> 0.0000 6 C 6.0010 -1.1550 0.0000 C.ar 1 <1> 0.0000 7 C 6.0010 -0.1550 0.0000 C.ar 1 <1> 0.0000 8 N 6.8670 0.3450 0.0000 N.pl3 1 <1> 0.0000 9 C 5.1350 0.3450 0.0000 C.ar 1 <1> 0.0000 10 N 5.1350 1.3450 0.0000 N.pl3 1 <1> 0.0000 11 O 3.4030 1.3450 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 11 2 4 3 4 ar 5 3 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 7 9 ar 11 9 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 4-Aminoanthranilic acid 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.1550 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 0.6550 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 0.1550 0.0000 C.ar 1 <1> 0.0000 4 C 4.2690 -0.8450 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 -1.3450 0.0000 C.ar 1 <1> 0.0000 6 C 6.0010 -0.8450 0.0000 C.ar 1 <1> 0.0000 7 C 6.0010 0.1550 0.0000 C.ar 1 <1> 0.0000 8 N 6.8670 -1.3450 0.0000 N.pl3 1 <1> 0.0000 9 C 5.1350 0.6550 0.0000 C.ar 1 <1> 0.0000 10 N 5.1350 1.6550 0.0000 N.pl3 1 <1> 0.0000 11 O 3.4030 1.6550 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 11 2 4 3 4 ar 5 3 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 10 7 9 ar 11 9 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CID11572453 19 20 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.5470 3.6130 0.0000 O.3 1 <1> 0.0000 2 C 5.6810 3.1130 0.0000 C.3 1 <1> 0.0000 3 C 5.4730 4.0910 0.0000 C.2 1 <1> 0.0000 4 C 4.5220 4.4000 0.0000 C.2 1 <1> 0.0000 5 C 6.1810 2.2470 0.0000 C.2 1 <1> 0.0000 6 C 5.5120 1.5040 0.0000 C.2 1 <1> 0.0000 7 C 4.5980 1.9100 0.0000 C.2 1 <1> 0.0000 8 N 3.7320 1.4100 0.0000 N.pl3 1 <1> 0.0000 9 C 3.7320 0.4100 0.0000 C.3 1 <1> 0.0000 10 C 2.8660 -0.0900 0.0000 C.3 1 <1> 0.0000 11 C 2.8660 -1.0900 0.0000 C.ar 1 <1> 0.0000 12 C 2.0000 -1.5900 0.0000 C.ar 1 <1> 0.0000 13 C 2.0000 -2.5900 0.0000 C.ar 1 <1> 0.0000 14 C 2.8660 -3.0900 0.0000 C.ar 1 <1> 0.0000 15 C 3.7320 -2.5900 0.0000 C.ar 1 <1> 0.0000 16 O 2.8660 -4.0900 0.0000 O.3 1 <1> 0.0000 17 C 3.7320 -1.5900 0.0000 C.ar 1 <1> 0.0000 18 O 7.1750 2.1420 0.0000 O.2 1 <1> 0.0000 19 C 4.7030 2.9050 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 19 1 5 3 4 2 6 5 6 1 7 5 18 2 8 6 7 2 9 7 8 1 10 7 19 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 ar 15 11 17 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 14 16 1 20 15 17 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Amyclenomycin 14 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 -3.5000 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 -2.5000 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 -2.0000 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 -1.0000 0.0000 C.3 1 <1> 0.0000 5 C 4.5980 -0.5000 0.0000 C.3 1 <1> 0.0000 6 C 4.5980 0.5000 0.0000 C.3 1 <1> 0.0000 7 C 5.4640 1.0000 0.0000 C.2 1 <1> 0.0000 8 C 5.4640 2.0000 0.0000 C.2 1 <1> 0.0000 9 C 4.5980 2.5000 0.0000 C.3 1 <1> 0.0000 10 C 3.7320 2.0000 0.0000 C.2 1 <1> 0.0000 11 N 4.5980 3.5000 0.0000 N.3 1 <1> 0.0000 12 C 3.7320 1.0000 0.0000 C.2 1 <1> 0.0000 13 N 4.5980 -2.5000 0.0000 N.3 1 <1> 0.0000 14 O 2.0000 -2.0000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 14 2 4 3 4 1 5 3 13 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 12 1 10 7 8 2 11 8 9 1 12 9 10 1 13 9 11 1 14 10 12 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 4-Methyl-3-hydroxyanthranilic acid 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.8670 0.3450 0.0000 O.3 1 <1> 0.0000 2 C 6.0010 -0.1550 0.0000 C.ar 1 <1> 0.0000 3 C 5.1350 0.3450 0.0000 C.ar 1 <1> 0.0000 4 C 4.2690 -0.1550 0.0000 C.ar 1 <1> 0.0000 5 C 3.4030 0.3450 0.0000 C.2 1 <1> 0.0000 6 O 3.4030 1.3450 0.0000 O.2 1 <1> 0.0000 7 O 2.5370 -0.1550 0.0000 O.3 1 <1> 0.0000 8 C 4.2690 -1.1550 0.0000 C.ar 1 <1> 0.0000 9 C 5.1350 -1.6550 0.0000 C.ar 1 <1> 0.0000 10 N 5.1350 1.3450 0.0000 N.pl3 1 <1> 0.0000 11 C 6.0010 -1.1550 0.0000 C.ar 1 <1> 0.0000 12 C 6.8670 -1.6550 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 ar 5 3 10 1 6 4 5 1 7 4 8 ar 8 5 6 2 9 5 7 1 10 8 9 ar 11 9 11 ar 12 11 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Oxopropaline D 20 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.3030 0.4260 0.0000 O.3 1 <1> 0.0000 2 C 7.6260 1.1620 0.0000 C.3 1 <1> 0.0000 3 C 7.9240 2.1160 0.0000 C.3 1 <1> 0.0000 4 O 8.8990 2.3360 0.0000 O.3 1 <1> 0.0000 5 C 6.6500 0.9430 0.0000 C.2 1 <1> 0.0000 6 C 6.3520 -0.0120 0.0000 C.ar 1 <1> 0.0000 7 C 5.3360 -0.2440 0.0000 C.ar 1 <1> 0.0000 8 C 5.0270 -1.1950 0.0000 C.ar 1 <1> 0.0000 9 C 5.7120 -1.9800 0.0000 C.ar 1 <1> 0.0000 10 C 5.3920 -2.9270 0.0000 C.3 1 <1> 0.0000 11 C 6.7330 -1.7710 0.0000 C.ar 1 <1> 0.0000 12 C 4.0270 -1.1950 0.0000 C.ar 1 <1> 0.0000 13 C 3.3420 -1.9800 0.0000 C.ar 1 <1> 0.0000 14 C 2.3220 -1.7710 0.0000 C.ar 1 <1> 0.0000 15 C 2.0000 -0.7810 0.0000 C.ar 1 <1> 0.0000 16 C 2.7030 -0.0120 0.0000 C.ar 1 <1> 0.0000 17 C 3.7180 -0.2440 0.0000 C.ar 1 <1> 0.0000 18 N 4.5270 0.3440 0.0000 N.pl3 1 <1> 0.0000 19 N 7.0550 -0.7810 0.0000 N.ar 1 <1> 0.0000 20 O 5.9720 1.6780 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 3 4 1 5 5 6 1 6 5 20 2 7 6 7 ar 8 6 19 ar 9 7 8 ar 10 7 18 1 11 8 9 ar 12 8 12 1 13 9 10 1 14 9 11 ar 15 11 19 ar 16 12 13 ar 17 12 17 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar 21 16 17 ar 22 17 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE p-Amino-dl-phenylalanine 13 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5980 2.8450 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 2.3450 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 1.3450 0.0000 C.3 1 <1> 0.0000 4 C 2.8660 0.8450 0.0000 C.3 1 <1> 0.0000 5 C 2.8660 -0.1550 0.0000 C.ar 1 <1> 0.0000 6 C 3.7320 -0.6550 0.0000 C.ar 1 <1> 0.0000 7 C 3.7320 -1.6550 0.0000 C.ar 1 <1> 0.0000 8 C 2.8660 -2.1550 0.0000 C.ar 1 <1> 0.0000 9 C 2.0000 -1.6550 0.0000 C.ar 1 <1> 0.0000 10 N 2.8660 -3.1550 0.0000 N.pl3 1 <1> 0.0000 11 C 2.0000 -0.6550 0.0000 C.ar 1 <1> 0.0000 12 N 4.5980 0.8450 0.0000 N.3 1 <1> 0.0000 13 O 2.8660 2.8450 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 13 2 4 3 4 1 5 3 12 1 6 4 5 1 7 5 6 ar 8 5 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 10 1 13 9 11 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 8,12-Dihydroxy-2,4-dodecadienoic acid 16 15 1 0 0 SMALL NO_CHARGES @ATOM 1 O 9.4650 1.0950 0.0000 O.3 1 <1> 0.0000 2 C 9.4650 0.0950 0.0000 C.3 1 <1> 0.0000 3 C 8.5990 -0.4050 0.0000 C.3 1 <1> 0.0000 4 C 7.7330 0.0950 0.0000 C.3 1 <1> 0.0000 5 C 6.8670 -0.4050 0.0000 C.2 1 <1> 0.0000 6 C 6.0010 0.0950 0.0000 C.2 1 <1> 0.0000 7 C 5.1350 -0.4050 0.0000 C.2 1 <1> 0.0000 8 C 4.2690 0.0950 0.0000 C.2 1 <1> 0.0000 9 C 3.4030 -0.4050 0.0000 C.2 1 <1> 0.0000 10 O 3.4030 -1.4050 0.0000 O.2 1 <1> 0.0000 11 O 2.5370 0.0950 0.0000 O.3 1 <1> 0.0000 12 C 10.3310 -0.4050 0.0000 C.3 1 <1> 0.0000 13 C 11.1970 0.0950 0.0000 C.3 1 <1> 0.0000 14 C 12.0630 -0.4050 0.0000 C.3 1 <1> 0.0000 15 C 12.9290 0.0950 0.0000 C.3 1 <1> 0.0000 16 O 13.7950 -0.4050 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 12 1 4 3 4 1 5 4 5 1 6 5 6 2 7 6 7 1 8 7 8 2 9 8 9 1 10 9 10 2 11 9 11 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE nchembio.418-comp2 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 1.0000 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 0.5000 0.0000 C.ar 1 <1> 0.0000 3 C 3.4030 -0.5000 0.0000 C.ar 1 <1> 0.0000 4 C 4.2690 -1.0000 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 -0.5000 0.0000 C.ar 1 <1> 0.0000 6 C 6.0010 -1.0000 0.0000 C.2 1 <1> 0.0000 7 N 6.0010 -2.0000 0.0000 N.am 1 <1> 0.0000 8 O 6.8670 -0.5000 0.0000 O.2 1 <1> 0.0000 9 C 5.1350 0.5000 0.0000 C.ar 1 <1> 0.0000 10 C 4.2690 1.0000 0.0000 C.ar 1 <1> 0.0000 11 N 4.2690 2.0000 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 10 ar 4 3 4 ar 5 4 5 ar 6 5 6 1 7 5 9 ar 8 6 7 am 9 6 8 2 10 9 10 ar 11 10 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 3-Amino-4-hydroxybenzoic acid 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 1.0000 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 0.5000 0.0000 C.ar 1 <1> 0.0000 3 C 3.4030 -0.5000 0.0000 C.ar 1 <1> 0.0000 4 C 4.2690 -1.0000 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 -0.5000 0.0000 C.ar 1 <1> 0.0000 6 C 6.0010 -1.0000 0.0000 C.2 1 <1> 0.0000 7 O 6.8670 -0.5000 0.0000 O.2 1 <1> 0.0000 8 O 6.0010 -2.0000 0.0000 O.3 1 <1> 0.0000 9 C 5.1350 0.5000 0.0000 C.ar 1 <1> 0.0000 10 C 4.2690 1.0000 0.0000 C.ar 1 <1> 0.0000 11 N 4.2690 2.0000 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 10 ar 4 3 4 ar 5 4 5 ar 6 5 6 1 7 5 9 ar 8 6 7 2 9 6 8 1 10 9 10 ar 11 10 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 3-Amino-5-hydroxybenzoic acid 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0010 -1.7500 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 -1.2500 0.0000 C.ar 1 <1> 0.0000 3 C 4.2690 -1.7500 0.0000 C.ar 1 <1> 0.0000 4 C 3.4030 -1.2500 0.0000 C.ar 1 <1> 0.0000 5 C 3.4030 -0.2500 0.0000 C.ar 1 <1> 0.0000 6 C 4.2690 0.2500 0.0000 C.ar 1 <1> 0.0000 7 C 4.2690 1.2500 0.0000 C.2 1 <1> 0.0000 8 O 3.4030 1.7500 0.0000 O.2 1 <1> 0.0000 9 O 5.1350 1.7500 0.0000 O.3 1 <1> 0.0000 10 N 2.5370 -1.7500 0.0000 N.pl3 1 <1> 0.0000 11 C 5.1350 -0.2500 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 ar 5 4 5 ar 6 4 10 1 7 5 6 ar 8 6 7 1 9 6 11 ar 10 7 8 2 11 7 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 3-Hydroxyanthranilic acid 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.8670 0.3450 0.0000 O.3 1 <1> 0.0000 2 C 6.0010 -0.1550 0.0000 C.ar 1 <1> 0.0000 3 C 6.0010 -1.1550 0.0000 C.ar 1 <1> 0.0000 4 C 5.1350 -1.6550 0.0000 C.ar 1 <1> 0.0000 5 C 4.2690 -1.1550 0.0000 C.ar 1 <1> 0.0000 6 C 4.2690 -0.1550 0.0000 C.ar 1 <1> 0.0000 7 C 3.4030 0.3450 0.0000 C.2 1 <1> 0.0000 8 O 3.4030 1.3450 0.0000 O.2 1 <1> 0.0000 9 O 2.5370 -0.1550 0.0000 O.3 1 <1> 0.0000 10 C 5.1350 0.3450 0.0000 C.ar 1 <1> 0.0000 11 N 5.1350 1.3450 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 10 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 6 10 ar 9 7 8 2 10 7 9 1 11 10 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 4-Hydroxyphenylglycine 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 2.7500 0.0000 O.3 1 <1> 0.0000 2 C 4.2690 1.7500 0.0000 C.2 1 <1> 0.0000 3 C 3.4030 1.2500 0.0000 C.3 1 <1> 0.0000 4 C 3.4030 0.2500 0.0000 C.ar 1 <1> 0.0000 5 C 2.5370 -0.2500 0.0000 C.ar 1 <1> 0.0000 6 C 2.5370 -1.2500 0.0000 C.ar 1 <1> 0.0000 7 C 3.4030 -1.7500 0.0000 C.ar 1 <1> 0.0000 8 C 4.2690 -1.2500 0.0000 C.ar 1 <1> 0.0000 9 O 3.4030 -2.7500 0.0000 O.3 1 <1> 0.0000 10 C 4.2690 -0.2500 0.0000 C.ar 1 <1> 0.0000 11 N 2.5370 1.7500 0.0000 N.3 1 <1> 0.0000 12 O 5.1350 1.2500 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 12 2 4 3 4 1 5 3 11 1 6 4 5 ar 7 4 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 9 1 12 8 10 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Orsellic acid 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.5950 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 0.0950 0.0000 C.ar 1 <1> 0.0000 3 C 3.4030 -0.9050 0.0000 C.ar 1 <1> 0.0000 4 C 4.2690 -1.4050 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 -0.9050 0.0000 C.ar 1 <1> 0.0000 6 C 5.1350 0.0950 0.0000 C.ar 1 <1> 0.0000 7 C 6.0010 0.5950 0.0000 C.3 1 <1> 0.0000 8 O 4.2690 -2.4050 0.0000 O.3 1 <1> 0.0000 9 C 4.2690 0.5950 0.0000 C.ar 1 <1> 0.0000 10 C 4.2690 1.5950 0.0000 C.2 1 <1> 0.0000 11 O 3.4030 2.0950 0.0000 O.2 1 <1> 0.0000 12 O 5.1350 2.0950 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 9 ar 4 3 4 ar 5 4 5 ar 6 4 8 1 7 5 6 ar 8 6 7 1 9 6 9 ar 10 9 10 1 11 10 11 2 12 10 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE L-tyrosine 13 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5980 2.8450 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 2.3450 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 1.3450 0.0000 C.3 1 <1> 0.0000 4 C 2.8660 0.8450 0.0000 C.3 1 <1> 0.0000 5 C 2.8660 -0.1550 0.0000 C.ar 1 <1> 0.0000 6 C 2.0000 -0.6550 0.0000 C.ar 1 <1> 0.0000 7 C 2.0000 -1.6550 0.0000 C.ar 1 <1> 0.0000 8 C 2.8660 -2.1550 0.0000 C.ar 1 <1> 0.0000 9 C 3.7320 -1.6550 0.0000 C.ar 1 <1> 0.0000 10 O 2.8660 -3.1550 0.0000 O.3 1 <1> 0.0000 11 C 3.7320 -0.6550 0.0000 C.ar 1 <1> 0.0000 12 N 4.5980 0.8450 0.0000 N.3 1 <1> 0.0000 13 O 2.8660 2.8450 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 13 2 4 3 4 1 5 3 12 1 6 4 5 1 7 5 6 ar 8 5 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 10 1 13 9 11 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE protocatechuic acid 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 -1.4050 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -0.9050 0.0000 C.ar 1 <1> 0.0000 3 C 4.2690 -1.4050 0.0000 C.ar 1 <1> 0.0000 4 C 5.1350 -0.9050 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 0.0950 0.0000 C.ar 1 <1> 0.0000 6 C 4.2690 0.5950 0.0000 C.ar 1 <1> 0.0000 7 C 4.2690 1.5950 0.0000 C.2 1 <1> 0.0000 8 O 3.4030 2.0950 0.0000 O.2 1 <1> 0.0000 9 O 5.1350 2.0950 0.0000 O.3 1 <1> 0.0000 10 O 4.2690 -2.4050 0.0000 O.3 1 <1> 0.0000 11 C 3.4030 0.0950 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 ar 5 3 10 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 6 11 ar 10 7 8 2 11 7 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2,3-Dihydroxybenzoic acid 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 1.3450 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 0.3450 0.0000 C.ar 1 <1> 0.0000 3 C 6.0010 -0.1550 0.0000 C.ar 1 <1> 0.0000 4 C 6.0010 -1.1550 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 -1.6550 0.0000 C.ar 1 <1> 0.0000 6 C 4.2690 -1.1550 0.0000 C.ar 1 <1> 0.0000 7 O 6.8670 0.3450 0.0000 O.3 1 <1> 0.0000 8 C 4.2690 -0.1550 0.0000 C.ar 1 <1> 0.0000 9 C 3.4030 0.3450 0.0000 C.2 1 <1> 0.0000 10 O 3.4030 1.3450 0.0000 O.2 1 <1> 0.0000 11 O 2.5370 -0.1550 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 5 6 ar 8 6 8 ar 9 8 9 1 10 9 10 2 11 9 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE gentisic acid 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.2500 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -0.2500 0.0000 C.ar 1 <1> 0.0000 3 C 3.4030 -1.2500 0.0000 C.ar 1 <1> 0.0000 4 C 4.2690 -1.7500 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 -1.2500 0.0000 C.ar 1 <1> 0.0000 6 C 5.1350 -0.2500 0.0000 C.ar 1 <1> 0.0000 7 O 6.0010 -1.7500 0.0000 O.3 1 <1> 0.0000 8 C 4.2690 0.2500 0.0000 C.ar 1 <1> 0.0000 9 C 4.2690 1.2500 0.0000 C.2 1 <1> 0.0000 10 O 3.4030 1.7500 0.0000 O.2 1 <1> 0.0000 11 O 5.1350 1.7500 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 8 ar 9 8 9 1 10 9 10 2 11 9 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Homogentisic acid 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 -0.0950 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -0.5950 0.0000 C.ar 1 <1> 0.0000 3 C 3.4030 -1.5950 0.0000 C.ar 1 <1> 0.0000 4 C 4.2690 -2.0950 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 -1.5950 0.0000 C.ar 1 <1> 0.0000 6 C 5.1350 -0.5950 0.0000 C.ar 1 <1> 0.0000 7 O 6.0010 -2.0950 0.0000 O.3 1 <1> 0.0000 8 C 4.2690 -0.0950 0.0000 C.ar 1 <1> 0.0000 9 C 4.2690 0.9050 0.0000 C.3 1 <1> 0.0000 10 C 5.1350 1.4050 0.0000 C.2 1 <1> 0.0000 11 O 6.0010 0.9050 0.0000 O.2 1 <1> 0.0000 12 O 5.1350 2.4050 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 8 ar 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Bmy 28438 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1910 0.0000 0.0000 O.3 1 <1> 0.0000 2 C 4.1910 0.0000 0.0000 C.2 1 <1> 0.0000 3 C 3.7570 0.9010 0.0000 C.2 1 <1> 0.0000 4 C 2.7820 1.1240 0.0000 C.2 1 <1> 0.0000 5 C 2.0000 0.5000 0.0000 C.2 1 <1> 0.0000 6 C 2.0000 -0.5000 0.0000 C.2 1 <1> 0.0000 7 C 2.7820 -1.1240 0.0000 C.2 1 <1> 0.0000 8 O 2.5590 -2.0980 0.0000 O.2 1 <1> 0.0000 9 O 4.3800 1.6830 0.0000 O.3 1 <1> 0.0000 10 C 3.7570 -0.9010 0.0000 C.2 1 <1> 0.0000 11 O 4.3800 -1.6830 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 10 2 4 3 4 2 5 3 9 1 6 4 5 1 7 5 6 2 8 6 7 1 9 7 8 2 10 7 10 1 11 10 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE L-2,4-diaminobutyrate 8 7 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 0.6550 0.0000 O.3 1 <1> 0.0000 2 C 4.2690 1.1550 0.0000 C.2 1 <1> 0.0000 3 C 3.4030 0.6550 0.0000 C.3 1 <1> 0.0000 4 C 3.4030 -0.3450 0.0000 C.3 1 <1> 0.0000 5 C 2.5370 -0.8450 0.0000 C.3 1 <1> 0.0000 6 N 2.5370 -1.8450 0.0000 N.3 1 <1> 0.0000 7 N 2.5370 1.1550 0.0000 N.3 1 <1> 0.0000 8 O 4.2690 2.1550 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 8 2 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2,3-Diaminobutyric acid 8 7 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 -0.0950 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 0.4050 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 -0.0950 0.0000 C.3 1 <1> 0.0000 4 C 5.1350 0.4050 0.0000 C.3 1 <1> 0.0000 5 C 5.1350 1.4050 0.0000 C.3 1 <1> 0.0000 6 N 6.0010 -0.0950 0.0000 N.3 1 <1> 0.0000 7 N 4.2690 -1.0950 0.0000 N.3 1 <1> 0.0000 8 O 3.4030 1.4050 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 8 2 4 3 4 1 5 3 7 1 6 4 5 1 7 4 6 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE L-histidine 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.0060 0.4480 0.0000 O.3 1 <1> 0.0000 2 C 6.2630 -0.2220 0.0000 C.2 1 <1> 0.0000 3 C 5.3120 0.0870 0.0000 C.3 1 <1> 0.0000 4 C 4.5690 -0.5820 0.0000 C.3 1 <1> 0.0000 5 C 3.6180 -0.2730 0.0000 C.2 1 <1> 0.0000 6 C 3.3090 0.6780 0.0000 C.2 1 <1> 0.0000 7 N 2.3090 0.6780 0.0000 N.2 1 <1> 0.0000 8 C 2.0000 -0.2730 0.0000 C.2 1 <1> 0.0000 9 N 2.8090 -0.8600 0.0000 N.pl3 1 <1> 0.0000 10 N 5.1040 1.0660 0.0000 N.3 1 <1> 0.0000 11 O 6.4710 -1.2000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 11 2 4 3 4 1 5 3 10 1 6 4 5 1 7 5 6 2 8 5 9 1 9 6 7 1 10 7 8 2 11 8 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE L-cysteine 7 6 1 0 0 SMALL NO_CHARGES @ATOM 1 S 2.5370 -1.1900 0.0000 S.3 1 <1> 0.0000 2 C 3.4030 -0.6900 0.0000 C.3 1 <1> 0.0000 3 C 3.4030 0.3100 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 0.8100 0.0000 C.2 1 <1> 0.0000 5 O 4.2690 1.8100 0.0000 O.2 1 <1> 0.0000 6 O 5.1350 0.3100 0.0000 O.3 1 <1> 0.0000 7 N 2.5370 0.8100 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 7 1 5 4 5 2 6 4 6 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE guanine 11 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 1.8100 0.0000 O.2 1 <1> 0.0000 2 C 4.2690 0.8100 0.0000 C.2 1 <1> 0.0000 3 C 5.1350 0.3100 0.0000 C.2 1 <1> 0.0000 4 C 5.1350 -0.6900 0.0000 C.2 1 <1> 0.0000 5 N 6.0810 -0.9950 0.0000 N.2 1 <1> 0.0000 6 C 6.6650 -0.1900 0.0000 C.2 1 <1> 0.0000 7 N 4.2690 -1.1900 0.0000 N.pl3 1 <1> 0.0000 8 C 3.4030 -0.6900 0.0000 C.2 1 <1> 0.0000 9 N 2.5370 -1.1900 0.0000 N.pl3 1 <1> 0.0000 10 N 6.0810 0.6150 0.0000 N.pl3 1 <1> 0.0000 11 N 3.4030 0.3100 0.0000 N.2 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 11 1 4 3 4 2 5 3 10 1 6 4 5 1 7 4 7 1 8 5 6 2 9 6 10 1 10 7 8 1 11 8 9 1 12 8 11 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 4-Chlorothreonine 9 8 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 6.0010 1.6550 0.0000 Cl 1 <1> 0.0000 2 C 5.1350 1.1550 0.0000 C.3 1 <1> 0.0000 3 C 5.1350 0.1550 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 -0.3450 0.0000 C.3 1 <1> 0.0000 5 C 3.4030 0.1550 0.0000 C.2 1 <1> 0.0000 6 O 3.4030 1.1550 0.0000 O.2 1 <1> 0.0000 7 O 2.5370 -0.3450 0.0000 O.3 1 <1> 0.0000 8 N 4.2690 -1.3450 0.0000 N.3 1 <1> 0.0000 9 O 6.0010 -0.3450 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 9 1 5 4 5 1 6 4 8 1 7 5 6 2 8 5 7 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE L-threonine 8 7 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0010 -0.0950 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 0.4050 0.0000 C.3 1 <1> 0.0000 3 C 5.1350 1.4050 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 -0.0950 0.0000 C.3 1 <1> 0.0000 5 C 3.4030 0.4050 0.0000 C.2 1 <1> 0.0000 6 O 3.4030 1.4050 0.0000 O.2 1 <1> 0.0000 7 O 2.5370 -0.0950 0.0000 O.3 1 <1> 0.0000 8 N 4.2690 -1.0950 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 4 8 1 6 5 6 2 7 5 7 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 4-Fluorothreonine 9 8 1 0 0 SMALL NO_CHARGES @ATOM 1 F 6.0010 1.6550 0.0000 F 1 <1> 0.0000 2 C 5.1350 1.1550 0.0000 C.3 1 <1> 0.0000 3 C 5.1350 0.1550 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 -0.3450 0.0000 C.3 1 <1> 0.0000 5 C 3.4030 0.1550 0.0000 C.2 1 <1> 0.0000 6 O 3.4030 1.1550 0.0000 O.2 1 <1> 0.0000 7 O 2.5370 -0.3450 0.0000 O.3 1 <1> 0.0000 8 N 4.2690 -1.3450 0.0000 N.3 1 <1> 0.0000 9 O 6.0010 -0.3450 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 9 1 5 4 5 1 6 4 8 1 7 5 6 2 8 5 7 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 3-Amino-2,3,6-trideoxy-L-lyxo-hexose 10 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 1.8450 0.0000 O.3 1 <1> 0.0000 2 O 6.0010 0.8450 0.0000 O.3 1 <1> 0.0000 3 O 2.5370 -2.1550 0.0000 O.2 1 <1> 0.0000 4 N 2.5370 0.8450 0.0000 N.3 1 <1> 0.0000 5 C 4.2690 0.8450 0.0000 C.3 1 <1> 0.0000 6 C 3.4030 0.3450 0.0000 C.3 1 <1> 0.0000 7 C 5.1350 0.3450 0.0000 C.3 1 <1> 0.0000 8 C 3.4030 -0.6550 0.0000 C.3 1 <1> 0.0000 9 C 5.1350 -0.6550 0.0000 C.3 1 <1> 0.0000 10 C 2.5370 -1.1550 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 5 1 2 2 7 1 3 3 10 2 4 4 6 1 5 5 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-Hydroxyethanephosphonic acid 7 6 1 0 0 SMALL NO_CHARGES @ATOM 1 P 3.4030 -0.2680 0.0000 P.3 1 <1> 0.0000 2 C 4.2690 0.2320 0.0000 C.3 1 <1> 0.0000 3 C 5.1350 -0.2680 0.0000 C.3 1 <1> 0.0000 4 O 6.0010 0.2320 0.0000 O.3 1 <1> 0.0000 5 O 3.9030 -1.1340 0.0000 O.2 1 <1> 0.0000 6 O 2.9030 0.5980 0.0000 O.3 1 <1> 0.0000 7 O 2.5370 -0.7680 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 5 2 3 1 6 1 4 1 7 1 5 2 3 1 6 3 4 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE trans-4-Hydroxy-L-proline 9 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.1810 -1.5240 0.0000 O.3 1 <1> 0.0000 2 C 5.5930 -0.7150 0.0000 C.3 1 <1> 0.0000 3 C 5.9020 0.2360 0.0000 C.3 1 <1> 0.0000 4 N 5.0930 0.8240 0.0000 N.3 1 <1> 0.0000 5 C 4.2840 0.2360 0.0000 C.3 1 <1> 0.0000 6 C 3.3330 0.5460 0.0000 C.2 1 <1> 0.0000 7 O 3.1250 1.5240 0.0000 O.2 1 <1> 0.0000 8 O 2.5900 -0.1240 0.0000 O.3 1 <1> 0.0000 9 C 4.5930 -0.7150 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 9 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 9 1 8 6 7 2 9 6 8 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE (Hydroxymethyl)phosphonic acid 6 5 1 0 0 SMALL NO_CHARGES @ATOM 1 P 3.4030 -0.2680 0.0000 P.3 1 <1> 0.0000 2 C 4.2690 0.2320 0.0000 C.3 1 <1> 0.0000 3 O 5.1350 -0.2680 0.0000 O.3 1 <1> 0.0000 4 O 3.9030 -1.1340 0.0000 O.2 1 <1> 0.0000 5 O 2.9030 0.5980 0.0000 O.3 1 <1> 0.0000 6 O 2.5370 -0.7680 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 4 2 3 1 5 1 4 1 6 1 5 2 3 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE beta-Ethynylserine 9 8 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 1.2500 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 0.2500 0.0000 C.3 1 <1> 0.0000 3 C 6.0010 -0.2500 0.0000 C.1 1 <1> 0.0000 4 C 6.8670 -0.7500 0.0000 C.1 1 <1> 0.0000 5 C 4.2690 -0.2500 0.0000 C.3 1 <1> 0.0000 6 C 3.4030 0.2500 0.0000 C.2 1 <1> 0.0000 7 O 3.4030 1.2500 0.0000 O.2 1 <1> 0.0000 8 O 2.5370 -0.2500 0.0000 O.3 1 <1> 0.0000 9 N 4.2690 -1.2500 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 3 4 3 5 5 6 1 6 5 9 1 7 6 7 2 8 6 8 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Mycarose 11 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.0980 0.4610 0.0000 O.3 1 <1> 0.0000 2 O 5.4640 1.0950 0.0000 O.3 1 <1> 0.0000 3 O 7.1960 0.0950 0.0000 O.3 1 <1> 0.0000 4 O 2.0000 -0.9050 0.0000 O.2 1 <1> 0.0000 5 C 4.5980 -0.4050 0.0000 C.3 1 <1> 0.0000 6 C 5.4640 0.0950 0.0000 C.3 1 <1> 0.0000 7 C 6.3300 -0.4050 0.0000 C.3 1 <1> 0.0000 8 C 3.7320 -0.9050 0.0000 C.3 1 <1> 0.0000 9 C 5.0980 -1.2710 0.0000 C.3 1 <1> 0.0000 10 C 6.3300 -1.4050 0.0000 C.3 1 <1> 0.0000 11 C 2.8660 -0.4050 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 5 1 2 2 6 1 3 3 7 1 4 4 11 2 5 5 6 1 6 5 8 1 7 5 9 1 8 6 7 1 9 7 10 1 10 8 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE D-olivose 10 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7320 1.3450 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 0.8450 0.0000 C.3 1 <1> 0.0000 3 C 2.8660 -0.1550 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 -0.6550 0.0000 C.3 1 <1> 0.0000 5 C 4.5980 -0.1550 0.0000 C.3 1 <1> 0.0000 6 O 5.4640 -0.6550 0.0000 O.3 1 <1> 0.0000 7 O 3.7320 -1.6550 0.0000 O.3 1 <1> 0.0000 8 O 2.0000 1.3450 0.0000 O.3 1 <1> 0.0000 9 C 4.5980 0.8450 0.0000 C.3 1 <1> 0.0000 10 C 5.4640 1.3450 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 8 1 5 3 4 1 6 4 5 1 7 4 7 1 8 5 6 1 9 5 9 1 10 9 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 3-Deoxypentulose 9 8 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 -0.5950 0.0000 O.3 1 <1> 0.0000 2 C 4.2690 0.4050 0.0000 C.3 1 <1> 0.0000 3 C 3.4030 0.9050 0.0000 C.3 1 <1> 0.0000 4 O 2.5370 0.4050 0.0000 O.3 1 <1> 0.0000 5 C 5.1350 0.9050 0.0000 C.3 1 <1> 0.0000 6 C 6.0010 0.4050 0.0000 C.2 1 <1> 0.0000 7 C 6.8670 0.9050 0.0000 C.3 1 <1> 0.0000 8 O 7.7330 0.4050 0.0000 O.3 1 <1> 0.0000 9 O 6.0010 -0.5950 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 3 4 1 5 5 6 1 6 6 7 1 7 6 9 2 8 7 8 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CHEBI:28354 9 8 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5980 1.2500 0.0000 O.3 1 <1> 0.0000 2 C 4.5980 0.2500 0.0000 C.3 1 <1> 0.0000 3 C 5.4640 -0.2500 0.0000 C.3 1 <1> 0.0000 4 O 6.3300 0.2500 0.0000 O.3 1 <1> 0.0000 5 C 3.7320 -0.2500 0.0000 C.3 1 <1> 0.0000 6 C 2.8660 0.2500 0.0000 C.2 1 <1> 0.0000 7 C 2.0000 -0.2500 0.0000 C.3 1 <1> 0.0000 8 O 2.8660 1.2500 0.0000 O.2 1 <1> 0.0000 9 O 3.7320 -1.2500 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 3 4 1 5 5 6 1 6 5 9 1 7 6 7 1 8 6 8 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Pentenomycin I 10 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.6330 0.4660 0.0000 O.3 1 <1> 0.0000 2 C 4.2210 -0.3430 0.0000 C.3 1 <1> 0.0000 3 C 4.8090 0.4660 0.0000 C.3 1 <1> 0.0000 4 O 4.4020 1.3800 0.0000 O.3 1 <1> 0.0000 5 C 5.0300 -0.9300 0.0000 C.2 1 <1> 0.0000 6 C 4.7210 -1.8820 0.0000 C.2 1 <1> 0.0000 7 C 3.7210 -1.8820 0.0000 C.2 1 <1> 0.0000 8 O 5.9810 -0.6210 0.0000 O.2 1 <1> 0.0000 9 C 3.4120 -0.9300 0.0000 C.3 1 <1> 0.0000 10 O 2.4610 -0.6210 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 9 1 5 3 4 1 6 5 6 1 7 5 8 2 8 6 7 2 9 7 9 1 10 9 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Neocarazostatin B 26 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 10.3680 -1.6390 0.0000 O.3 1 <1> 0.0000 2 C 11.3470 -1.4350 0.0000 C.3 1 <1> 0.0000 3 C 9.7010 -0.8930 0.0000 C.ar 1 <1> 0.0000 4 C 8.6810 -1.1020 0.0000 C.ar 1 <1> 0.0000 5 C 7.9960 -0.3170 0.0000 C.ar 1 <1> 0.0000 6 C 6.9960 -0.3170 0.0000 C.ar 1 <1> 0.0000 7 C 6.3110 -1.1020 0.0000 C.ar 1 <1> 0.0000 8 C 5.2900 -0.8930 0.0000 C.ar 1 <1> 0.0000 9 C 4.6240 -1.6390 0.0000 C.3 1 <1> 0.0000 10 C 3.6450 -1.4350 0.0000 C.2 1 <1> 0.0000 11 C 2.9790 -2.1800 0.0000 C.2 1 <1> 0.0000 12 C 3.2920 -3.1300 0.0000 C.3 1 <1> 0.0000 13 C 2.0000 -1.9760 0.0000 C.3 1 <1> 0.0000 14 C 4.9680 0.0970 0.0000 C.ar 1 <1> 0.0000 15 C 5.6720 0.8660 0.0000 C.ar 1 <1> 0.0000 16 C 6.6870 0.6340 0.0000 C.ar 1 <1> 0.0000 17 N 7.4960 1.2220 0.0000 N.pl3 1 <1> 0.0000 18 C 8.3050 0.6340 0.0000 C.ar 1 <1> 0.0000 19 C 9.3200 0.8660 0.0000 C.ar 1 <1> 0.0000 20 C 9.6180 1.8210 0.0000 C.3 1 <1> 0.0000 21 C 10.5940 2.0400 0.0000 C.3 1 <1> 0.0000 22 C 11.2720 1.3040 0.0000 C.3 1 <1> 0.0000 23 O 10.8920 2.9940 0.0000 O.3 1 <1> 0.0000 24 O 8.3610 -2.0490 0.0000 O.3 1 <1> 0.0000 25 C 10.0230 0.0970 0.0000 C.ar 1 <1> 0.0000 26 C 11.0010 0.3090 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 ar 4 3 25 ar 5 4 5 ar 6 4 24 1 7 5 6 1 8 5 18 ar 9 6 7 ar 10 6 16 ar 11 7 8 ar 12 8 9 1 13 8 14 ar 14 9 10 1 15 10 11 2 16 11 12 1 17 11 13 1 18 14 15 ar 19 15 16 ar 20 16 17 1 21 17 18 1 22 18 19 ar 23 19 20 1 24 19 25 ar 25 20 21 1 26 21 22 1 27 21 23 1 28 25 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 38358410 27 31 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.7370 2.0460 0.0000 O.3 1 <1> 0.0000 2 C 7.8690 1.5500 0.0000 C.3 1 <1> 0.0000 3 C 7.8600 0.4650 0.0000 C.3 1 <1> 0.0000 4 C 6.9130 -0.0630 0.0000 C.3 1 <1> 0.0000 5 C 5.9860 0.5010 0.0000 C.3 1 <1> 0.0000 6 C 5.9780 -0.4990 0.0000 C.3 1 <1> 0.0000 7 C 5.0760 -0.0060 0.0000 C.ar 1 <1> 0.0000 8 C 5.0760 -1.0060 0.0000 C.ar 1 <1> 0.0000 9 C 4.2100 -1.5060 0.0000 C.ar 1 <1> 0.0000 10 C 4.0000 -2.4780 0.0000 C.ar 1 <1> 0.0000 11 C 4.6210 -3.3060 0.0000 C.ar 1 <1> 0.0000 12 C 4.2070 -4.2550 0.0000 C.ar 1 <1> 0.0000 13 C 3.1770 -4.3620 0.0000 C.ar 1 <1> 0.0000 14 C 2.5750 -3.5200 0.0000 C.ar 1 <1> 0.0000 15 C 3.0120 -2.5810 0.0000 C.ar 1 <1> 0.0000 16 N 2.6070 -1.6730 0.0000 N.pl3 1 <1> 0.0000 17 C 3.3440 -1.0060 0.0000 C.ar 1 <1> 0.0000 18 C 3.3440 -0.0060 0.0000 C.ar 1 <1> 0.0000 19 C 4.2100 0.4940 0.0000 C.ar 1 <1> 0.0000 20 C 4.1940 1.5360 0.0000 C.3 1 <1> 0.0000 21 C 5.0920 2.0640 0.0000 C.3 1 <1> 0.0000 22 C 5.9940 1.5430 0.0000 C.3 1 <1> 0.0000 23 C 6.9290 2.0920 0.0000 C.3 1 <1> 0.0000 24 C 7.4260 2.9600 0.0000 C.2 1 <1> 0.0000 25 O 8.4260 2.9640 0.0000 O.2 1 <1> 0.0000 26 O 6.9220 3.8240 0.0000 O.3 1 <1> 0.0000 27 C 6.4260 2.9560 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 23 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 1 8 5 22 1 9 7 8 ar 10 7 19 ar 11 8 9 ar 12 9 10 1 13 9 17 ar 14 10 11 ar 15 10 15 ar 16 11 12 ar 17 12 13 ar 18 13 14 ar 19 14 15 ar 20 15 16 1 21 16 17 1 22 17 18 ar 23 18 19 ar 24 19 20 1 25 20 21 1 26 21 22 1 27 22 23 1 28 23 24 1 29 23 27 1 30 24 25 2 31 24 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Oridamycin A 27 31 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.7370 2.0460 0.0000 O.3 1 <1> 0.0000 2 C 7.8690 1.5500 0.0000 C.3 1 <1> 0.0000 3 C 7.8600 0.4650 0.0000 C.3 1 <1> 0.0000 4 C 6.9130 -0.0630 0.0000 C.3 1 <1> 0.0000 5 C 5.9860 0.5010 0.0000 C.3 1 <1> 0.0000 6 C 5.9780 -0.4990 0.0000 C.3 1 <1> 0.0000 7 C 5.0760 -0.0060 0.0000 C.ar 1 <1> 0.0000 8 C 5.0760 -1.0060 0.0000 C.ar 1 <1> 0.0000 9 C 4.2100 -1.5060 0.0000 C.ar 1 <1> 0.0000 10 C 4.0000 -2.4780 0.0000 C.ar 1 <1> 0.0000 11 C 4.6210 -3.3060 0.0000 C.ar 1 <1> 0.0000 12 C 4.2070 -4.2550 0.0000 C.ar 1 <1> 0.0000 13 C 3.1770 -4.3620 0.0000 C.ar 1 <1> 0.0000 14 C 2.5750 -3.5200 0.0000 C.ar 1 <1> 0.0000 15 C 3.0120 -2.5810 0.0000 C.ar 1 <1> 0.0000 16 N 2.6070 -1.6730 0.0000 N.pl3 1 <1> 0.0000 17 C 3.3440 -1.0060 0.0000 C.ar 1 <1> 0.0000 18 C 3.3440 -0.0060 0.0000 C.ar 1 <1> 0.0000 19 C 4.2100 0.4940 0.0000 C.ar 1 <1> 0.0000 20 C 4.1940 1.5360 0.0000 C.3 1 <1> 0.0000 21 C 5.0920 2.0640 0.0000 C.3 1 <1> 0.0000 22 C 5.9940 1.5430 0.0000 C.3 1 <1> 0.0000 23 C 6.9290 2.0920 0.0000 C.3 1 <1> 0.0000 24 C 7.4260 2.9600 0.0000 C.2 1 <1> 0.0000 25 O 8.4260 2.9640 0.0000 O.2 1 <1> 0.0000 26 O 6.9220 3.8240 0.0000 O.3 1 <1> 0.0000 27 C 6.4260 2.9560 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 23 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 7 1 8 5 22 1 9 7 8 ar 10 7 19 ar 11 8 9 ar 12 9 10 1 13 9 17 ar 14 10 11 ar 15 10 15 ar 16 11 12 ar 17 12 13 ar 18 13 14 ar 19 14 15 ar 20 15 16 1 21 16 17 1 22 17 18 ar 23 18 19 ar 24 19 20 1 25 20 21 1 26 21 22 1 27 22 23 1 28 23 24 1 29 23 27 1 30 24 25 2 31 24 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Cyclooctatin 23 25 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.7340 2.3710 0.0000 O.3 1 <1> 0.0000 2 C 6.8110 1.3740 0.0000 C.3 1 <1> 0.0000 3 C 7.6580 0.8540 0.0000 C.3 1 <1> 0.0000 4 C 7.4270 -0.1130 0.0000 C.3 1 <1> 0.0000 5 C 8.0780 -0.8720 0.0000 C.3 1 <1> 0.0000 6 O 9.0610 -0.6880 0.0000 O.3 1 <1> 0.0000 7 C 6.4360 -0.1930 0.0000 C.3 1 <1> 0.0000 8 C 6.0530 -1.1170 0.0000 C.3 1 <1> 0.0000 9 C 5.1300 -1.5000 0.0000 C.3 1 <1> 0.0000 10 C 6.0530 -1.8820 0.0000 C.3 1 <1> 0.0000 11 C 5.0490 -2.4900 0.0000 C.3 1 <1> 0.0000 12 C 4.0820 -2.7220 0.0000 C.3 1 <1> 0.0000 13 C 3.5620 -1.8750 0.0000 C.3 1 <1> 0.0000 14 C 2.5650 -1.7980 0.0000 C.3 1 <1> 0.0000 15 C 2.1330 -0.8960 0.0000 C.3 1 <1> 0.0000 16 C 2.0000 -2.6230 0.0000 C.3 1 <1> 0.0000 17 C 4.2060 -1.1170 0.0000 C.2 1 <1> 0.0000 18 C 3.8230 -0.1930 0.0000 C.2 1 <1> 0.0000 19 C 4.2060 0.7310 0.0000 C.3 1 <1> 0.0000 20 C 5.1300 1.1130 0.0000 C.3 1 <1> 0.0000 21 C 5.5120 2.0370 0.0000 C.3 1 <1> 0.0000 22 O 4.7470 2.0370 0.0000 O.3 1 <1> 0.0000 23 C 6.0530 0.7310 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 23 1 4 3 4 1 5 4 5 1 6 4 7 1 7 5 6 1 8 7 8 1 9 7 23 1 10 8 9 1 11 9 10 1 12 9 11 1 13 9 17 1 14 11 12 1 15 12 13 1 16 13 14 1 17 13 17 1 18 14 15 1 19 14 16 1 20 17 18 2 21 18 19 1 22 19 20 1 23 20 21 1 24 20 22 1 25 20 23 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE resveratrol 17 18 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 -3.5950 0.0000 O.3 1 <1> 0.0000 2 C 4.5980 -3.0950 0.0000 C.ar 1 <1> 0.0000 3 C 3.7320 -3.5950 0.0000 C.ar 1 <1> 0.0000 4 C 2.8660 -3.0950 0.0000 C.ar 1 <1> 0.0000 5 C 2.8660 -2.0950 0.0000 C.ar 1 <1> 0.0000 6 C 3.7320 -1.5950 0.0000 C.ar 1 <1> 0.0000 7 C 3.7320 -0.5950 0.0000 C.2 1 <1> 0.0000 8 C 4.5980 -0.0950 0.0000 C.2 1 <1> 0.0000 9 C 4.5980 0.9050 0.0000 C.ar 1 <1> 0.0000 10 C 3.7320 1.4050 0.0000 C.ar 1 <1> 0.0000 11 C 3.7320 2.4050 0.0000 C.ar 1 <1> 0.0000 12 C 4.5980 2.9050 0.0000 C.ar 1 <1> 0.0000 13 C 5.4640 2.4050 0.0000 C.ar 1 <1> 0.0000 14 O 4.5980 3.9050 0.0000 O.3 1 <1> 0.0000 15 C 5.4640 1.4050 0.0000 C.ar 1 <1> 0.0000 16 O 2.0000 -3.5950 0.0000 O.3 1 <1> 0.0000 17 C 4.5980 -2.0950 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 17 ar 4 3 4 ar 5 4 5 ar 6 4 16 1 7 5 6 ar 8 6 7 1 9 6 17 ar 10 7 8 2 11 8 9 1 12 9 10 ar 13 9 15 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 12 14 1 18 13 15 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-Methyl-L-tryptophan 16 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.2570 1.9620 0.0000 O.3 1 <1> 0.0000 2 C 6.2780 1.7550 0.0000 C.2 1 <1> 0.0000 3 C 5.9670 0.8050 0.0000 C.3 1 <1> 0.0000 4 C 4.9890 0.5980 0.0000 C.3 1 <1> 0.0000 5 C 4.6780 -0.3520 0.0000 C.2 1 <1> 0.0000 6 C 5.2620 -1.1570 0.0000 C.2 1 <1> 0.0000 7 C 6.2620 -1.1570 0.0000 C.3 1 <1> 0.0000 8 N 4.6780 -1.9620 0.0000 N.pl3 1 <1> 0.0000 9 C 3.7320 -1.6570 0.0000 C.ar 1 <1> 0.0000 10 C 2.8660 -2.1570 0.0000 C.ar 1 <1> 0.0000 11 C 2.0000 -1.6570 0.0000 C.ar 1 <1> 0.0000 12 C 2.0000 -0.6570 0.0000 C.ar 1 <1> 0.0000 13 C 2.8660 -0.1570 0.0000 C.ar 1 <1> 0.0000 14 C 3.7320 -0.6570 0.0000 C.ar 1 <1> 0.0000 15 N 6.6350 0.0600 0.0000 N.3 1 <1> 0.0000 16 O 5.6100 2.5000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 16 2 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 2 8 5 14 1 9 6 7 1 10 6 8 1 11 8 9 1 12 9 10 ar 13 9 14 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE N-acetylserotonin 16 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 -0.3370 0.0000 O.3 1 <1> 0.0000 2 O 9.3270 1.0370 0.0000 O.2 1 <1> 0.0000 3 N 6.0810 -2.1420 0.0000 N.pl3 1 <1> 0.0000 4 N 7.6810 1.5750 0.0000 N.am 1 <1> 0.0000 5 C 6.0810 -0.5330 0.0000 C.2 1 <1> 0.0000 6 C 6.3920 0.4180 0.0000 C.3 1 <1> 0.0000 7 C 5.1350 -0.8370 0.0000 C.ar 1 <1> 0.0000 8 C 5.1350 -1.8370 0.0000 C.ar 1 <1> 0.0000 9 C 7.3700 0.6240 0.0000 C.3 1 <1> 0.0000 10 C 6.6650 -1.3370 0.0000 C.2 1 <1> 0.0000 11 C 4.2690 -0.3370 0.0000 C.ar 1 <1> 0.0000 12 C 4.2690 -2.3370 0.0000 C.ar 1 <1> 0.0000 13 C 3.4030 -0.8370 0.0000 C.ar 1 <1> 0.0000 14 C 3.4030 -1.8370 0.0000 C.ar 1 <1> 0.0000 15 C 8.6600 1.7810 0.0000 C.2 1 <1> 0.0000 16 C 8.9700 2.7310 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 13 1 2 2 15 2 3 3 8 1 4 3 10 1 5 4 9 1 6 4 15 am 7 5 6 1 8 5 7 1 9 5 10 2 10 6 9 1 11 7 8 ar 12 7 11 ar 13 8 12 ar 14 11 13 ar 15 12 14 ar 16 13 14 ar 17 15 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE L-tryptophan 15 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.2570 1.9620 0.0000 O.3 1 <1> 0.0000 2 C 6.2780 1.7550 0.0000 C.2 1 <1> 0.0000 3 C 5.9670 0.8050 0.0000 C.3 1 <1> 0.0000 4 C 4.9890 0.5980 0.0000 C.3 1 <1> 0.0000 5 C 4.6780 -0.3520 0.0000 C.2 1 <1> 0.0000 6 C 5.2620 -1.1570 0.0000 C.2 1 <1> 0.0000 7 N 4.6780 -1.9620 0.0000 N.pl3 1 <1> 0.0000 8 C 3.7320 -1.6570 0.0000 C.ar 1 <1> 0.0000 9 C 2.8660 -2.1570 0.0000 C.ar 1 <1> 0.0000 10 C 2.0000 -1.6570 0.0000 C.ar 1 <1> 0.0000 11 C 2.0000 -0.6570 0.0000 C.ar 1 <1> 0.0000 12 C 2.8660 -0.1570 0.0000 C.ar 1 <1> 0.0000 13 C 3.7320 -0.6570 0.0000 C.ar 1 <1> 0.0000 14 N 6.6350 0.0600 0.0000 N.3 1 <1> 0.0000 15 O 5.6100 2.5000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 15 2 4 3 4 1 5 3 14 1 6 4 5 1 7 5 6 2 8 5 13 1 9 6 7 1 10 7 8 1 11 8 9 ar 12 8 13 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE glycerol 6 5 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 -0.5950 0.0000 O.3 1 <1> 0.0000 2 C 4.2690 0.4050 0.0000 C.3 1 <1> 0.0000 3 C 3.4030 0.9050 0.0000 C.3 1 <1> 0.0000 4 O 2.5370 0.4050 0.0000 O.3 1 <1> 0.0000 5 C 5.1350 0.9050 0.0000 C.3 1 <1> 0.0000 6 O 6.0010 0.4050 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 3 4 1 5 5 6 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NONAME 21 22 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 6.6240 2.5450 0.0000 Cl 1 <1> 0.0000 2 CL 7.7120 0.6610 0.0000 Cl 1 <1> 0.0000 3 CL 2.5370 -3.0710 0.0000 Cl 1 <1> 0.0000 4 CL 6.0010 -3.0710 0.0000 Cl 1 <1> 0.0000 5 O 3.4030 0.4290 0.0000 O.3 1 <1> 0.0000 6 O 2.5370 -1.0710 0.0000 O.3 1 <1> 0.0000 7 O 4.7040 3.0710 0.0000 O.2 1 <1> 0.0000 8 O 3.5450 1.7840 0.0000 O.2 1 <1> 0.0000 9 N 6.0490 0.0220 0.0000 N.pl3 1 <1> 0.0000 10 N 4.4960 2.0930 0.0000 N.pl3 1 <1> 0.0000 11 C 4.2690 -0.0710 0.0000 C.3 1 <1> 0.0000 12 C 5.1350 0.4290 0.0000 C.2 1 <1> 0.0000 13 C 4.2690 -1.0710 0.0000 C.ar 1 <1> 0.0000 14 C 5.2400 1.4240 0.0000 C.2 1 <1> 0.0000 15 C 6.2180 1.6320 0.0000 C.2 1 <1> 0.0000 16 C 3.4030 -1.5710 0.0000 C.ar 1 <1> 0.0000 17 C 6.7180 0.7660 0.0000 C.2 1 <1> 0.0000 18 C 5.1350 -1.5710 0.0000 C.ar 1 <1> 0.0000 19 C 3.4030 -2.5710 0.0000 C.ar 1 <1> 0.0000 20 C 5.1350 -2.5710 0.0000 C.ar 1 <1> 0.0000 21 C 4.2690 -3.0710 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 15 1 2 2 17 1 3 3 19 1 4 4 20 1 5 5 11 1 6 6 16 1 7 7 10 2 8 8 10 2 9 9 12 1 10 9 17 1 11 10 14 1 12 11 12 1 13 11 13 1 14 12 14 2 15 13 16 ar 16 13 18 ar 17 14 15 1 18 15 17 2 19 16 19 ar 20 18 20 ar 21 19 21 ar 22 20 21 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Staurosporine aglycone 24 29 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3330 -1.7550 0.0000 O.2 1 <1> 0.0000 2 C 6.0220 -0.8050 0.0000 C.2 1 <1> 0.0000 3 C 5.0760 -0.5000 0.0000 C.ar 1 <1> 0.0000 4 C 4.2100 -1.0000 0.0000 C.ar 1 <1> 0.0000 5 C 4.0000 -1.9720 0.0000 C.ar 1 <1> 0.0000 6 C 4.6210 -2.8010 0.0000 C.ar 1 <1> 0.0000 7 C 4.2070 -3.7490 0.0000 C.ar 1 <1> 0.0000 8 C 3.1770 -3.8570 0.0000 C.ar 1 <1> 0.0000 9 C 2.5750 -3.0140 0.0000 C.ar 1 <1> 0.0000 10 C 3.0120 -2.0750 0.0000 C.ar 1 <1> 0.0000 11 N 2.6070 -1.1670 0.0000 N.pl3 1 <1> 0.0000 12 C 3.3440 -0.5000 0.0000 C.ar 1 <1> 0.0000 13 C 3.3440 0.5000 0.0000 C.ar 1 <1> 0.0000 14 C 4.2100 1.0000 0.0000 C.ar 1 <1> 0.0000 15 C 4.0000 1.9720 0.0000 C.ar 1 <1> 0.0000 16 C 4.6210 2.8010 0.0000 C.ar 1 <1> 0.0000 17 C 4.2070 3.7490 0.0000 C.ar 1 <1> 0.0000 18 C 3.1770 3.8570 0.0000 C.ar 1 <1> 0.0000 19 C 2.5750 3.0140 0.0000 C.ar 1 <1> 0.0000 20 C 3.0120 2.0750 0.0000 C.ar 1 <1> 0.0000 21 N 2.6070 1.1670 0.0000 N.pl3 1 <1> 0.0000 22 C 5.0760 0.5000 0.0000 C.ar 1 <1> 0.0000 23 C 6.0220 0.8050 0.0000 C.3 1 <1> 0.0000 24 N 6.6060 0.0000 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 24 am 4 3 4 ar 5 3 22 ar 6 4 5 1 7 4 12 ar 8 5 6 ar 9 5 10 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 1 15 11 12 1 16 12 13 ar 17 13 14 ar 18 13 21 1 19 14 15 1 20 14 22 ar 21 15 16 ar 22 15 20 ar 23 16 17 ar 24 17 18 ar 25 18 19 ar 26 19 20 ar 27 20 21 1 28 22 23 1 29 23 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Lactoquinomycin B 34 39 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7700 -2.6700 0.0000 O.3 1 <1> 0.0000 2 C 3.7700 -1.6700 0.0000 C.3 1 <1> 0.0000 3 C 3.7700 -0.6700 0.0000 C.2 1 <1> 0.0000 4 C 4.6360 -0.1700 0.0000 C.ar 1 <1> 0.0000 5 C 4.6200 0.8720 0.0000 C.ar 1 <1> 0.0000 6 C 5.5180 1.3990 0.0000 C.ar 1 <1> 0.0000 7 C 6.4200 0.8780 0.0000 C.ar 1 <1> 0.0000 8 C 6.4120 -0.1630 0.0000 C.ar 1 <1> 0.0000 9 C 5.5140 2.3990 0.0000 C.3 1 <1> 0.0000 10 C 4.6460 2.8960 0.0000 C.3 1 <1> 0.0000 11 C 4.6420 3.8960 0.0000 C.3 1 <1> 0.0000 12 C 5.5070 4.3990 0.0000 C.3 1 <1> 0.0000 13 C 6.3750 3.9030 0.0000 C.3 1 <1> 0.0000 14 C 7.2390 4.4060 0.0000 C.3 1 <1> 0.0000 15 O 5.5030 5.3990 0.0000 O.3 1 <1> 0.0000 16 N 3.7750 4.3930 0.0000 N.3 1 <1> 0.0000 17 C 2.9100 3.8890 0.0000 C.3 1 <1> 0.0000 18 C 3.7710 5.3930 0.0000 C.3 1 <1> 0.0000 19 O 6.3780 2.9030 0.0000 O.3 1 <1> 0.0000 20 O 3.7480 1.3620 0.0000 O.3 1 <1> 0.0000 21 C 5.5020 -0.6700 0.0000 C.ar 1 <1> 0.0000 22 C 5.5020 -1.6700 0.0000 C.2 1 <1> 0.0000 23 O 6.3680 -2.1700 0.0000 O.2 1 <1> 0.0000 24 O 2.9040 -0.1700 0.0000 O.2 1 <1> 0.0000 25 C 2.8600 -2.1770 0.0000 C.3 1 <1> 0.0000 26 C 2.0000 -1.6670 0.0000 C.3 1 <1> 0.0000 27 O 2.8520 -3.2180 0.0000 O.3 1 <1> 0.0000 28 C 3.7540 -3.7390 0.0000 C.3 1 <1> 0.0000 29 C 3.9800 -4.7500 0.0000 C.3 1 <1> 0.0000 30 C 5.0110 -4.8490 0.0000 C.2 1 <1> 0.0000 31 O 5.5170 -5.7110 0.0000 O.2 1 <1> 0.0000 32 O 5.4250 -3.9000 0.0000 O.3 1 <1> 0.0000 33 C 4.6520 -3.2120 0.0000 C.3 1 <1> 0.0000 34 C 4.6360 -2.1700 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 34 1 3 2 3 1 4 2 25 1 5 2 34 1 6 3 4 1 7 3 24 2 8 4 5 ar 9 4 21 ar 10 5 6 ar 11 5 20 1 12 6 7 ar 13 6 9 1 14 7 8 ar 15 8 21 ar 16 9 10 1 17 9 19 1 18 10 11 1 19 11 12 1 20 11 16 1 21 12 13 1 22 12 15 1 23 13 14 1 24 13 19 1 25 16 17 1 26 16 18 1 27 21 22 1 28 22 23 2 29 22 34 1 30 25 26 1 31 25 27 1 32 27 28 1 33 28 29 1 34 28 33 1 35 29 30 1 36 30 31 2 37 30 32 1 38 32 33 1 39 33 34 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Naphthyridinomycin 31 36 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.8660 2.6170 0.0000 O.3 1 <1> 0.0000 2 C 8.4500 1.8130 0.0000 C.3 1 <1> 0.0000 3 C 7.8660 1.0080 0.0000 C.3 1 <1> 0.0000 4 N 6.9200 1.3130 0.0000 N.3 1 <1> 0.0000 5 C 6.0540 0.8130 0.0000 C.3 1 <1> 0.0000 6 C 6.0700 -0.2290 0.0000 C.2 1 <1> 0.0000 7 C 7.0220 -0.7500 0.0000 C.2 1 <1> 0.0000 8 C 7.0390 -1.8340 0.0000 C.2 1 <1> 0.0000 9 C 6.1040 -2.3840 0.0000 C.2 1 <1> 0.0000 10 C 5.1640 -1.8420 0.0000 C.2 1 <1> 0.0000 11 O 4.2960 -2.3380 0.0000 O.2 1 <1> 0.0000 12 O 6.1070 -3.3840 0.0000 O.3 1 <1> 0.0000 13 C 5.2430 -3.8880 0.0000 C.3 1 <1> 0.0000 14 O 7.9110 -2.3240 0.0000 O.3 1 <1> 0.0000 15 C 7.9220 -3.3240 0.0000 C.3 1 <1> 0.0000 16 O 7.8780 -0.2330 0.0000 O.2 1 <1> 0.0000 17 C 5.1720 -0.7570 0.0000 C.2 1 <1> 0.0000 18 C 4.2700 -0.2360 0.0000 C.3 1 <1> 0.0000 19 C 3.4020 -0.7320 0.0000 C.3 1 <1> 0.0000 20 O 2.5380 -0.2290 0.0000 O.3 1 <1> 0.0000 21 N 4.2780 0.8060 0.0000 N.3 1 <1> 0.0000 22 C 3.6780 2.5140 0.0000 C.3 1 <1> 0.0000 23 C 4.8560 3.8880 0.0000 C.3 1 <1> 0.0000 24 C 5.8450 3.7840 0.0000 C.3 1 <1> 0.0000 25 C 6.0540 2.8130 0.0000 C.3 1 <1> 0.0000 26 C 5.1880 2.3130 0.0000 C.3 1 <1> 0.0000 27 N 4.4510 2.9800 0.0000 N.3 1 <1> 0.0000 28 C 3.5010 3.2900 0.0000 C.3 1 <1> 0.0000 29 O 2.6950 2.6980 0.0000 O.3 1 <1> 0.0000 30 C 5.1880 1.3130 0.0000 C.3 1 <1> 0.0000 31 C 6.9200 2.3130 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 31 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 31 1 7 5 6 1 8 5 30 1 9 6 7 1 10 6 17 2 11 7 8 1 12 7 16 2 13 8 9 2 14 8 14 1 15 9 10 1 16 9 12 1 17 10 11 2 18 10 17 1 19 12 13 1 20 14 15 1 21 17 18 1 22 18 19 1 23 18 21 1 24 19 20 1 25 21 22 1 26 21 30 1 27 22 23 1 28 22 29 1 29 23 24 1 30 23 27 1 31 24 25 1 32 25 26 1 33 25 31 1 34 26 27 1 35 26 30 1 36 27 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Menoxymycin A 34 38 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8490 1.0450 0.0000 O.3 1 <1> 0.0000 2 C 2.8600 2.0450 0.0000 C.3 1 <1> 0.0000 3 C 2.0000 2.5550 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 2.5350 0.0000 C.3 1 <1> 0.0000 5 C 4.5920 2.0250 0.0000 C.3 1 <1> 0.0000 6 C 4.5810 1.0250 0.0000 C.3 1 <1> 0.0000 7 N 5.4640 2.5140 0.0000 N.4 1 <1> 0.0000 8 C 5.9540 1.6430 0.0000 C.3 1 <1> 0.0000 9 C 4.9740 3.3860 0.0000 C.3 1 <1> 0.0000 10 O 6.3360 3.0040 0.0000 O.2 1 <1> 0.0000 11 O 3.7440 3.5340 0.0000 O.3 1 <1> 0.0000 12 C 3.7090 0.5350 0.0000 C.3 1 <1> 0.0000 13 C 3.6970 -0.4650 0.0000 C.ar 1 <1> 0.0000 14 C 2.7910 -0.9790 0.0000 C.ar 1 <1> 0.0000 15 C 2.7910 -2.0210 0.0000 C.ar 1 <1> 0.0000 16 C 3.6970 -2.5350 0.0000 C.ar 1 <1> 0.0000 17 C 4.5910 -2.0000 0.0000 C.ar 1 <1> 0.0000 18 C 5.4570 -2.5000 0.0000 C.2 1 <1> 0.0000 19 C 6.3230 -2.0000 0.0000 C.2 1 <1> 0.0000 20 C 7.2170 -2.5350 0.0000 C.3 1 <1> 0.0000 21 C 7.2060 -3.5340 0.0000 C.3 1 <1> 0.0000 22 O 8.1230 -2.0210 0.0000 O.3 1 <1> 0.0000 23 C 8.1230 -0.9790 0.0000 C.3 1 <1> 0.0000 24 C 8.8860 -0.2780 0.0000 C.3 1 <1> 0.0000 25 C 8.4560 0.6640 0.0000 C.2 1 <1> 0.0000 26 O 8.9500 1.5340 0.0000 O.2 1 <1> 0.0000 27 O 7.4270 0.5490 0.0000 O.3 1 <1> 0.0000 28 C 7.2170 -0.4650 0.0000 C.3 1 <1> 0.0000 29 C 6.3230 -1.0000 0.0000 C.2 1 <1> 0.0000 30 C 5.4570 -0.5000 0.0000 C.2 1 <1> 0.0000 31 O 5.4570 0.5000 0.0000 O.2 1 <1> 0.0000 32 O 5.4570 -3.5000 0.0000 O.2 1 <1> 0.0000 33 O 3.7090 -3.5340 0.0000 O.3 1 <1> 0.0000 34 C 4.5910 -1.0000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 11 1 7 5 6 1 8 5 7 1 9 6 12 1 10 7 8 1 11 7 9 1 12 7 10 2 13 12 13 1 14 13 14 ar 15 13 34 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 33 1 20 17 18 1 21 17 34 ar 22 18 19 1 23 18 32 2 24 19 20 1 25 19 29 2 26 20 21 1 27 20 22 1 28 22 23 1 29 23 24 1 30 23 28 1 31 24 25 1 32 25 26 2 33 25 27 1 34 27 28 1 35 28 29 1 36 29 30 1 37 30 31 2 38 30 34 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Lactoquinomycin 33 37 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2620 -0.0290 0.0000 O.3 1 <1> 0.0000 2 C 3.3980 -0.5320 0.0000 C.3 1 <1> 0.0000 3 C 2.5300 -0.0360 0.0000 C.3 1 <1> 0.0000 4 C 3.4020 -1.5320 0.0000 C.3 1 <1> 0.0000 5 C 4.2700 -2.0290 0.0000 C.3 1 <1> 0.0000 6 C 5.1340 -1.5260 0.0000 C.3 1 <1> 0.0000 7 N 4.2740 -3.0290 0.0000 N.3 1 <1> 0.0000 8 C 5.1420 -3.5260 0.0000 C.3 1 <1> 0.0000 9 C 3.4100 -3.5320 0.0000 C.3 1 <1> 0.0000 10 O 2.5380 -2.0360 0.0000 O.3 1 <1> 0.0000 11 C 5.1300 -0.5260 0.0000 C.3 1 <1> 0.0000 12 C 5.9940 -0.0220 0.0000 C.ar 1 <1> 0.0000 13 C 5.9940 1.0190 0.0000 C.ar 1 <1> 0.0000 14 C 6.9010 1.5330 0.0000 C.ar 1 <1> 0.0000 15 C 7.7940 0.9980 0.0000 C.ar 1 <1> 0.0000 16 C 8.6600 1.4980 0.0000 C.2 1 <1> 0.0000 17 C 9.5270 0.9980 0.0000 C.2 1 <1> 0.0000 18 C 9.5270 -0.0020 0.0000 C.2 1 <1> 0.0000 19 C 8.6600 -0.5010 0.0000 C.2 1 <1> 0.0000 20 O 8.6600 -1.5020 0.0000 O.2 1 <1> 0.0000 21 C 10.4200 -0.5360 0.0000 C.3 1 <1> 0.0000 22 C 10.4090 -1.5360 0.0000 C.3 1 <1> 0.0000 23 O 11.3270 -0.0220 0.0000 O.3 1 <1> 0.0000 24 C 11.3270 1.0190 0.0000 C.3 1 <1> 0.0000 25 C 12.0890 1.7200 0.0000 C.3 1 <1> 0.0000 26 C 11.6600 2.6620 0.0000 C.2 1 <1> 0.0000 27 O 12.1530 3.5320 0.0000 O.2 1 <1> 0.0000 28 O 10.6310 2.5470 0.0000 O.3 1 <1> 0.0000 29 C 10.4200 1.5330 0.0000 C.3 1 <1> 0.0000 30 O 8.6600 2.4980 0.0000 O.2 1 <1> 0.0000 31 C 7.7940 -0.0020 0.0000 C.ar 1 <1> 0.0000 32 C 6.9010 -0.5360 0.0000 C.ar 1 <1> 0.0000 33 O 6.9120 -1.5360 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 10 1 7 5 6 1 8 5 7 1 9 6 11 1 10 7 8 1 11 7 9 1 12 11 12 1 13 12 13 ar 14 12 32 ar 15 13 14 ar 16 14 15 ar 17 15 16 1 18 15 31 ar 19 16 17 1 20 16 30 2 21 17 18 2 22 17 29 1 23 18 19 1 24 18 21 1 25 19 20 2 26 19 31 1 27 21 22 1 28 21 23 1 29 23 24 1 30 24 25 1 31 24 29 1 32 25 26 1 33 26 27 2 34 26 28 1 35 28 29 1 36 31 32 ar 37 32 33 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Mitomycin A 25 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.4520 1.0890 0.0000 O.3 1 <1> 0.0000 2 C 8.3660 1.4960 0.0000 C.3 1 <1> 0.0000 3 C 6.6430 1.6770 0.0000 C.3 1 <1> 0.0000 4 C 6.3340 0.7320 0.0000 C.3 1 <1> 0.0000 5 C 6.9200 -0.0780 0.0000 C.3 1 <1> 0.0000 6 O 6.5120 -0.9910 0.0000 O.3 1 <1> 0.0000 7 C 7.0980 -1.8010 0.0000 C.2 1 <1> 0.0000 8 N 6.6900 -2.7140 0.0000 N.am 1 <1> 0.0000 9 O 8.0930 -1.6980 0.0000 O.2 1 <1> 0.0000 10 C 5.3400 0.7330 0.0000 C.2 1 <1> 0.0000 11 C 4.6590 -0.0480 0.0000 C.2 1 <1> 0.0000 12 C 3.6450 0.1590 0.0000 C.2 1 <1> 0.0000 13 C 3.3240 1.1440 0.0000 C.2 1 <1> 0.0000 14 C 2.3460 1.3540 0.0000 C.3 1 <1> 0.0000 15 C 4.0220 1.9080 0.0000 C.2 1 <1> 0.0000 16 O 3.7230 2.8630 0.0000 O.2 1 <1> 0.0000 17 O 2.9790 -0.5870 0.0000 O.3 1 <1> 0.0000 18 C 2.0000 -0.3840 0.0000 C.3 1 <1> 0.0000 19 O 4.9800 -0.9950 0.0000 O.2 1 <1> 0.0000 20 C 5.0320 1.6780 0.0000 C.2 1 <1> 0.0000 21 C 7.4520 2.2650 0.0000 C.3 1 <1> 0.0000 22 C 7.1430 3.2160 0.0000 C.3 1 <1> 0.0000 23 C 6.1430 3.2160 0.0000 C.3 1 <1> 0.0000 24 N 8.1220 3.0080 0.0000 N.3 1 <1> 0.0000 25 N 5.8340 2.2650 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 21 1 5 3 25 1 6 4 5 1 7 4 10 1 8 5 6 1 9 6 7 1 10 7 8 am 11 7 9 2 12 10 11 1 13 10 20 2 14 11 12 1 15 11 19 2 16 12 13 2 17 12 17 1 18 13 14 1 19 13 15 1 20 15 16 2 21 15 20 1 22 17 18 1 23 20 25 1 24 21 22 1 25 21 24 1 26 22 23 1 27 22 24 1 28 23 25 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NSC75986 25 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.4520 1.0890 0.0000 O.3 1 <1> 0.0000 2 C 8.3660 1.4960 0.0000 C.3 1 <1> 0.0000 3 C 6.6430 1.6770 0.0000 C.3 1 <1> 0.0000 4 C 6.3340 0.7320 0.0000 C.3 1 <1> 0.0000 5 C 6.9200 -0.0780 0.0000 C.3 1 <1> 0.0000 6 O 6.5120 -0.9910 0.0000 O.3 1 <1> 0.0000 7 C 7.0980 -1.8010 0.0000 C.2 1 <1> 0.0000 8 N 6.6900 -2.7140 0.0000 N.am 1 <1> 0.0000 9 O 8.0930 -1.6980 0.0000 O.2 1 <1> 0.0000 10 C 5.3400 0.7330 0.0000 C.2 1 <1> 0.0000 11 C 4.6590 -0.0480 0.0000 C.2 1 <1> 0.0000 12 C 3.6450 0.1590 0.0000 C.2 1 <1> 0.0000 13 C 3.3240 1.1440 0.0000 C.2 1 <1> 0.0000 14 C 2.3460 1.3540 0.0000 C.3 1 <1> 0.0000 15 C 4.0220 1.9080 0.0000 C.2 1 <1> 0.0000 16 O 3.7230 2.8630 0.0000 O.2 1 <1> 0.0000 17 O 2.9790 -0.5870 0.0000 O.3 1 <1> 0.0000 18 C 2.0000 -0.3840 0.0000 C.3 1 <1> 0.0000 19 O 4.9800 -0.9950 0.0000 O.2 1 <1> 0.0000 20 C 5.0320 1.6780 0.0000 C.2 1 <1> 0.0000 21 C 7.4520 2.2650 0.0000 C.3 1 <1> 0.0000 22 C 7.1430 3.2160 0.0000 C.3 1 <1> 0.0000 23 C 6.1430 3.2160 0.0000 C.3 1 <1> 0.0000 24 N 8.1220 3.0080 0.0000 N.3 1 <1> 0.0000 25 N 5.8340 2.2650 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 21 1 5 3 25 1 6 4 5 1 7 4 10 1 8 5 6 1 9 6 7 1 10 7 8 am 11 7 9 2 12 10 11 1 13 10 20 2 14 11 12 1 15 11 19 2 16 12 13 2 17 12 17 1 18 13 14 1 19 13 15 1 20 15 16 2 21 15 20 1 22 17 18 1 23 20 25 1 24 21 22 1 25 21 24 1 26 22 23 1 27 22 24 1 28 23 25 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Porfiromycin 25 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.1060 1.0380 0.0000 O.3 1 <1> 0.0000 2 C 8.0200 1.4450 0.0000 C.3 1 <1> 0.0000 3 C 6.2970 1.6260 0.0000 C.3 1 <1> 0.0000 4 C 5.9870 0.6820 0.0000 C.3 1 <1> 0.0000 5 C 6.5740 -0.1280 0.0000 C.3 1 <1> 0.0000 6 O 6.1650 -1.0410 0.0000 O.3 1 <1> 0.0000 7 C 6.7520 -1.8510 0.0000 C.2 1 <1> 0.0000 8 N 6.3430 -2.7640 0.0000 N.am 1 <1> 0.0000 9 O 7.7460 -1.7480 0.0000 O.2 1 <1> 0.0000 10 C 4.9930 0.6820 0.0000 C.2 1 <1> 0.0000 11 C 4.3130 -0.0980 0.0000 C.2 1 <1> 0.0000 12 C 3.2980 0.1080 0.0000 C.2 1 <1> 0.0000 13 C 2.9780 1.0930 0.0000 C.2 1 <1> 0.0000 14 C 2.0000 1.3040 0.0000 C.3 1 <1> 0.0000 15 C 3.6760 1.8580 0.0000 C.2 1 <1> 0.0000 16 O 3.3770 2.8120 0.0000 O.2 1 <1> 0.0000 17 N 2.6330 -0.6380 0.0000 N.pl3 1 <1> 0.0000 18 O 4.6340 -1.0450 0.0000 O.2 1 <1> 0.0000 19 C 4.6850 1.6280 0.0000 C.2 1 <1> 0.0000 20 C 7.1060 2.2140 0.0000 C.3 1 <1> 0.0000 21 C 6.7970 3.1650 0.0000 C.3 1 <1> 0.0000 22 C 5.7970 3.1650 0.0000 C.3 1 <1> 0.0000 23 N 7.7760 2.9570 0.0000 N.3 1 <1> 0.0000 24 C 8.7270 3.2660 0.0000 C.3 1 <1> 0.0000 25 N 5.4880 2.2140 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 20 1 5 3 25 1 6 4 5 1 7 4 10 1 8 5 6 1 9 6 7 1 10 7 8 am 11 7 9 2 12 10 11 1 13 10 19 2 14 11 12 1 15 11 18 2 16 12 13 2 17 12 17 1 18 13 14 1 19 13 15 1 20 15 16 2 21 15 19 1 22 19 25 1 23 20 21 1 24 20 23 1 25 21 22 1 26 21 23 1 27 22 25 1 28 23 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE HSDB 3419 25 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.4520 1.0380 0.0000 O.3 1 <1> 0.0000 2 C 6.6430 1.6260 0.0000 C.3 1 <1> 0.0000 3 C 6.3340 0.6820 0.0000 C.3 1 <1> 0.0000 4 C 6.9200 -0.1280 0.0000 C.3 1 <1> 0.0000 5 O 6.5120 -1.0410 0.0000 O.3 1 <1> 0.0000 6 C 7.0980 -1.8510 0.0000 C.2 1 <1> 0.0000 7 N 6.6900 -2.7640 0.0000 N.am 1 <1> 0.0000 8 O 8.0930 -1.7480 0.0000 O.2 1 <1> 0.0000 9 C 5.3400 0.6820 0.0000 C.2 1 <1> 0.0000 10 C 4.6590 -0.0980 0.0000 C.2 1 <1> 0.0000 11 C 3.6450 0.1080 0.0000 C.2 1 <1> 0.0000 12 C 3.3240 1.0930 0.0000 C.2 1 <1> 0.0000 13 C 2.3460 1.3040 0.0000 C.3 1 <1> 0.0000 14 C 4.0220 1.8580 0.0000 C.2 1 <1> 0.0000 15 O 3.7230 2.8120 0.0000 O.2 1 <1> 0.0000 16 O 2.9790 -0.6380 0.0000 O.3 1 <1> 0.0000 17 C 2.0000 -0.4350 0.0000 C.3 1 <1> 0.0000 18 O 4.9800 -1.0450 0.0000 O.2 1 <1> 0.0000 19 C 5.0320 1.6280 0.0000 C.2 1 <1> 0.0000 20 C 7.4520 2.2140 0.0000 C.3 1 <1> 0.0000 21 C 7.1430 3.1650 0.0000 C.3 1 <1> 0.0000 22 C 6.1430 3.1650 0.0000 C.3 1 <1> 0.0000 23 N 8.1220 2.9570 0.0000 N.3 1 <1> 0.0000 24 C 9.0730 3.2660 0.0000 C.3 1 <1> 0.0000 25 N 5.8340 2.2140 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 20 1 4 2 25 1 5 3 4 1 6 3 9 1 7 4 5 1 8 5 6 1 9 6 7 am 10 6 8 2 11 9 10 1 12 9 19 2 13 10 11 1 14 10 18 2 15 11 12 2 16 11 16 1 17 12 13 1 18 12 14 1 19 14 15 2 20 14 19 1 21 16 17 1 22 19 25 1 23 20 21 1 24 20 23 1 25 21 22 1 26 21 23 1 27 22 25 1 28 23 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Kapurimycin A1 36 40 1 0 0 SMALL NO_CHARGES @ATOM 1 O 9.2660 -2.7170 0.0000 O.3 1 <1> 0.0000 2 C 9.7760 -3.5780 0.0000 C.3 1 <1> 0.0000 3 C 10.6480 -4.0680 0.0000 C.3 1 <1> 0.0000 4 C 11.5080 -3.5580 0.0000 C.3 1 <1> 0.0000 5 C 12.3800 -4.0480 0.0000 C.3 1 <1> 0.0000 6 C 8.7760 -3.5890 0.0000 C.3 1 <1> 0.0000 7 C 8.7880 -4.5890 0.0000 C.3 1 <1> 0.0000 8 C 7.9040 -3.0990 0.0000 C.2 1 <1> 0.0000 9 C 6.9690 -3.6490 0.0000 C.2 1 <1> 0.0000 10 C 6.0290 -3.1060 0.0000 C.2 1 <1> 0.0000 11 C 6.0380 -2.0220 0.0000 C.ar 1 <1> 0.0000 12 C 5.1360 -1.5010 0.0000 C.ar 1 <1> 0.0000 13 C 4.2680 -1.9970 0.0000 C.3 1 <1> 0.0000 14 C 3.4040 -1.4940 0.0000 C.2 1 <1> 0.0000 15 O 3.4080 -0.4940 0.0000 O.2 1 <1> 0.0000 16 O 2.5360 -1.9910 0.0000 O.3 1 <1> 0.0000 17 C 5.1440 -0.4590 0.0000 C.ar 1 <1> 0.0000 18 C 6.0540 0.0480 0.0000 C.ar 1 <1> 0.0000 19 C 6.0540 1.0480 0.0000 C.ar 1 <1> 0.0000 20 C 6.9200 1.5480 0.0000 C.ar 1 <1> 0.0000 21 C 6.9040 2.5890 0.0000 C.3 1 <1> 0.0000 22 C 7.8020 3.1170 0.0000 C.3 1 <1> 0.0000 23 C 8.7040 2.5960 0.0000 C.3 1 <1> 0.0000 24 C 8.6960 1.5550 0.0000 C.2 1 <1> 0.0000 25 O 9.5560 1.0450 0.0000 O.2 1 <1> 0.0000 26 O 6.0320 3.0790 0.0000 O.3 1 <1> 0.0000 27 C 6.0200 4.0790 0.0000 C.2 1 <1> 0.0000 28 C 5.1490 4.5690 0.0000 C.3 1 <1> 0.0000 29 O 6.8810 4.5890 0.0000 O.2 1 <1> 0.0000 30 C 7.7860 1.0480 0.0000 C.ar 1 <1> 0.0000 31 C 7.7860 0.0480 0.0000 C.ar 1 <1> 0.0000 32 O 8.6520 -0.4520 0.0000 O.3 1 <1> 0.0000 33 C 6.9200 -0.4520 0.0000 C.ar 1 <1> 0.0000 34 C 6.9360 -1.4940 0.0000 C.ar 1 <1> 0.0000 35 O 5.1620 -3.6030 0.0000 O.2 1 <1> 0.0000 36 O 7.8880 -2.0140 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 6 1 5 3 4 1 6 4 5 1 7 6 7 1 8 6 8 1 9 8 9 2 10 8 36 1 11 9 10 1 12 10 11 1 13 10 35 2 14 11 12 ar 15 11 34 ar 16 12 13 1 17 12 17 ar 18 13 14 1 19 14 15 2 20 14 16 1 21 17 18 ar 22 18 19 ar 23 18 33 ar 24 19 20 ar 25 20 21 1 26 20 30 ar 27 21 22 1 28 21 26 1 29 22 23 1 30 23 24 1 31 24 25 2 32 24 30 1 33 26 27 1 34 27 28 1 35 27 29 2 36 30 31 ar 37 31 32 1 38 31 33 ar 39 33 34 ar 40 34 36 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Kapurimycin A3 36 40 1 0 0 SMALL NO_CHARGES @ATOM 1 O 9.2660 -2.6680 0.0000 O.3 1 <1> 0.0000 2 C 9.7760 -3.5280 0.0000 C.3 1 <1> 0.0000 3 C 10.6480 -4.0180 0.0000 C.2 1 <1> 0.0000 4 C 11.5080 -3.5080 0.0000 C.2 1 <1> 0.0000 5 C 11.4960 -2.5080 0.0000 C.3 1 <1> 0.0000 6 C 8.7760 -3.5400 0.0000 C.3 1 <1> 0.0000 7 C 8.7880 -4.5400 0.0000 C.3 1 <1> 0.0000 8 C 7.9040 -3.0500 0.0000 C.2 1 <1> 0.0000 9 C 6.9690 -3.6000 0.0000 C.2 1 <1> 0.0000 10 C 6.0290 -3.0570 0.0000 C.2 1 <1> 0.0000 11 C 6.0380 -1.9720 0.0000 C.ar 1 <1> 0.0000 12 C 5.1360 -1.4520 0.0000 C.ar 1 <1> 0.0000 13 C 4.2680 -1.9480 0.0000 C.3 1 <1> 0.0000 14 C 3.4040 -1.4450 0.0000 C.2 1 <1> 0.0000 15 O 3.4080 -0.4450 0.0000 O.2 1 <1> 0.0000 16 O 2.5360 -1.9420 0.0000 O.3 1 <1> 0.0000 17 C 5.1440 -0.4100 0.0000 C.ar 1 <1> 0.0000 18 C 6.0540 0.0970 0.0000 C.ar 1 <1> 0.0000 19 C 6.0540 1.0970 0.0000 C.ar 1 <1> 0.0000 20 C 6.9200 1.5970 0.0000 C.ar 1 <1> 0.0000 21 C 7.7860 1.0970 0.0000 C.ar 1 <1> 0.0000 22 C 8.6960 1.6040 0.0000 C.2 1 <1> 0.0000 23 C 8.7040 2.6450 0.0000 C.3 1 <1> 0.0000 24 C 7.8020 3.1660 0.0000 C.3 1 <1> 0.0000 25 O 9.5560 1.0940 0.0000 O.2 1 <1> 0.0000 26 C 7.7860 0.0970 0.0000 C.ar 1 <1> 0.0000 27 O 8.6520 -0.4030 0.0000 O.3 1 <1> 0.0000 28 C 6.9040 2.6380 0.0000 C.3 1 <1> 0.0000 29 O 6.0320 3.1280 0.0000 O.3 1 <1> 0.0000 30 C 6.0200 4.1280 0.0000 C.2 1 <1> 0.0000 31 C 5.1490 4.6180 0.0000 C.3 1 <1> 0.0000 32 O 6.8810 4.6380 0.0000 O.2 1 <1> 0.0000 33 C 6.9200 -0.4030 0.0000 C.ar 1 <1> 0.0000 34 C 6.9360 -1.4450 0.0000 C.ar 1 <1> 0.0000 35 O 5.1620 -3.5540 0.0000 O.2 1 <1> 0.0000 36 O 7.8880 -1.9650 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 6 1 5 3 4 2 6 4 5 1 7 6 7 1 8 6 8 1 9 8 9 2 10 8 36 1 11 9 10 1 12 10 11 1 13 10 35 2 14 11 12 ar 15 11 34 ar 16 12 13 1 17 12 17 ar 18 13 14 1 19 14 15 2 20 14 16 1 21 17 18 ar 22 18 19 ar 23 18 33 ar 24 19 20 ar 25 20 21 ar 26 20 28 1 27 21 22 1 28 21 26 ar 29 22 23 1 30 22 25 2 31 23 24 1 32 24 28 1 33 26 27 1 34 26 33 ar 35 28 29 1 36 29 30 1 37 30 31 1 38 30 32 2 39 33 34 ar 40 34 36 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Kapurimycin A2 35 39 1 0 0 SMALL NO_CHARGES @ATOM 1 O 9.2660 -2.7170 0.0000 O.3 1 <1> 0.0000 2 C 9.7760 -3.5780 0.0000 C.3 1 <1> 0.0000 3 C 10.6480 -4.0680 0.0000 C.3 1 <1> 0.0000 4 C 11.5080 -3.5580 0.0000 C.3 1 <1> 0.0000 5 C 8.7760 -3.5890 0.0000 C.3 1 <1> 0.0000 6 C 8.7880 -4.5890 0.0000 C.3 1 <1> 0.0000 7 C 7.9040 -3.0990 0.0000 C.2 1 <1> 0.0000 8 C 6.9690 -3.6490 0.0000 C.2 1 <1> 0.0000 9 C 6.0290 -3.1060 0.0000 C.2 1 <1> 0.0000 10 C 6.0380 -2.0220 0.0000 C.ar 1 <1> 0.0000 11 C 5.1360 -1.5010 0.0000 C.ar 1 <1> 0.0000 12 C 4.2680 -1.9970 0.0000 C.3 1 <1> 0.0000 13 C 3.4040 -1.4940 0.0000 C.2 1 <1> 0.0000 14 O 3.4080 -0.4940 0.0000 O.2 1 <1> 0.0000 15 O 2.5360 -1.9910 0.0000 O.3 1 <1> 0.0000 16 C 5.1440 -0.4590 0.0000 C.ar 1 <1> 0.0000 17 C 6.0540 0.0480 0.0000 C.ar 1 <1> 0.0000 18 C 6.0540 1.0480 0.0000 C.ar 1 <1> 0.0000 19 C 6.9200 1.5480 0.0000 C.ar 1 <1> 0.0000 20 C 7.7860 1.0480 0.0000 C.ar 1 <1> 0.0000 21 C 8.6960 1.5550 0.0000 C.2 1 <1> 0.0000 22 C 8.7040 2.5960 0.0000 C.3 1 <1> 0.0000 23 C 7.8020 3.1170 0.0000 C.3 1 <1> 0.0000 24 O 9.5560 1.0450 0.0000 O.2 1 <1> 0.0000 25 C 7.7860 0.0480 0.0000 C.ar 1 <1> 0.0000 26 O 8.6520 -0.4520 0.0000 O.3 1 <1> 0.0000 27 C 6.9040 2.5890 0.0000 C.3 1 <1> 0.0000 28 O 6.0320 3.0790 0.0000 O.3 1 <1> 0.0000 29 C 6.0200 4.0790 0.0000 C.2 1 <1> 0.0000 30 C 5.1490 4.5690 0.0000 C.3 1 <1> 0.0000 31 O 6.8810 4.5890 0.0000 O.2 1 <1> 0.0000 32 C 6.9200 -0.4520 0.0000 C.ar 1 <1> 0.0000 33 C 6.9360 -1.4940 0.0000 C.ar 1 <1> 0.0000 34 O 5.1620 -3.6030 0.0000 O.2 1 <1> 0.0000 35 O 7.8880 -2.0140 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 5 1 5 3 4 1 6 5 6 1 7 5 7 1 8 7 8 2 9 7 35 1 10 8 9 1 11 9 10 1 12 9 34 2 13 10 11 ar 14 10 33 ar 15 11 12 1 16 11 16 ar 17 12 13 1 18 13 14 2 19 13 15 1 20 16 17 ar 21 17 18 ar 22 17 32 ar 23 18 19 ar 24 19 20 ar 25 19 27 1 26 20 21 1 27 20 25 ar 28 21 22 1 29 21 24 2 30 22 23 1 31 23 27 1 32 25 26 1 33 25 32 ar 34 27 28 1 35 28 29 1 36 29 30 1 37 29 31 2 38 32 33 ar 39 33 35 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Isomigrastatin 35 36 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 -1.8100 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -2.3100 0.0000 C.2 1 <1> 0.0000 3 C 3.4030 -3.3100 0.0000 C.2 1 <1> 0.0000 4 C 2.5370 -3.8100 0.0000 C.2 1 <1> 0.0000 5 C 2.5370 -4.8100 0.0000 C.3 1 <1> 0.0000 6 C 3.4030 -5.3100 0.0000 C.3 1 <1> 0.0000 7 C 4.2690 -4.8100 0.0000 C.2 1 <1> 0.0000 8 C 5.1350 -5.3100 0.0000 C.2 1 <1> 0.0000 9 C 6.0010 -4.8100 0.0000 C.3 1 <1> 0.0000 10 C 6.0010 -3.8100 0.0000 C.3 1 <1> 0.0000 11 C 5.1350 -3.3100 0.0000 C.3 1 <1> 0.0000 12 C 4.2690 -2.8100 0.0000 C.3 1 <1> 0.0000 13 O 6.8670 -3.3100 0.0000 O.3 1 <1> 0.0000 14 O 6.8670 -5.3100 0.0000 O.3 1 <1> 0.0000 15 C 6.8670 -6.3100 0.0000 C.3 1 <1> 0.0000 16 O 2.5370 -1.8100 0.0000 O.2 1 <1> 0.0000 17 C 5.1350 -2.3100 0.0000 C.3 1 <1> 0.0000 18 C 6.0010 -1.8100 0.0000 C.2 1 <1> 0.0000 19 C 6.8670 -2.3100 0.0000 C.3 1 <1> 0.0000 20 C 6.0010 -0.8100 0.0000 C.2 1 <1> 0.0000 21 C 6.8670 -0.3100 0.0000 C.3 1 <1> 0.0000 22 C 7.7330 -0.8100 0.0000 C.3 1 <1> 0.0000 23 C 6.8670 0.6900 0.0000 C.2 1 <1> 0.0000 24 C 7.7330 1.1900 0.0000 C.3 1 <1> 0.0000 25 C 7.7330 2.1900 0.0000 C.3 1 <1> 0.0000 26 C 8.5990 2.6900 0.0000 C.3 1 <1> 0.0000 27 C 8.5990 3.6900 0.0000 C.3 1 <1> 0.0000 28 C 9.4650 4.1900 0.0000 C.3 1 <1> 0.0000 29 C 9.4650 5.1900 0.0000 C.2 1 <1> 0.0000 30 N 8.5990 5.6900 0.0000 N.am 1 <1> 0.0000 31 C 7.7330 5.1900 0.0000 C.2 1 <1> 0.0000 32 O 6.8670 5.6900 0.0000 O.2 1 <1> 0.0000 33 O 10.3310 5.6900 0.0000 O.2 1 <1> 0.0000 34 C 7.7330 4.1900 0.0000 C.3 1 <1> 0.0000 35 O 6.0010 1.1900 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 17 1 3 2 3 1 4 2 16 2 5 3 4 2 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 2 10 8 9 1 11 9 10 1 12 9 14 1 13 10 11 1 14 10 13 1 15 11 12 1 16 11 17 1 17 14 15 1 18 17 18 1 19 18 19 1 20 18 20 2 21 20 21 1 22 21 22 1 23 21 23 1 24 23 24 1 25 23 35 2 26 24 25 1 27 25 26 1 28 26 27 1 29 27 28 1 30 27 34 1 31 28 29 1 32 29 30 am 33 29 33 2 34 30 31 am 35 31 32 2 36 31 34 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Migrastatin 35 36 1 0 0 SMALL NO_CHARGES @ATOM 1 O 9.2630 -1.1090 0.0000 O.3 1 <1> 0.0000 2 C 9.7630 -1.9750 0.0000 C.2 1 <1> 0.0000 3 C 10.7630 -1.9750 0.0000 C.2 1 <1> 0.0000 4 C 11.2630 -1.1090 0.0000 C.2 1 <1> 0.0000 5 C 12.2630 -1.1090 0.0000 C.3 1 <1> 0.0000 6 C 12.7630 -0.2430 0.0000 C.3 1 <1> 0.0000 7 C 12.2630 0.6230 0.0000 C.2 1 <1> 0.0000 8 C 12.7630 1.4890 0.0000 C.2 1 <1> 0.0000 9 C 12.2630 2.3550 0.0000 C.3 1 <1> 0.0000 10 C 11.2630 2.3550 0.0000 C.3 1 <1> 0.0000 11 C 10.7630 1.4890 0.0000 C.3 1 <1> 0.0000 12 C 9.9970 2.1320 0.0000 C.3 1 <1> 0.0000 13 C 11.2630 0.6230 0.0000 C.2 1 <1> 0.0000 14 C 10.7630 -0.2430 0.0000 C.2 1 <1> 0.0000 15 C 11.7590 -1.4300 0.0000 C.3 1 <1> 0.0000 16 O 10.7630 3.2210 0.0000 O.3 1 <1> 0.0000 17 O 12.7630 3.2210 0.0000 O.3 1 <1> 0.0000 18 C 13.7630 3.2210 0.0000 C.3 1 <1> 0.0000 19 O 9.2630 -2.8410 0.0000 O.2 1 <1> 0.0000 20 C 9.7630 -0.2430 0.0000 C.3 1 <1> 0.0000 21 C 8.8230 0.0990 0.0000 C.3 1 <1> 0.0000 22 C 8.6490 1.0840 0.0000 C.3 1 <1> 0.0000 23 C 8.0570 -0.5440 0.0000 C.2 1 <1> 0.0000 24 C 7.1170 -0.2020 0.0000 C.3 1 <1> 0.0000 25 C 6.3510 -0.8450 0.0000 C.3 1 <1> 0.0000 26 C 5.4120 -0.5030 0.0000 C.3 1 <1> 0.0000 27 C 4.6450 -1.1460 0.0000 C.3 1 <1> 0.0000 28 C 4.8190 -2.1300 0.0000 C.3 1 <1> 0.0000 29 C 4.0530 -2.7730 0.0000 C.2 1 <1> 0.0000 30 N 3.1130 -2.4310 0.0000 N.am 1 <1> 0.0000 31 C 2.9400 -1.4460 0.0000 C.2 1 <1> 0.0000 32 O 2.0000 -1.1040 0.0000 O.2 1 <1> 0.0000 33 O 4.2270 -3.7580 0.0000 O.2 1 <1> 0.0000 34 C 3.7060 -0.8030 0.0000 C.3 1 <1> 0.0000 35 O 8.2300 -1.5290 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 20 1 3 2 3 1 4 2 19 2 5 3 4 2 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 2 10 8 9 1 11 9 10 1 12 9 17 1 13 10 11 1 14 10 16 1 15 11 12 1 16 11 13 1 17 13 14 2 18 14 15 1 19 14 20 1 20 17 18 1 21 20 21 1 22 21 22 1 23 21 23 1 24 23 24 1 25 23 35 2 26 24 25 1 27 25 26 1 28 26 27 1 29 27 28 1 30 27 34 1 31 28 29 1 32 29 30 am 33 29 33 2 34 30 31 am 35 31 32 2 36 31 34 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Tetracenomycin A2 31 34 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.1460 1.8820 0.0000 O.3 1 <1> 0.0000 2 C 8.1580 0.8820 0.0000 C.ar 1 <1> 0.0000 3 C 7.2640 0.3480 0.0000 C.ar 1 <1> 0.0000 4 C 6.3980 0.8480 0.0000 C.2 1 <1> 0.0000 5 C 5.5320 0.3480 0.0000 C.ar 1 <1> 0.0000 6 C 4.6380 0.8820 0.0000 C.ar 1 <1> 0.0000 7 C 3.7320 0.3680 0.0000 C.ar 1 <1> 0.0000 8 C 3.7320 -0.6730 0.0000 C.ar 1 <1> 0.0000 9 C 4.6380 -1.1870 0.0000 C.ar 1 <1> 0.0000 10 O 2.8680 -1.1770 0.0000 O.3 1 <1> 0.0000 11 C 2.0000 -0.6800 0.0000 C.3 1 <1> 0.0000 12 O 4.6500 1.8820 0.0000 O.3 1 <1> 0.0000 13 C 5.5320 -0.6520 0.0000 C.ar 1 <1> 0.0000 14 C 6.3980 -1.1520 0.0000 C.2 1 <1> 0.0000 15 O 6.3980 -2.1520 0.0000 O.2 1 <1> 0.0000 16 O 6.3980 1.8480 0.0000 O.2 1 <1> 0.0000 17 C 7.2640 -0.6520 0.0000 C.ar 1 <1> 0.0000 18 C 8.1580 -1.1870 0.0000 C.ar 1 <1> 0.0000 19 C 9.0640 -0.6730 0.0000 C.ar 1 <1> 0.0000 20 C 9.9950 -1.2300 0.0000 C.ar 1 <1> 0.0000 21 C 10.9390 -0.6950 0.0000 C.ar 1 <1> 0.0000 22 C 10.9390 0.3900 0.0000 C.ar 1 <1> 0.0000 23 C 11.8030 0.8930 0.0000 C.2 1 <1> 0.0000 24 O 11.7990 1.8930 0.0000 O.2 1 <1> 0.0000 25 O 12.6710 0.3970 0.0000 O.3 1 <1> 0.0000 26 C 13.5350 0.9000 0.0000 C.3 1 <1> 0.0000 27 C 9.9950 0.9250 0.0000 C.ar 1 <1> 0.0000 28 C 9.9840 1.9250 0.0000 C.3 1 <1> 0.0000 29 O 11.8030 -1.1980 0.0000 O.3 1 <1> 0.0000 30 C 11.7990 -2.1980 0.0000 C.3 1 <1> 0.0000 31 C 9.0640 0.3680 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 31 ar 4 3 4 1 5 3 17 ar 6 4 5 1 7 4 16 2 8 5 6 ar 9 5 13 ar 10 6 7 ar 11 6 12 1 12 7 8 ar 13 8 9 ar 14 8 10 1 15 9 13 ar 16 10 11 1 17 13 14 1 18 14 15 2 19 14 17 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 19 31 ar 24 20 21 ar 25 21 22 ar 26 21 29 1 27 22 23 1 28 22 27 ar 29 23 24 2 30 23 25 1 31 25 26 1 32 27 28 1 33 27 31 ar 34 29 30 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE duocarmycin sa 35 40 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.8960 4.0570 0.0000 O.2 1 <1> 0.0000 2 C 6.8960 3.0570 0.0000 C.2 1 <1> 0.0000 3 C 7.7620 2.5570 0.0000 C.2 1 <1> 0.0000 4 C 7.7620 1.5570 0.0000 C.2 1 <1> 0.0000 5 C 6.8960 1.0570 0.0000 C.3 1 <1> 0.0000 6 C 6.0300 1.5570 0.0000 C.2 1 <1> 0.0000 7 C 5.0840 1.2520 0.0000 C.2 1 <1> 0.0000 8 C 4.5000 2.0570 0.0000 C.2 1 <1> 0.0000 9 C 3.5000 2.0570 0.0000 C.2 1 <1> 0.0000 10 O 3.0000 2.9230 0.0000 O.2 1 <1> 0.0000 11 O 3.0000 1.1910 0.0000 O.3 1 <1> 0.0000 12 C 2.0000 1.1910 0.0000 C.3 1 <1> 0.0000 13 N 5.0840 2.8610 0.0000 N.pl3 1 <1> 0.0000 14 C 6.1580 0.3890 0.0000 C.3 1 <1> 0.0000 15 C 7.1050 0.0850 0.0000 C.3 1 <1> 0.0000 16 C 8.0940 -0.0180 0.0000 C.3 1 <1> 0.0000 17 N 8.4990 0.8900 0.0000 N.am 1 <1> 0.0000 18 C 9.4770 1.0960 0.0000 C.2 1 <1> 0.0000 19 C 10.1450 0.3520 0.0000 C.2 1 <1> 0.0000 20 C 9.9360 -0.6200 0.0000 C.2 1 <1> 0.0000 21 C 10.7950 -1.1210 0.0000 C.ar 1 <1> 0.0000 22 C 11.0010 -2.1000 0.0000 C.ar 1 <1> 0.0000 23 C 11.9520 -2.4100 0.0000 C.ar 1 <1> 0.0000 24 C 12.6960 -1.7420 0.0000 C.ar 1 <1> 0.0000 25 C 12.4900 -0.7640 0.0000 C.ar 1 <1> 0.0000 26 O 13.2340 -0.0960 0.0000 O.3 1 <1> 0.0000 27 C 14.1840 -0.4070 0.0000 C.3 1 <1> 0.0000 28 O 13.6460 -2.0530 0.0000 O.3 1 <1> 0.0000 29 C 13.8530 -3.0320 0.0000 C.3 1 <1> 0.0000 30 O 12.1580 -3.3890 0.0000 O.3 1 <1> 0.0000 31 C 11.4130 -4.0570 0.0000 C.3 1 <1> 0.0000 32 C 11.5390 -0.4530 0.0000 C.ar 1 <1> 0.0000 33 N 11.1340 0.4540 0.0000 N.pl3 1 <1> 0.0000 34 O 9.7880 2.0460 0.0000 O.2 1 <1> 0.0000 35 C 6.0300 2.5570 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 35 1 4 3 4 2 5 4 5 1 6 4 17 1 7 5 6 1 8 5 14 1 9 5 15 1 10 6 7 1 11 6 35 2 12 7 8 2 13 8 9 1 14 8 13 1 15 9 10 2 16 9 11 1 17 11 12 1 18 13 35 1 19 14 15 1 20 15 16 1 21 16 17 1 22 17 18 am 23 18 19 1 24 18 34 2 25 19 20 2 26 19 33 1 27 20 21 1 28 21 22 ar 29 21 32 ar 30 22 23 ar 31 23 24 ar 32 23 30 1 33 24 25 ar 34 24 28 1 35 25 26 1 36 25 32 ar 37 26 27 1 38 28 29 1 39 30 31 1 40 32 33 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Methymycin 33 34 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5980 0.2500 0.0000 O.3 1 <1> 0.0000 2 C 4.5980 1.2500 0.0000 C.3 1 <1> 0.0000 3 C 3.7320 1.7500 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 2.7500 0.0000 C.3 1 <1> 0.0000 5 C 4.5980 3.2500 0.0000 C.3 1 <1> 0.0000 6 C 5.4640 2.7500 0.0000 C.3 1 <1> 0.0000 7 C 6.3300 3.2500 0.0000 C.3 1 <1> 0.0000 8 N 2.8660 3.2500 0.0000 N.3 1 <1> 0.0000 9 C 2.0000 2.7500 0.0000 C.3 1 <1> 0.0000 10 C 2.8660 4.2500 0.0000 C.3 1 <1> 0.0000 11 O 2.8660 1.2500 0.0000 O.3 1 <1> 0.0000 12 O 5.4640 1.7500 0.0000 O.3 1 <1> 0.0000 13 C 5.4640 -0.2500 0.0000 C.3 1 <1> 0.0000 14 C 6.3300 0.2500 0.0000 C.3 1 <1> 0.0000 15 C 7.1960 -0.2500 0.0000 C.2 1 <1> 0.0000 16 O 8.0620 0.2500 0.0000 O.2 1 <1> 0.0000 17 O 7.1960 -1.2500 0.0000 O.3 1 <1> 0.0000 18 C 8.0620 -1.7500 0.0000 C.3 1 <1> 0.0000 19 C 8.9280 -1.2500 0.0000 C.3 1 <1> 0.0000 20 C 9.7940 -1.7500 0.0000 C.3 1 <1> 0.0000 21 C 8.0620 -2.7500 0.0000 C.3 1 <1> 0.0000 22 C 9.0580 -2.6630 0.0000 C.3 1 <1> 0.0000 23 C 7.1960 -3.2500 0.0000 C.2 1 <1> 0.0000 24 C 6.3300 -2.7500 0.0000 C.2 1 <1> 0.0000 25 C 5.4640 -3.2500 0.0000 C.2 1 <1> 0.0000 26 C 4.5980 -2.7500 0.0000 C.3 1 <1> 0.0000 27 C 3.7320 -3.2500 0.0000 C.3 1 <1> 0.0000 28 C 4.5980 -1.7500 0.0000 C.3 1 <1> 0.0000 29 O 5.4640 -4.2500 0.0000 O.2 1 <1> 0.0000 30 O 8.7690 -3.4570 0.0000 O.3 1 <1> 0.0000 31 C 6.3300 1.2500 0.0000 C.3 1 <1> 0.0000 32 C 5.4640 -1.2500 0.0000 C.3 1 <1> 0.0000 33 C 6.4640 -1.2500 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 13 1 3 2 3 1 4 2 12 1 5 3 4 1 6 3 11 1 7 4 5 1 8 4 8 1 9 5 6 1 10 6 7 1 11 6 12 1 12 8 9 1 13 8 10 1 14 13 14 1 15 13 32 1 16 14 15 1 17 14 31 1 18 15 16 2 19 15 17 1 20 17 18 1 21 18 19 1 22 18 21 1 23 19 20 1 24 21 22 1 25 21 23 1 26 21 30 1 27 23 24 2 28 24 25 1 29 25 26 1 30 25 29 2 31 26 27 1 32 26 28 1 33 28 32 1 34 32 33 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Neomethymycin 33 34 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5980 0.2500 0.0000 O.3 1 <1> 0.0000 2 C 4.5980 1.2500 0.0000 C.3 1 <1> 0.0000 3 C 3.7320 1.7500 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 2.7500 0.0000 C.3 1 <1> 0.0000 5 C 4.5980 3.2500 0.0000 C.3 1 <1> 0.0000 6 C 5.4640 2.7500 0.0000 C.3 1 <1> 0.0000 7 C 6.3300 3.2500 0.0000 C.3 1 <1> 0.0000 8 N 2.8660 3.2500 0.0000 N.3 1 <1> 0.0000 9 C 2.0000 2.7500 0.0000 C.3 1 <1> 0.0000 10 C 2.8660 4.2500 0.0000 C.3 1 <1> 0.0000 11 O 2.8660 1.2500 0.0000 O.3 1 <1> 0.0000 12 O 5.4640 1.7500 0.0000 O.3 1 <1> 0.0000 13 C 5.4640 -0.2500 0.0000 C.3 1 <1> 0.0000 14 C 6.3300 0.2500 0.0000 C.3 1 <1> 0.0000 15 C 7.1960 -0.2500 0.0000 C.2 1 <1> 0.0000 16 O 8.0620 0.2500 0.0000 O.2 1 <1> 0.0000 17 O 7.1960 -1.2500 0.0000 O.3 1 <1> 0.0000 18 C 8.0620 -1.7500 0.0000 C.3 1 <1> 0.0000 19 C 8.9280 -1.2500 0.0000 C.3 1 <1> 0.0000 20 C 8.9280 -0.2500 0.0000 C.3 1 <1> 0.0000 21 O 9.7940 -1.7500 0.0000 O.3 1 <1> 0.0000 22 C 8.0620 -2.7500 0.0000 C.3 1 <1> 0.0000 23 C 8.9280 -3.2500 0.0000 C.3 1 <1> 0.0000 24 C 7.1960 -3.2500 0.0000 C.2 1 <1> 0.0000 25 C 6.3300 -2.7500 0.0000 C.2 1 <1> 0.0000 26 C 5.4640 -3.2500 0.0000 C.2 1 <1> 0.0000 27 C 4.5980 -2.7500 0.0000 C.3 1 <1> 0.0000 28 C 3.7320 -3.2500 0.0000 C.3 1 <1> 0.0000 29 C 4.5980 -1.7500 0.0000 C.3 1 <1> 0.0000 30 O 5.4640 -4.2500 0.0000 O.2 1 <1> 0.0000 31 C 6.3300 1.2500 0.0000 C.3 1 <1> 0.0000 32 C 5.4640 -1.2500 0.0000 C.3 1 <1> 0.0000 33 C 6.4640 -1.2500 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 13 1 3 2 3 1 4 2 12 1 5 3 4 1 6 3 11 1 7 4 5 1 8 4 8 1 9 5 6 1 10 6 7 1 11 6 12 1 12 8 9 1 13 8 10 1 14 13 14 1 15 13 32 1 16 14 15 1 17 14 31 1 18 15 16 2 19 15 17 1 20 17 18 1 21 18 19 1 22 18 22 1 23 19 20 1 24 19 21 1 25 22 23 1 26 22 24 1 27 24 25 2 28 25 26 1 29 26 27 1 30 26 30 2 31 27 28 1 32 27 29 1 33 29 32 1 34 32 33 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Aklanonic acid methyl ester 30 32 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.4140 2.6230 0.0000 O.3 1 <1> 0.0000 2 C 6.4260 1.6230 0.0000 C.ar 1 <1> 0.0000 3 C 7.3320 1.1090 0.0000 C.ar 1 <1> 0.0000 4 C 8.1960 1.6120 0.0000 C.2 1 <1> 0.0000 5 C 9.0640 1.1160 0.0000 C.3 1 <1> 0.0000 6 C 9.9280 1.6190 0.0000 C.2 1 <1> 0.0000 7 C 10.7960 1.1220 0.0000 C.3 1 <1> 0.0000 8 C 11.6600 1.6260 0.0000 C.3 1 <1> 0.0000 9 O 9.9240 2.6190 0.0000 O.2 1 <1> 0.0000 10 O 8.1920 2.6120 0.0000 O.2 1 <1> 0.0000 11 C 7.3320 0.0680 0.0000 C.ar 1 <1> 0.0000 12 C 8.1960 -0.4360 0.0000 C.3 1 <1> 0.0000 13 C 8.1920 -1.4360 0.0000 C.2 1 <1> 0.0000 14 O 7.3240 -1.9320 0.0000 O.2 1 <1> 0.0000 15 O 9.0560 -1.9390 0.0000 O.3 1 <1> 0.0000 16 C 9.0520 -2.9390 0.0000 C.3 1 <1> 0.0000 17 C 6.4260 -0.4460 0.0000 C.ar 1 <1> 0.0000 18 C 5.5320 0.0880 0.0000 C.ar 1 <1> 0.0000 19 C 4.6660 -0.4120 0.0000 C.2 1 <1> 0.0000 20 C 3.8000 0.0880 0.0000 C.ar 1 <1> 0.0000 21 C 2.9060 -0.4460 0.0000 C.ar 1 <1> 0.0000 22 C 2.0000 0.0680 0.0000 C.ar 1 <1> 0.0000 23 C 2.0000 1.1090 0.0000 C.ar 1 <1> 0.0000 24 C 2.9060 1.6230 0.0000 C.ar 1 <1> 0.0000 25 O 2.9180 2.6230 0.0000 O.3 1 <1> 0.0000 26 C 3.8000 1.0880 0.0000 C.ar 1 <1> 0.0000 27 C 4.6660 1.5880 0.0000 C.2 1 <1> 0.0000 28 O 4.6660 2.5880 0.0000 O.2 1 <1> 0.0000 29 O 4.6660 -1.4120 0.0000 O.2 1 <1> 0.0000 30 C 5.5320 1.0880 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 30 ar 4 3 4 1 5 3 11 ar 6 4 5 1 7 4 10 2 8 5 6 1 9 6 7 1 10 6 9 2 11 7 8 1 12 11 12 1 13 11 17 ar 14 12 13 1 15 13 14 2 16 13 15 1 17 15 16 1 18 17 18 ar 19 18 19 1 20 18 30 ar 21 19 20 1 22 19 29 2 23 20 21 ar 24 20 26 ar 25 21 22 ar 26 22 23 ar 27 23 24 ar 28 24 25 1 29 24 26 ar 30 26 27 1 31 27 28 2 32 27 30 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NSC646924 31 35 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.7340 -0.3790 0.0000 O.3 1 <1> 0.0000 2 O 3.2120 -3.4580 0.0000 O.3 1 <1> 0.0000 3 O 5.6520 2.1700 0.0000 O.3 1 <1> 0.0000 4 O 2.8830 1.2950 0.0000 O.3 1 <1> 0.0000 5 O 5.2560 -5.2820 0.0000 O.3 1 <1> 0.0000 6 O 2.1360 1.1210 0.0000 O.2 1 <1> 0.0000 7 O 2.0120 4.2580 0.0000 O.3 1 <1> 0.0000 8 O 3.8150 5.3180 0.0000 O.3 1 <1> 0.0000 9 C 3.8680 1.1210 0.0000 C.3 1 <1> 0.0000 10 C 4.7340 0.6210 0.0000 C.3 1 <1> 0.0000 11 C 4.2420 -3.5580 0.0000 C.3 1 <1> 0.0000 12 C 4.6570 -2.6090 0.0000 C.3 1 <1> 0.0000 13 C 3.8840 -1.9200 0.0000 C.ar 1 <1> 0.0000 14 C 3.8680 -0.8790 0.0000 C.ar 1 <1> 0.0000 15 C 4.7490 -4.4200 0.0000 C.3 1 <1> 0.0000 16 C 3.0020 -0.3790 0.0000 C.ar 1 <1> 0.0000 17 C 3.0020 0.6210 0.0000 C.2 1 <1> 0.0000 18 C 3.8520 2.1630 0.0000 C.ar 1 <1> 0.0000 19 C 5.6440 1.1280 0.0000 C.3 1 <1> 0.0000 20 C 2.9860 -2.4480 0.0000 C.ar 1 <1> 0.0000 21 C 4.7500 2.6910 0.0000 C.ar 1 <1> 0.0000 22 C 2.0920 -0.8860 0.0000 C.ar 1 <1> 0.0000 23 C 2.0840 -1.9270 0.0000 C.ar 1 <1> 0.0000 24 C 3.8870 -4.9270 0.0000 C.3 1 <1> 0.0000 25 C 5.6110 -3.9130 0.0000 C.3 1 <1> 0.0000 26 C 2.9000 2.6840 0.0000 C.ar 1 <1> 0.0000 27 C 4.7580 3.7760 0.0000 C.ar 1 <1> 0.0000 28 C 2.8830 3.7680 0.0000 C.ar 1 <1> 0.0000 29 C 3.8190 4.3180 0.0000 C.ar 1 <1> 0.0000 30 C 2.0000 5.2580 0.0000 C.3 1 <1> 0.0000 31 C 4.6790 5.8210 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 10 1 2 1 14 1 3 2 11 1 4 2 20 1 5 3 19 1 6 3 21 1 7 4 9 1 8 5 15 1 9 6 17 2 10 7 28 1 11 7 30 1 12 8 29 1 13 8 31 1 14 9 10 1 15 9 17 1 16 9 18 1 17 10 19 1 18 11 12 1 19 11 15 1 20 12 13 1 21 13 14 ar 22 13 20 ar 23 14 16 ar 24 15 24 1 25 15 25 1 26 16 17 1 27 16 22 ar 28 18 21 ar 29 18 26 ar 30 20 23 ar 31 21 27 ar 32 22 23 ar 33 26 28 ar 34 27 29 ar 35 28 29 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE tirandamycin A 30 33 1 0 0 SMALL NO_CHARGES @ATOM 1 O 13.7260 0.2550 0.0000 O.3 1 <1> 0.0000 2 C 13.8300 1.2500 0.0000 C.3 1 <1> 0.0000 3 C 13.7260 2.2440 0.0000 C.2 1 <1> 0.0000 4 C 11.1230 3.0520 0.0000 C.3 1 <1> 0.0000 5 C 9.2580 2.6040 0.0000 C.3 1 <1> 0.0000 6 C 8.7140 3.4430 0.0000 C.3 1 <1> 0.0000 7 C 8.9000 1.6710 0.0000 C.3 1 <1> 0.0000 8 C 7.9340 1.4120 0.0000 C.3 1 <1> 0.0000 9 C 7.6750 0.4460 0.0000 C.2 1 <1> 0.0000 10 C 6.7090 0.1870 0.0000 C.2 1 <1> 0.0000 11 C 6.4500 -0.7790 0.0000 C.2 1 <1> 0.0000 12 C 5.4840 -1.0380 0.0000 C.2 1 <1> 0.0000 13 C 5.2260 -2.0030 0.0000 C.2 1 <1> 0.0000 14 C 4.2600 -2.2620 0.0000 C.2 1 <1> 0.0000 15 C 3.4820 -1.6330 0.0000 C.2 1 <1> 0.0000 16 N 2.6440 -2.1780 0.0000 N.am 1 <1> 0.0000 17 C 2.9030 -3.1440 0.0000 C.3 1 <1> 0.0000 18 O 3.5350 -0.6340 0.0000 O.2 1 <1> 0.0000 19 C 3.9010 -3.1960 0.0000 C.2 1 <1> 0.0000 20 O 4.4460 -4.0350 0.0000 O.2 1 <1> 0.0000 21 O 5.9330 -2.7110 0.0000 O.3 1 <1> 0.0000 22 C 6.0020 0.8940 0.0000 C.3 1 <1> 0.0000 23 C 7.2270 2.1190 0.0000 C.3 1 <1> 0.0000 24 O 9.6770 1.0410 0.0000 O.3 1 <1> 0.0000 25 C 11.3820 2.0860 0.0000 C.3 1 <1> 0.0000 26 C 11.6400 1.1200 0.0000 C.3 1 <1> 0.0000 27 O 11.8590 4.0350 0.0000 O.3 1 <1> 0.0000 28 O 14.4690 2.9130 0.0000 O.2 1 <1> 0.0000 29 C 12.9170 0.8430 0.0000 C.3 1 <1> 0.0000 30 C 12.0030 0.4360 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 29 1 3 2 3 1 4 2 29 1 5 3 4 1 6 3 28 2 7 4 5 1 8 4 27 1 9 5 6 1 10 5 7 1 11 7 8 1 12 7 24 1 13 8 9 1 14 8 23 1 15 9 10 2 16 10 11 1 17 10 22 1 18 11 12 2 19 12 13 1 20 13 14 2 21 13 21 1 22 14 15 1 23 14 19 1 24 15 16 am 25 15 18 2 26 16 17 1 27 17 19 1 28 19 20 2 29 24 25 1 30 25 26 1 31 25 27 1 32 25 29 1 33 29 30 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Epothilone A 34 36 1 0 0 SMALL NO_CHARGES @ATOM 1 S 9.2780 -4.1500 0.0000 S.3 1 <1> 0.0000 2 O 8.0030 2.2750 0.0000 O.3 1 <1> 0.0000 3 O 6.3640 -0.5750 0.0000 O.3 1 <1> 0.0000 4 O 2.8070 3.2740 0.0000 O.3 1 <1> 0.0000 5 O 4.7990 0.6360 0.0000 O.3 1 <1> 0.0000 6 O 2.0000 1.3260 0.0000 O.2 1 <1> 0.0000 7 O 5.9150 -2.2480 0.0000 O.2 1 <1> 0.0000 8 N 10.1120 -2.7630 0.0000 N.2 1 <1> 0.0000 9 C 7.1370 1.7740 0.0000 C.3 1 <1> 0.0000 10 C 8.0030 1.2740 0.0000 C.3 1 <1> 0.0000 11 C 6.2710 1.2740 0.0000 C.3 1 <1> 0.0000 12 C 8.0030 0.2740 0.0000 C.3 1 <1> 0.0000 13 C 5.4050 1.7740 0.0000 C.3 1 <1> 0.0000 14 C 4.5390 3.2740 0.0000 C.3 1 <1> 0.0000 15 C 5.4050 2.7740 0.0000 C.3 1 <1> 0.0000 16 C 3.6730 2.7740 0.0000 C.3 1 <1> 0.0000 17 C 7.3640 -0.5750 0.0000 C.3 1 <1> 0.0000 18 C 3.6730 1.7740 0.0000 C.3 1 <1> 0.0000 19 C 3.2250 0.1020 0.0000 C.3 1 <1> 0.0000 20 C 2.9660 1.0670 0.0000 C.2 1 <1> 0.0000 21 C 4.1910 -0.1570 0.0000 C.3 1 <1> 0.0000 22 C 4.5390 4.2740 0.0000 C.3 1 <1> 0.0000 23 C 7.7540 -1.4960 0.0000 C.2 1 <1> 0.0000 24 C 4.5970 1.3920 0.0000 C.3 1 <1> 0.0000 25 C 4.6910 -1.0230 0.0000 C.3 1 <1> 0.0000 26 C 2.2250 0.1020 0.0000 C.3 1 <1> 0.0000 27 C 2.7250 -0.7650 0.0000 C.3 1 <1> 0.0000 28 C 5.6570 -1.2820 0.0000 C.2 1 <1> 0.0000 29 C 7.1520 -2.2940 0.0000 C.3 1 <1> 0.0000 30 C 8.7470 -1.6180 0.0000 C.2 1 <1> 0.0000 31 C 9.1380 -2.5380 0.0000 C.2 1 <1> 0.0000 32 C 8.6220 -3.3950 0.0000 C.2 1 <1> 0.0000 33 C 10.1990 -3.7590 0.0000 C.2 1 <1> 0.0000 34 C 11.0560 -4.2740 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 32 1 2 1 33 1 3 2 9 1 4 2 10 1 5 3 17 1 6 3 28 1 7 4 16 1 8 5 21 1 9 6 20 2 10 7 28 2 11 8 31 1 12 8 33 2 13 9 10 1 14 9 11 1 15 10 12 1 16 11 13 1 17 12 17 1 18 13 15 1 19 14 15 1 20 14 16 1 21 14 22 1 22 16 18 1 23 17 23 1 24 18 20 1 25 18 24 1 26 19 20 1 27 19 21 1 28 19 26 1 29 19 27 1 30 21 25 1 31 23 29 1 32 23 30 2 33 25 28 1 34 30 31 1 35 31 32 2 36 33 34 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE cephaloridine 28 31 1 0 0 SMALL USER_CHARGES @ATOM 1 S 6.3300 -1.2310 0.0000 S.3 1 <1> 0.0000 2 C 5.4640 -0.7310 0.0000 C.3 1 <1> 0.0000 3 C 5.4640 0.2690 0.0000 C.2 1 <1> 0.0000 4 C 4.5980 0.7690 0.0000 C.3 1 <1> 0.0000 5 N 3.7320 0.2690 0.0000 N.4 1 <1> 1.0000 6 C 2.8660 0.7690 0.0000 C.2 1 <1> 0.0000 7 C 2.0000 0.2690 0.0000 C.2 1 <1> 0.0000 8 C 2.0000 -0.7310 0.0000 C.2 1 <1> 0.0000 9 C 2.8660 -1.2310 0.0000 C.2 1 <1> 0.0000 10 C 3.7320 -0.7310 0.0000 C.3 1 <1> -1.0000 11 C 6.3300 0.7690 0.0000 C.2 1 <1> 0.0000 12 C 6.3300 1.7690 0.0000 C.2 1 <1> 0.0000 13 O 7.1960 2.2690 0.0000 O.2 1 <1> 0.0000 14 O 5.4640 2.2690 0.0000 O.3 1 <1> 0.0000 15 N 7.1960 0.2690 0.0000 N.am 1 <1> 0.0000 16 C 8.2040 0.2730 0.0000 C.2 1 <1> 0.0000 17 C 8.2040 -0.7350 0.0000 C.3 1 <1> 0.0000 18 N 8.9100 -1.4430 0.0000 N.am 1 <1> 0.0000 19 C 9.8760 -1.1870 0.0000 C.2 1 <1> 0.0000 20 C 10.5820 -1.8950 0.0000 C.3 1 <1> 0.0000 21 C 11.5490 -1.6380 0.0000 C.2 1 <1> 0.0000 22 C 11.9090 -0.7060 0.0000 C.2 1 <1> 0.0000 23 C 12.9080 -0.7600 0.0000 C.2 1 <1> 0.0000 24 C 13.1640 -1.7260 0.0000 C.2 1 <1> 0.0000 25 S 12.3240 -2.2690 0.0000 S.3 1 <1> 0.0000 26 O 10.1370 -0.2210 0.0000 O.2 1 <1> 0.0000 27 O 8.9100 0.9820 0.0000 O.2 1 <1> 0.0000 28 C 7.1960 -0.7310 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 28 1 3 2 3 1 4 3 4 1 5 3 11 2 6 4 5 1 7 5 6 1 8 5 10 1 9 6 7 2 10 7 8 1 11 8 9 2 12 9 10 1 13 11 12 1 14 11 15 1 15 12 13 2 16 12 14 1 17 15 16 am 18 15 28 1 19 16 17 1 20 16 27 2 21 17 18 1 22 17 28 1 23 18 19 am 24 19 20 1 25 19 26 2 26 20 21 1 27 21 22 2 28 21 25 1 29 22 23 1 30 23 24 2 31 24 25 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NONAME 23 25 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.2620 -2.0650 0.0000 O.3 1 <1> 0.0000 2 O 10.7920 -2.0890 0.0000 O.2 1 <1> 0.0000 3 O 2.8640 -0.5370 0.0000 O.3 1 <1> 0.0000 4 O 8.1390 1.4600 0.0000 O.2 1 <1> 0.0000 5 O 3.7360 0.9590 0.0000 O.2 1 <1> 0.0000 6 N 7.2620 -0.0650 0.0000 N.2 1 <1> 0.0000 7 N 10.7920 -0.0410 0.0000 N.pl3 1 <1> 0.0000 8 N 9.8710 1.4800 0.0000 N.am 1 <1> 0.0000 9 C 8.1280 -0.5650 0.0000 C.2 1 <1> 0.0000 10 C 8.1280 -1.5650 0.0000 C.2 1 <1> 0.0000 11 C 6.3960 -0.5650 0.0000 C.ar 1 <1> 0.0000 12 C 9.0220 -0.0300 0.0000 C.2 1 <1> 0.0000 13 C 6.3960 -1.5650 0.0000 C.ar 1 <1> 0.0000 14 C 9.9280 -0.5440 0.0000 C.2 1 <1> 0.0000 15 C 9.0220 -2.1000 0.0000 C.2 1 <1> 0.0000 16 C 5.5020 -0.0300 0.0000 C.ar 1 <1> 0.0000 17 C 9.9280 -1.5860 0.0000 C.2 1 <1> 0.0000 18 C 5.5020 -2.1000 0.0000 C.ar 1 <1> 0.0000 19 C 4.5960 -0.5440 0.0000 C.ar 1 <1> 0.0000 20 C 4.5960 -1.5860 0.0000 C.ar 1 <1> 0.0000 21 C 9.0110 0.9700 0.0000 C.2 1 <1> 0.0000 22 C 3.7320 -0.0410 0.0000 C.2 1 <1> 0.0000 23 C 2.0000 -0.0340 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 10 1 2 1 13 1 3 2 17 2 4 3 22 1 5 3 23 1 6 4 21 2 7 5 22 2 8 6 9 2 9 6 11 1 10 7 14 1 11 8 21 am 12 9 10 1 13 9 12 1 14 10 15 2 15 11 13 ar 16 11 16 ar 17 12 14 2 18 12 21 1 19 13 18 ar 20 14 17 1 21 15 17 1 22 16 19 ar 23 18 20 ar 24 19 20 ar 25 19 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Tan 1030A 35 42 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.7140 2.8710 0.0000 O.3 1 <1> 0.0000 2 C 8.4510 1.8880 0.0000 C.3 1 <1> 0.0000 3 C 10.3150 1.4400 0.0000 C.3 1 <1> 0.0000 4 C 10.6740 0.5070 0.0000 C.2 1 <1> 0.0000 5 C 9.8970 -0.1220 0.0000 C.3 1 <1> 0.0000 6 O 9.9490 -1.1210 0.0000 O.3 1 <1> 0.0000 7 C 10.8400 -1.5750 0.0000 C.3 1 <1> 0.0000 8 N 11.6400 0.2480 0.0000 N.2 1 <1> 0.0000 9 O 11.8980 -0.7180 0.0000 O.3 1 <1> 0.0000 10 N 5.8260 1.2880 0.0000 N.pl3 1 <1> 0.0000 11 C 5.0480 1.9060 0.0000 C.ar 1 <1> 0.0000 12 C 5.0840 2.9410 0.0000 C.ar 1 <1> 0.0000 13 C 4.2020 3.4830 0.0000 C.ar 1 <1> 0.0000 14 C 3.2950 2.9830 0.0000 C.ar 1 <1> 0.0000 15 C 3.2830 1.9480 0.0000 C.ar 1 <1> 0.0000 16 C 4.1770 1.4260 0.0000 C.ar 1 <1> 0.0000 17 C 4.2840 0.4380 0.0000 C.ar 1 <1> 0.0000 18 C 3.7570 -0.4600 0.0000 C.ar 1 <1> 0.0000 19 C 2.7440 -0.6780 0.0000 C.2 1 <1> 0.0000 20 N 2.6370 -1.7080 0.0000 N.am 1 <1> 0.0000 21 C 3.5820 -2.1300 0.0000 C.3 1 <1> 0.0000 22 O 2.0000 -0.0100 0.0000 O.2 1 <1> 0.0000 23 C 4.2770 -1.3620 0.0000 C.ar 1 <1> 0.0000 24 C 5.3190 -1.3540 0.0000 C.ar 1 <1> 0.0000 25 C 6.1210 -1.9410 0.0000 C.ar 1 <1> 0.0000 26 C 6.1260 -2.9760 0.0000 C.ar 1 <1> 0.0000 27 C 7.0280 -3.4830 0.0000 C.ar 1 <1> 0.0000 28 C 7.9140 -2.9480 0.0000 C.ar 1 <1> 0.0000 29 C 7.8860 -1.9130 0.0000 C.ar 1 <1> 0.0000 30 C 6.9720 -1.4270 0.0000 C.ar 1 <1> 0.0000 31 N 6.8260 -0.4440 0.0000 N.pl3 1 <1> 0.0000 32 C 5.8260 -0.4440 0.0000 C.ar 1 <1> 0.0000 33 C 5.3260 0.4220 0.0000 C.ar 1 <1> 0.0000 34 C 8.1920 0.9220 0.0000 C.3 1 <1> 0.0000 35 C 7.9330 -0.0440 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 34 1 3 2 3 1 4 2 10 1 5 3 4 1 6 4 5 1 7 4 8 2 8 5 6 1 9 5 34 1 10 6 7 1 11 8 9 1 12 10 11 1 13 10 33 1 14 11 12 ar 15 11 16 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 1 21 17 18 ar 22 17 33 ar 23 18 19 1 24 18 23 ar 25 19 20 am 26 19 22 2 27 20 21 1 28 21 23 1 29 23 24 ar 30 24 25 1 31 24 32 ar 32 25 26 ar 33 25 30 ar 34 26 27 ar 35 27 28 ar 36 28 29 ar 37 29 30 ar 38 30 31 1 39 31 32 1 40 31 34 1 41 32 33 ar 42 34 35 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic K 252a 35 42 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.3400 2.8710 0.0000 O.3 1 <1> 0.0000 2 C 4.6030 1.8880 0.0000 C.3 1 <1> 0.0000 3 C 2.7710 1.1290 0.0000 C.3 1 <1> 0.0000 4 C 3.0300 0.1630 0.0000 C.3 1 <1> 0.0000 5 C 2.1160 -0.2430 0.0000 C.2 1 <1> 0.0000 6 O 2.0120 -1.2380 0.0000 O.2 1 <1> 0.0000 7 O 1.3070 0.3440 0.0000 O.3 1 <1> 0.0000 8 C 0.3940 -0.0620 0.0000 C.3 1 <1> 0.0000 9 O 3.1340 -0.8310 0.0000 O.3 1 <1> 0.0000 10 N 7.2280 1.2880 0.0000 N.pl3 1 <1> 0.0000 11 C 8.0060 1.9060 0.0000 C.ar 1 <1> 0.0000 12 C 7.9700 2.9410 0.0000 C.ar 1 <1> 0.0000 13 C 8.8520 3.4830 0.0000 C.ar 1 <1> 0.0000 14 C 9.7580 2.9830 0.0000 C.ar 1 <1> 0.0000 15 C 9.7710 1.9480 0.0000 C.ar 1 <1> 0.0000 16 C 8.8770 1.4260 0.0000 C.ar 1 <1> 0.0000 17 C 8.7690 0.4380 0.0000 C.ar 1 <1> 0.0000 18 C 9.2970 -0.4600 0.0000 C.ar 1 <1> 0.0000 19 C 10.3090 -0.6780 0.0000 C.2 1 <1> 0.0000 20 N 10.4170 -1.7080 0.0000 N.am 1 <1> 0.0000 21 C 9.4710 -2.1300 0.0000 C.3 1 <1> 0.0000 22 O 11.0540 -0.0100 0.0000 O.2 1 <1> 0.0000 23 C 8.7760 -1.3620 0.0000 C.ar 1 <1> 0.0000 24 C 7.7350 -1.3540 0.0000 C.ar 1 <1> 0.0000 25 C 6.9330 -1.9410 0.0000 C.ar 1 <1> 0.0000 26 C 6.9280 -2.9760 0.0000 C.ar 1 <1> 0.0000 27 C 6.0260 -3.4830 0.0000 C.ar 1 <1> 0.0000 28 C 5.1400 -2.9480 0.0000 C.ar 1 <1> 0.0000 29 C 5.1680 -1.9130 0.0000 C.ar 1 <1> 0.0000 30 C 6.0820 -1.4270 0.0000 C.ar 1 <1> 0.0000 31 N 6.2280 -0.4440 0.0000 N.pl3 1 <1> 0.0000 32 C 7.2280 -0.4440 0.0000 C.ar 1 <1> 0.0000 33 C 7.7280 0.4220 0.0000 C.ar 1 <1> 0.0000 34 C 4.8620 0.9220 0.0000 C.3 1 <1> 0.0000 35 C 5.1210 -0.0440 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 34 1 3 2 3 1 4 2 10 1 5 3 4 1 6 4 5 1 7 4 9 1 8 4 34 1 9 5 6 2 10 5 7 1 11 7 8 1 12 10 11 1 13 10 33 1 14 11 12 ar 15 11 16 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 1 21 17 18 ar 22 17 33 ar 23 18 19 1 24 18 23 ar 25 19 20 am 26 19 22 2 27 20 21 1 28 21 23 1 29 23 24 ar 30 24 25 1 31 24 32 ar 32 25 26 ar 33 25 30 ar 34 26 27 ar 35 27 28 ar 36 28 29 ar 37 29 30 ar 38 30 31 1 39 31 32 1 40 31 34 1 41 32 33 ar 42 34 35 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE BE 10988 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 S 7.3440 0.2340 0.0000 S.3 1 <1> 0.0000 2 C 7.3450 1.2340 0.0000 C.2 1 <1> 0.0000 3 C 6.3950 1.5450 0.0000 C.2 1 <1> 0.0000 4 C 6.0870 2.4960 0.0000 C.2 1 <1> 0.0000 5 N 6.7580 3.2380 0.0000 N.am 1 <1> 0.0000 6 O 5.1100 2.7060 0.0000 O.2 1 <1> 0.0000 7 N 5.8060 0.7370 0.0000 N.2 1 <1> 0.0000 8 C 6.3920 -0.0730 0.0000 C.2 1 <1> 0.0000 9 C 6.0810 -1.0240 0.0000 C.2 1 <1> 0.0000 10 C 6.6650 -1.8280 0.0000 C.2 1 <1> 0.0000 11 N 6.0810 -2.6330 0.0000 N.pl3 1 <1> 0.0000 12 C 6.3920 -3.5840 0.0000 C.3 1 <1> 0.0000 13 C 5.1350 -2.3280 0.0000 C.2 1 <1> 0.0000 14 C 4.2690 -2.8280 0.0000 C.2 1 <1> 0.0000 15 C 3.4030 -2.3280 0.0000 C.2 1 <1> 0.0000 16 C 3.4030 -1.3280 0.0000 C.2 1 <1> 0.0000 17 C 4.2690 -0.8280 0.0000 C.2 1 <1> 0.0000 18 O 4.2690 0.1720 0.0000 O.2 1 <1> 0.0000 19 N 2.5370 -0.8280 0.0000 N.pl3 1 <1> 0.0000 20 O 4.2690 -3.8280 0.0000 O.2 1 <1> 0.0000 21 C 5.1350 -1.3280 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 2 3 2 4 3 4 1 5 3 7 1 6 4 5 am 7 4 6 2 8 7 8 2 9 8 9 1 10 9 10 2 11 9 21 1 12 10 11 1 13 11 12 1 14 11 13 1 15 13 14 1 16 13 21 2 17 14 15 1 18 14 20 2 19 15 16 2 20 16 17 1 21 16 19 1 22 17 18 2 23 17 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Saphenamycin 30 33 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.2750 1.3450 0.0000 O.3 1 <1> 0.0000 2 C 7.2630 2.3450 0.0000 C.2 1 <1> 0.0000 3 C 8.1230 2.8550 0.0000 C.ar 1 <1> 0.0000 4 C 8.9950 2.3650 0.0000 C.ar 1 <1> 0.0000 5 C 9.8550 2.8750 0.0000 C.ar 1 <1> 0.0000 6 C 9.8440 3.8740 0.0000 C.ar 1 <1> 0.0000 7 C 8.9720 4.3640 0.0000 C.ar 1 <1> 0.0000 8 O 9.0070 1.3650 0.0000 O.3 1 <1> 0.0000 9 C 8.1120 3.8540 0.0000 C.ar 1 <1> 0.0000 10 C 7.2400 4.3440 0.0000 C.3 1 <1> 0.0000 11 O 6.3910 2.8340 0.0000 O.2 1 <1> 0.0000 12 C 6.4140 0.8350 0.0000 C.3 1 <1> 0.0000 13 C 5.5430 1.3250 0.0000 C.3 1 <1> 0.0000 14 C 6.4260 -0.1650 0.0000 C.ar 1 <1> 0.0000 15 C 7.3320 -0.6790 0.0000 C.ar 1 <1> 0.0000 16 C 7.3320 -1.7210 0.0000 C.ar 1 <1> 0.0000 17 C 6.4260 -2.2350 0.0000 C.ar 1 <1> 0.0000 18 C 5.5320 -1.7000 0.0000 C.ar 1 <1> 0.0000 19 N 4.6660 -2.2000 0.0000 N.ar 1 <1> 0.0000 20 C 3.8000 -1.7000 0.0000 C.ar 1 <1> 0.0000 21 C 2.9060 -2.2350 0.0000 C.ar 1 <1> 0.0000 22 C 2.9180 -3.2340 0.0000 C.2 1 <1> 0.0000 23 O 3.7890 -3.7240 0.0000 O.2 1 <1> 0.0000 24 O 2.0570 -3.7440 0.0000 O.3 1 <1> 0.0000 25 C 2.0000 -1.7210 0.0000 C.ar 1 <1> 0.0000 26 C 2.0000 -0.6790 0.0000 C.ar 1 <1> 0.0000 27 C 2.9060 -0.1650 0.0000 C.ar 1 <1> 0.0000 28 C 3.8000 -0.7000 0.0000 C.ar 1 <1> 0.0000 29 N 4.6660 -0.2000 0.0000 N.ar 1 <1> 0.0000 30 C 5.5320 -0.7000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 2 11 2 5 3 4 ar 6 3 9 ar 7 4 5 ar 8 4 8 1 9 5 6 ar 10 6 7 ar 11 7 9 ar 12 9 10 1 13 12 13 1 14 12 14 1 15 14 15 ar 16 14 30 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 30 ar 22 19 20 ar 23 20 21 ar 24 20 28 ar 25 21 22 1 26 21 25 ar 27 22 23 2 28 22 24 1 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CHEMBL253120 32 35 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 7.0330 -3.5720 0.0000 Cl 1 <1> 0.0000 2 C 6.1610 -3.0820 0.0000 C.ar 1 <1> 0.0000 3 C 5.2260 -3.6310 0.0000 C.ar 1 <1> 0.0000 4 C 5.2300 -4.6310 0.0000 C.3 1 <1> 0.0000 5 C 4.2860 -3.0890 0.0000 C.ar 1 <1> 0.0000 6 C 4.2950 -2.0040 0.0000 C.ar 1 <1> 0.0000 7 C 3.3930 -1.4830 0.0000 C.ar 1 <1> 0.0000 8 C 3.4010 -0.4410 0.0000 C.ar 1 <1> 0.0000 9 C 4.3110 0.0650 0.0000 C.ar 1 <1> 0.0000 10 C 4.3110 1.0650 0.0000 C.2 1 <1> 0.0000 11 C 5.1770 1.5650 0.0000 C.ar 1 <1> 0.0000 12 C 5.1610 2.6070 0.0000 C.ar 1 <1> 0.0000 13 C 6.0590 3.1350 0.0000 C.ar 1 <1> 0.0000 14 C 6.0550 4.1350 0.0000 C.3 1 <1> 0.0000 15 C 5.1870 4.6310 0.0000 C.3 1 <1> 0.0000 16 C 6.9610 2.6140 0.0000 C.ar 1 <1> 0.0000 17 C 7.8290 3.1100 0.0000 C.2 1 <1> 0.0000 18 O 7.8330 4.1100 0.0000 O.2 1 <1> 0.0000 19 O 8.6930 2.6070 0.0000 O.3 1 <1> 0.0000 20 C 9.5610 3.1040 0.0000 C.3 1 <1> 0.0000 21 C 6.9530 1.5720 0.0000 C.ar 1 <1> 0.0000 22 O 4.2890 3.0970 0.0000 O.3 1 <1> 0.0000 23 C 6.0430 1.0650 0.0000 C.ar 1 <1> 0.0000 24 C 6.0430 0.0650 0.0000 C.2 1 <1> 0.0000 25 O 6.9090 -0.4350 0.0000 O.2 1 <1> 0.0000 26 O 3.4450 1.5650 0.0000 O.2 1 <1> 0.0000 27 C 5.1770 -0.4350 0.0000 C.ar 1 <1> 0.0000 28 O 2.5400 0.0680 0.0000 O.3 1 <1> 0.0000 29 C 5.1930 -1.4760 0.0000 C.ar 1 <1> 0.0000 30 C 6.1450 -1.9970 0.0000 C.ar 1 <1> 0.0000 31 O 7.0010 -1.4800 0.0000 O.3 1 <1> 0.0000 32 C 7.8760 -1.9630 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 30 ar 4 3 4 1 5 3 5 ar 6 5 6 ar 7 6 7 ar 8 6 29 ar 9 7 8 ar 10 8 9 ar 11 8 28 1 12 9 10 1 13 9 27 ar 14 10 11 1 15 10 26 2 16 11 12 ar 17 11 23 ar 18 12 13 ar 19 12 22 1 20 13 14 1 21 13 16 ar 22 14 15 1 23 16 17 1 24 16 21 ar 25 17 18 2 26 17 19 1 27 19 20 1 28 21 23 ar 29 23 24 1 30 24 25 2 31 24 27 1 32 27 29 ar 33 29 30 ar 34 30 31 1 35 31 32 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CHEMBL400132 31 35 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 7.0330 -3.7020 0.0000 Cl 1 <1> 0.0000 2 C 6.1610 -3.2120 0.0000 C.ar 1 <1> 0.0000 3 C 5.2260 -3.7610 0.0000 C.ar 1 <1> 0.0000 4 C 5.2300 -4.7610 0.0000 C.3 1 <1> 0.0000 5 C 4.2860 -3.2190 0.0000 C.ar 1 <1> 0.0000 6 C 4.2950 -2.1340 0.0000 C.ar 1 <1> 0.0000 7 C 3.3930 -1.6130 0.0000 C.ar 1 <1> 0.0000 8 C 3.4010 -0.5710 0.0000 C.ar 1 <1> 0.0000 9 C 4.3110 -0.0650 0.0000 C.ar 1 <1> 0.0000 10 C 4.3110 0.9350 0.0000 C.2 1 <1> 0.0000 11 C 5.1770 1.4350 0.0000 C.ar 1 <1> 0.0000 12 C 5.1610 2.4770 0.0000 C.ar 1 <1> 0.0000 13 C 6.0590 3.0050 0.0000 C.ar 1 <1> 0.0000 14 C 6.9610 2.4840 0.0000 C.ar 1 <1> 0.0000 15 C 7.7280 3.1790 0.0000 C.2 1 <1> 0.0000 16 O 8.7070 2.9720 0.0000 O.2 1 <1> 0.0000 17 O 7.3060 4.1240 0.0000 O.3 1 <1> 0.0000 18 C 6.9530 1.4420 0.0000 C.ar 1 <1> 0.0000 19 C 6.2770 4.0170 0.0000 C.3 1 <1> 0.0000 20 C 5.6090 4.7610 0.0000 C.3 1 <1> 0.0000 21 O 4.2890 2.9670 0.0000 O.3 1 <1> 0.0000 22 C 6.0430 0.9350 0.0000 C.ar 1 <1> 0.0000 23 C 6.0430 -0.0650 0.0000 C.2 1 <1> 0.0000 24 O 6.9090 -0.5650 0.0000 O.2 1 <1> 0.0000 25 O 3.4450 1.4350 0.0000 O.2 1 <1> 0.0000 26 C 5.1770 -0.5650 0.0000 C.ar 1 <1> 0.0000 27 O 2.5400 -0.0610 0.0000 O.3 1 <1> 0.0000 28 C 5.1930 -1.6060 0.0000 C.ar 1 <1> 0.0000 29 C 6.1450 -2.1270 0.0000 C.ar 1 <1> 0.0000 30 O 7.0010 -1.6100 0.0000 O.3 1 <1> 0.0000 31 C 7.8760 -2.0930 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 29 ar 4 3 4 1 5 3 5 ar 6 5 6 ar 7 6 7 ar 8 6 28 ar 9 7 8 ar 10 8 9 ar 11 8 27 1 12 9 10 1 13 9 26 ar 14 10 11 1 15 10 25 2 16 11 12 ar 17 11 22 ar 18 12 13 ar 19 12 21 1 20 13 14 ar 21 13 19 1 22 14 15 1 23 14 18 ar 24 15 16 2 25 15 17 1 26 17 19 1 27 18 22 ar 28 19 20 1 29 22 23 1 30 23 24 2 31 23 26 1 32 26 28 ar 33 28 29 ar 34 29 30 1 35 30 31 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Tuberine 34 36 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.8300 4.2620 0.0000 O.3 1 <1> 0.0000 2 C 7.8080 4.4700 0.0000 C.3 1 <1> 0.0000 3 C 8.5510 3.8010 0.0000 C.3 1 <1> 0.0000 4 C 7.8820 3.0580 0.0000 C.3 1 <1> 0.0000 5 C 9.2210 4.5440 0.0000 C.3 1 <1> 0.0000 6 O 9.2950 3.1320 0.0000 O.3 1 <1> 0.0000 7 C 10.2460 3.4410 0.0000 C.2 1 <1> 0.0000 8 C 10.9890 2.7720 0.0000 C.3 1 <1> 0.0000 9 O 10.4540 4.4190 0.0000 O.2 1 <1> 0.0000 10 C 7.9130 5.4650 0.0000 C.3 1 <1> 0.0000 11 C 6.9990 5.8720 0.0000 C.3 1 <1> 0.0000 12 C 6.3300 5.1280 0.0000 C.3 1 <1> 0.0000 13 C 5.5870 5.7980 0.0000 C.3 1 <1> 0.0000 14 C 5.4640 4.6280 0.0000 C.3 1 <1> 0.0000 15 C 5.4640 3.6280 0.0000 C.3 1 <1> 0.0000 16 O 4.5980 3.1280 0.0000 O.3 1 <1> 0.0000 17 C 4.5980 2.1280 0.0000 C.ar 1 <1> 0.0000 18 C 3.7320 1.6280 0.0000 C.ar 1 <1> 0.0000 19 C 3.7320 0.6280 0.0000 C.ar 1 <1> 0.0000 20 C 4.5980 0.1280 0.0000 C.ar 1 <1> 0.0000 21 C 4.5980 -0.8720 0.0000 C.3 1 <1> 0.0000 22 C 3.7320 -1.3720 0.0000 C.3 1 <1> 0.0000 23 N 3.7320 -2.3720 0.0000 N.am 1 <1> 0.0000 24 C 2.8660 -2.8720 0.0000 C.2 1 <1> 0.0000 25 C 2.8660 -3.8720 0.0000 C.ar 1 <1> 0.0000 26 C 2.0000 -4.3720 0.0000 C.ar 1 <1> 0.0000 27 C 2.0000 -5.3720 0.0000 C.ar 1 <1> 0.0000 28 C 2.8660 -5.8720 0.0000 C.ar 1 <1> 0.0000 29 C 3.7320 -5.3720 0.0000 C.ar 1 <1> 0.0000 30 C 3.7320 -4.3720 0.0000 C.ar 1 <1> 0.0000 31 O 2.0000 -2.3720 0.0000 O.2 1 <1> 0.0000 32 C 5.4640 0.6280 0.0000 C.ar 1 <1> 0.0000 33 C 5.4640 1.6280 0.0000 C.ar 1 <1> 0.0000 34 O 4.5980 5.1280 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 2 10 1 5 3 4 1 6 3 5 1 7 3 6 1 8 6 7 1 9 7 8 1 10 7 9 2 11 10 11 1 12 11 12 1 13 12 13 1 14 12 14 1 15 14 15 1 16 14 34 1 17 15 16 1 18 16 17 1 19 17 18 ar 20 17 33 ar 21 18 19 ar 22 19 20 ar 23 20 21 1 24 20 32 ar 25 21 22 1 26 22 23 1 27 23 24 am 28 24 25 1 29 24 31 2 30 25 26 ar 31 25 30 ar 32 26 27 ar 33 27 28 ar 34 28 29 ar 35 29 30 ar 36 32 33 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Lactimidomycin 33 34 1 0 0 SMALL NO_CHARGES @ATOM 1 O 9.4130 1.8160 0.0000 O.3 1 <1> 0.0000 2 C 9.4720 0.8170 0.0000 C.3 1 <1> 0.0000 3 C 8.6370 0.2670 0.0000 C.3 1 <1> 0.0000 4 C 7.7430 0.7150 0.0000 C.2 1 <1> 0.0000 5 C 6.9080 0.1650 0.0000 C.3 1 <1> 0.0000 6 C 6.0140 0.6130 0.0000 C.3 1 <1> 0.0000 7 C 6.9670 -0.8330 0.0000 C.2 1 <1> 0.0000 8 C 6.1320 -1.3840 0.0000 C.2 1 <1> 0.0000 9 C 6.1910 -2.3820 0.0000 C.3 1 <1> 0.0000 10 C 5.2380 -0.9360 0.0000 C.3 1 <1> 0.0000 11 C 5.2150 0.1380 0.0000 C.3 1 <1> 0.0000 12 C 5.2150 1.1380 0.0000 C.2 1 <1> 0.0000 13 C 4.3490 1.6380 0.0000 C.2 1 <1> 0.0000 14 C 3.4820 1.1380 0.0000 C.2 1 <1> 0.0000 15 C 3.2240 0.1720 0.0000 C.2 1 <1> 0.0000 16 C 3.7240 -0.6940 0.0000 C.3 1 <1> 0.0000 17 C 2.8580 -1.1940 0.0000 C.3 1 <1> 0.0000 18 C 2.5990 -2.1600 0.0000 C.2 1 <1> 0.0000 19 C 3.3060 -2.8670 0.0000 C.2 1 <1> 0.0000 20 C 4.2720 -2.6080 0.0000 C.2 1 <1> 0.0000 21 O 4.9790 -3.3160 0.0000 O.2 1 <1> 0.0000 22 C 4.2380 0.3520 0.0000 C.3 1 <1> 0.0000 23 O 4.5310 -1.6430 0.0000 O.3 1 <1> 0.0000 24 O 7.6840 1.7130 0.0000 O.2 1 <1> 0.0000 25 C 10.3660 0.3690 0.0000 C.3 1 <1> 0.0000 26 C 11.2010 0.9200 0.0000 C.3 1 <1> 0.0000 27 C 12.0950 0.4710 0.0000 C.3 1 <1> 0.0000 28 C 12.9300 1.0220 0.0000 C.2 1 <1> 0.0000 29 N 12.8710 2.0200 0.0000 N.am 1 <1> 0.0000 30 C 11.9770 2.4680 0.0000 C.2 1 <1> 0.0000 31 O 11.9180 3.4660 0.0000 O.2 1 <1> 0.0000 32 O 13.8240 0.5740 0.0000 O.2 1 <1> 0.0000 33 C 11.1420 1.9180 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 25 1 4 3 4 1 5 4 5 1 6 4 24 2 7 5 6 1 8 5 7 1 9 7 8 2 10 8 9 1 11 8 10 1 12 10 11 1 13 10 23 1 14 11 12 1 15 11 22 1 16 12 13 2 17 13 14 1 18 14 15 2 19 15 16 1 20 16 17 1 21 17 18 1 22 18 19 2 23 19 20 1 24 20 21 2 25 20 23 1 26 25 26 1 27 26 27 1 28 26 33 1 29 27 28 1 30 28 29 am 31 28 32 2 32 29 30 am 33 30 31 2 34 30 33 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE jadomycin A 31 35 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.9890 1.4020 0.0000 O.3 1 <1> 0.0000 2 C 7.5730 0.5970 0.0000 C.2 1 <1> 0.0000 3 C 6.9890 -0.2070 0.0000 C.3 1 <1> 0.0000 4 C 7.6060 -0.9940 0.0000 C.3 1 <1> 0.0000 5 C 7.2330 -1.9220 0.0000 C.3 1 <1> 0.0000 6 C 8.5960 -0.8530 0.0000 C.3 1 <1> 0.0000 7 C 9.2130 -1.6400 0.0000 C.3 1 <1> 0.0000 8 N 6.0430 0.0970 0.0000 N.pl3 1 <1> 0.0000 9 C 5.1770 -0.4030 0.0000 C.2 1 <1> 0.0000 10 C 5.1930 -1.4440 0.0000 C.2 1 <1> 0.0000 11 C 4.2950 -1.9720 0.0000 C.ar 1 <1> 0.0000 12 C 4.3110 -3.0570 0.0000 C.ar 1 <1> 0.0000 13 C 3.3760 -3.6060 0.0000 C.ar 1 <1> 0.0000 14 C 2.4360 -3.0640 0.0000 C.ar 1 <1> 0.0000 15 C 2.4450 -1.9790 0.0000 C.ar 1 <1> 0.0000 16 O 5.1830 -3.5470 0.0000 O.3 1 <1> 0.0000 17 C 3.3930 -1.4510 0.0000 C.ar 1 <1> 0.0000 18 C 3.4010 -0.4100 0.0000 C.2 1 <1> 0.0000 19 O 2.5400 0.1000 0.0000 O.2 1 <1> 0.0000 20 O 5.8440 -2.2030 0.0000 O.2 1 <1> 0.0000 21 C 4.3110 0.0970 0.0000 C.2 1 <1> 0.0000 22 C 4.3110 1.0970 0.0000 C.ar 1 <1> 0.0000 23 C 3.4010 1.6040 0.0000 C.ar 1 <1> 0.0000 24 C 3.3930 2.6460 0.0000 C.ar 1 <1> 0.0000 25 C 4.2950 3.1670 0.0000 C.ar 1 <1> 0.0000 26 C 4.2990 4.1670 0.0000 C.3 1 <1> 0.0000 27 C 5.1930 2.6390 0.0000 C.ar 1 <1> 0.0000 28 O 2.5400 1.0940 0.0000 O.3 1 <1> 0.0000 29 C 5.1770 1.5970 0.0000 C.ar 1 <1> 0.0000 30 O 8.5730 0.5970 0.0000 O.2 1 <1> 0.0000 31 C 6.0430 1.0970 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 31 1 3 2 3 1 4 2 30 2 5 3 4 1 6 3 8 1 7 4 5 1 8 4 6 1 9 6 7 1 10 8 9 1 11 8 31 1 12 9 10 1 13 9 21 2 14 10 11 1 15 10 20 2 16 11 12 ar 17 11 17 ar 18 12 13 ar 19 12 16 1 20 13 14 ar 21 14 15 ar 22 15 17 ar 23 17 18 1 24 18 19 2 25 18 21 1 26 21 22 1 27 22 23 ar 28 22 29 ar 29 23 24 ar 30 23 28 1 31 24 25 ar 32 25 26 1 33 25 27 ar 34 27 29 ar 35 29 31 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE frigocyclinone 34 38 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 16 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 18 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 19 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 20 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 21 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 22 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 23 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 24 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 25 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 26 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 27 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 28 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 29 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 30 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 31 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 32 N 0.0000 0.0000 0.0000 N.3 1 <1> 0.0000 33 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 34 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 31 1 4 3 4 1 5 4 5 1 6 4 29 1 7 5 6 ar 8 5 28 ar 9 6 7 ar 10 6 27 1 11 7 8 ar 12 7 25 1 13 8 9 1 14 8 24 ar 15 9 10 1 16 9 23 2 17 10 11 ar 18 10 22 ar 19 11 12 1 20 11 19 ar 21 12 13 1 22 12 18 2 23 13 14 1 24 14 15 1 25 14 16 1 26 14 17 1 27 15 19 1 28 19 20 ar 29 20 21 ar 30 21 22 ar 31 22 25 1 32 24 28 ar 33 25 26 2 34 29 30 1 35 30 31 1 36 31 32 1 37 32 33 1 38 32 34 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Blanchaquinone 29 31 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.4140 2.6230 0.0000 O.3 1 <1> 0.0000 2 C 6.4260 1.6230 0.0000 C.ar 1 <1> 0.0000 3 C 7.3320 1.1090 0.0000 C.ar 1 <1> 0.0000 4 C 8.1960 1.6120 0.0000 C.2 1 <1> 0.0000 5 C 9.0640 1.1160 0.0000 C.3 1 <1> 0.0000 6 C 9.9280 1.6190 0.0000 C.3 1 <1> 0.0000 7 C 10.7960 1.1220 0.0000 C.3 1 <1> 0.0000 8 C 11.6600 1.6260 0.0000 C.3 1 <1> 0.0000 9 O 8.1920 2.6120 0.0000 O.2 1 <1> 0.0000 10 C 7.3320 0.0680 0.0000 C.ar 1 <1> 0.0000 11 C 8.1960 -0.4360 0.0000 C.3 1 <1> 0.0000 12 C 8.1920 -1.4360 0.0000 C.2 1 <1> 0.0000 13 O 7.3240 -1.9320 0.0000 O.2 1 <1> 0.0000 14 O 9.0560 -1.9390 0.0000 O.3 1 <1> 0.0000 15 C 9.0520 -2.9390 0.0000 C.3 1 <1> 0.0000 16 C 6.4260 -0.4460 0.0000 C.ar 1 <1> 0.0000 17 C 5.5320 0.0880 0.0000 C.ar 1 <1> 0.0000 18 C 4.6660 -0.4120 0.0000 C.2 1 <1> 0.0000 19 C 3.8000 0.0880 0.0000 C.ar 1 <1> 0.0000 20 C 2.9060 -0.4460 0.0000 C.ar 1 <1> 0.0000 21 C 2.0000 0.0680 0.0000 C.ar 1 <1> 0.0000 22 C 2.0000 1.1090 0.0000 C.ar 1 <1> 0.0000 23 C 2.9060 1.6230 0.0000 C.ar 1 <1> 0.0000 24 O 2.9180 2.6230 0.0000 O.3 1 <1> 0.0000 25 C 3.8000 1.0880 0.0000 C.ar 1 <1> 0.0000 26 C 4.6660 1.5880 0.0000 C.2 1 <1> 0.0000 27 O 4.6660 2.5880 0.0000 O.2 1 <1> 0.0000 28 O 4.6660 -1.4120 0.0000 O.2 1 <1> 0.0000 29 C 5.5320 1.0880 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 29 ar 4 3 4 1 5 3 10 ar 6 4 5 1 7 4 9 2 8 5 6 1 9 6 7 1 10 7 8 1 11 10 11 1 12 10 16 ar 13 11 12 1 14 12 13 2 15 12 14 1 16 14 15 1 17 16 17 ar 18 17 18 1 19 17 29 ar 20 18 19 1 21 18 28 2 22 19 20 ar 23 19 25 ar 24 20 21 ar 25 21 22 ar 26 22 23 ar 27 23 24 1 28 23 25 ar 29 25 26 1 30 26 27 2 31 26 29 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Bonactin 28 29 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.9150 -1.7270 0.0000 O.3 1 <1> 0.0000 2 C 5.1060 -1.1390 0.0000 C.3 1 <1> 0.0000 3 C 4.1550 -1.4480 0.0000 C.3 1 <1> 0.0000 4 C 3.4120 -0.7790 0.0000 C.3 1 <1> 0.0000 5 C 3.6200 0.1990 0.0000 C.3 1 <1> 0.0000 6 C 2.8770 0.8680 0.0000 C.3 1 <1> 0.0000 7 O 2.4610 -1.0880 0.0000 O.3 1 <1> 0.0000 8 C 5.4150 -0.1880 0.0000 C.3 1 <1> 0.0000 9 C 6.4150 -0.1880 0.0000 C.3 1 <1> 0.0000 10 C 6.7240 -1.1390 0.0000 C.3 1 <1> 0.0000 11 C 7.6750 -1.4480 0.0000 C.3 1 <1> 0.0000 12 C 7.8830 -2.4260 0.0000 C.3 1 <1> 0.0000 13 C 8.4180 -0.7790 0.0000 C.2 1 <1> 0.0000 14 O 8.2100 0.1990 0.0000 O.2 1 <1> 0.0000 15 O 9.3690 -1.0880 0.0000 O.3 1 <1> 0.0000 16 C 10.1120 -0.4190 0.0000 C.3 1 <1> 0.0000 17 C 9.9040 0.5590 0.0000 C.3 1 <1> 0.0000 18 C 11.0640 -0.7280 0.0000 C.3 1 <1> 0.0000 19 C 11.8070 -0.0590 0.0000 C.3 1 <1> 0.0000 20 C 11.7020 0.9360 0.0000 C.3 1 <1> 0.0000 21 C 12.6160 1.3420 0.0000 C.3 1 <1> 0.0000 22 C 13.2850 0.5990 0.0000 C.3 1 <1> 0.0000 23 C 14.2790 0.7040 0.0000 C.3 1 <1> 0.0000 24 C 14.6860 1.6170 0.0000 C.2 1 <1> 0.0000 25 O 14.0980 2.4260 0.0000 O.2 1 <1> 0.0000 26 O 15.6810 1.7220 0.0000 O.3 1 <1> 0.0000 27 C 14.8670 -0.1050 0.0000 C.3 1 <1> 0.0000 28 O 12.7850 -0.2670 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 8 1 5 3 4 1 6 4 5 1 7 4 7 1 8 5 6 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 13 14 2 15 13 15 1 16 15 16 1 17 16 17 1 18 16 18 1 19 18 19 1 20 19 20 1 21 19 28 1 22 20 21 1 23 21 22 1 24 22 23 1 25 22 28 1 26 23 24 1 27 23 27 1 28 24 25 2 29 24 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE fluostatin d 29 33 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 4 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 7 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 17 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 18 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 19 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 20 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 21 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 22 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 23 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 24 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 25 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 26 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 27 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 28 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 29 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 29 1 4 3 4 1 5 3 28 2 6 4 5 1 7 5 6 1 8 5 27 1 9 6 7 1 10 6 8 1 11 7 8 1 12 8 9 1 13 8 26 1 14 9 10 1 15 9 25 2 16 10 11 ar 17 10 27 ar 18 11 12 ar 19 12 13 ar 20 12 24 1 21 13 14 1 22 13 23 ar 23 14 15 ar 24 14 21 ar 25 15 16 1 26 15 18 ar 27 16 17 2 28 16 23 1 29 18 19 ar 30 19 20 ar 31 20 21 ar 32 21 22 1 33 23 27 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Furaquinocin G 29 32 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.9480 0.5950 0.0000 O.3 1 <1> 0.0000 2 C 6.8940 0.2900 0.0000 C.ar 1 <1> 0.0000 3 C 7.7600 0.7900 0.0000 C.ar 1 <1> 0.0000 4 C 7.7440 1.8320 0.0000 C.2 1 <1> 0.0000 5 C 8.6420 2.3600 0.0000 C.2 1 <1> 0.0000 6 C 8.6380 3.3600 0.0000 C.3 1 <1> 0.0000 7 C 9.5440 1.8390 0.0000 C.2 1 <1> 0.0000 8 C 9.5360 0.7970 0.0000 C.2 1 <1> 0.0000 9 O 10.3960 0.2870 0.0000 O.2 1 <1> 0.0000 10 O 10.4120 2.3360 0.0000 O.3 1 <1> 0.0000 11 C 10.4160 3.3360 0.0000 C.3 1 <1> 0.0000 12 O 6.8720 2.3220 0.0000 O.2 1 <1> 0.0000 13 C 8.6260 0.2900 0.0000 C.ar 1 <1> 0.0000 14 C 8.6260 -0.7100 0.0000 C.ar 1 <1> 0.0000 15 C 7.7600 -1.2100 0.0000 C.ar 1 <1> 0.0000 16 O 7.7600 -2.2100 0.0000 O.3 1 <1> 0.0000 17 C 6.8940 -0.7100 0.0000 C.ar 1 <1> 0.0000 18 C 5.9480 -1.0140 0.0000 C.3 1 <1> 0.0000 19 C 6.2550 -1.9660 0.0000 C.3 1 <1> 0.0000 20 C 5.1380 -1.6010 0.0000 C.3 1 <1> 0.0000 21 C 5.2410 -2.5950 0.0000 C.3 1 <1> 0.0000 22 C 4.4310 -3.1820 0.0000 C.2 1 <1> 0.0000 23 C 3.5180 -2.7730 0.0000 C.2 1 <1> 0.0000 24 C 2.7080 -3.3600 0.0000 C.3 1 <1> 0.0000 25 C 3.4150 -1.7790 0.0000 C.3 1 <1> 0.0000 26 O 2.5020 -1.3700 0.0000 O.3 1 <1> 0.0000 27 O 4.2250 -1.1920 0.0000 O.3 1 <1> 0.0000 28 C 5.3640 -0.2100 0.0000 C.3 1 <1> 0.0000 29 C 4.3640 -0.2100 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 28 1 3 2 3 ar 4 2 17 ar 5 3 4 1 6 3 13 ar 7 4 5 1 8 4 12 2 9 5 6 1 10 5 7 2 11 7 8 1 12 7 10 1 13 8 9 2 14 8 13 1 15 10 11 1 16 13 14 ar 17 14 15 ar 18 15 16 1 19 15 17 ar 20 17 18 1 21 18 19 1 22 18 20 1 23 18 28 1 24 20 21 1 25 20 27 1 26 21 22 1 27 22 23 2 28 23 24 1 29 23 25 1 30 25 26 1 31 25 27 1 32 28 29 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE FR 900452 29 32 1 0 0 SMALL NO_CHARGES @ATOM 1 S 9.2670 1.8160 0.0000 S.3 1 <1> 0.0000 2 C 10.1160 2.3440 0.0000 C.3 1 <1> 0.0000 3 C 8.3850 2.2870 0.0000 C.3 1 <1> 0.0000 4 C 7.5360 1.7580 0.0000 C.3 1 <1> 0.0000 5 C 7.5690 0.7590 0.0000 C.2 1 <1> 0.0000 6 N 6.7200 0.2300 0.0000 N.am 1 <1> 0.0000 7 C 5.8380 0.7010 0.0000 C.3 1 <1> 0.0000 8 C 5.8050 1.7010 0.0000 C.2 1 <1> 0.0000 9 C 4.9230 2.1720 0.0000 C.2 1 <1> 0.0000 10 C 4.0230 1.7350 0.0000 C.2 1 <1> 0.0000 11 C 3.3300 2.4560 0.0000 C.2 1 <1> 0.0000 12 C 3.8010 3.3380 0.0000 C.2 1 <1> 0.0000 13 O 3.5220 0.8700 0.0000 O.2 1 <1> 0.0000 14 C 4.7850 3.1620 0.0000 C.3 1 <1> 0.0000 15 C 4.9890 0.1730 0.0000 C.3 1 <1> 0.0000 16 C 4.3210 0.9170 0.0000 C.3 1 <1> 0.0000 17 C 4.6780 -0.7780 0.0000 C.3 1 <1> 0.0000 18 C 5.2620 -1.5820 0.0000 C.2 1 <1> 0.0000 19 N 4.6780 -2.3870 0.0000 N.am 1 <1> 0.0000 20 C 4.9890 -3.3380 0.0000 C.3 1 <1> 0.0000 21 C 3.7320 -2.0820 0.0000 C.ar 1 <1> 0.0000 22 C 2.8660 -2.5820 0.0000 C.ar 1 <1> 0.0000 23 C 2.0000 -2.0820 0.0000 C.ar 1 <1> 0.0000 24 C 2.0000 -1.0820 0.0000 C.ar 1 <1> 0.0000 25 C 2.8660 -0.5820 0.0000 C.ar 1 <1> 0.0000 26 O 6.2620 -1.5820 0.0000 O.2 1 <1> 0.0000 27 C 3.7320 -1.0820 0.0000 C.ar 1 <1> 0.0000 28 O 8.4510 0.2880 0.0000 O.2 1 <1> 0.0000 29 N 6.6540 2.2290 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 1 5 4 29 1 6 5 6 am 7 5 28 2 8 6 7 1 9 7 8 1 10 7 15 1 11 8 9 2 12 8 29 1 13 9 10 1 14 9 14 1 15 10 11 1 16 10 13 2 17 11 12 2 18 12 14 1 19 15 16 1 20 15 17 1 21 17 18 1 22 17 27 1 23 18 19 am 24 18 26 2 25 19 20 1 26 19 21 1 27 21 22 ar 28 21 27 ar 29 22 23 ar 30 23 24 ar 31 24 25 ar 32 25 27 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE tirandalydigin 29 32 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.6040 -0.1080 0.0000 O.3 1 <1> 0.0000 2 C 3.5830 0.1000 0.0000 C.3 1 <1> 0.0000 3 C 2.9140 0.8430 0.0000 C.3 1 <1> 0.0000 4 C 2.0000 1.2500 0.0000 C.2 1 <1> 0.0000 5 C 2.1040 2.2440 0.0000 C.2 1 <1> 0.0000 6 C 4.7080 3.0520 0.0000 C.3 1 <1> 0.0000 7 C 6.5720 2.6040 0.0000 C.3 1 <1> 0.0000 8 C 7.1170 3.4430 0.0000 C.3 1 <1> 0.0000 9 C 6.9300 1.6710 0.0000 C.3 1 <1> 0.0000 10 C 7.8960 1.4120 0.0000 C.3 1 <1> 0.0000 11 C 8.1550 0.4460 0.0000 C.2 1 <1> 0.0000 12 C 9.1210 0.1870 0.0000 C.2 1 <1> 0.0000 13 C 9.3800 -0.7790 0.0000 C.2 1 <1> 0.0000 14 C 10.3460 -1.0380 0.0000 C.2 1 <1> 0.0000 15 C 10.6050 -2.0030 0.0000 C.2 1 <1> 0.0000 16 C 11.5710 -2.2620 0.0000 C.2 1 <1> 0.0000 17 C 11.9290 -3.1960 0.0000 C.2 1 <1> 0.0000 18 N 12.9280 -3.1440 0.0000 N.am 1 <1> 0.0000 19 C 13.1860 -2.1780 0.0000 C.3 1 <1> 0.0000 20 O 11.3840 -4.0350 0.0000 O.2 1 <1> 0.0000 21 C 12.3480 -1.6330 0.0000 C.2 1 <1> 0.0000 22 O 12.2960 -0.6340 0.0000 O.2 1 <1> 0.0000 23 O 9.8980 -2.7110 0.0000 O.3 1 <1> 0.0000 24 C 9.8280 0.8940 0.0000 C.3 1 <1> 0.0000 25 C 8.6040 2.1190 0.0000 C.3 1 <1> 0.0000 26 O 6.1530 1.0410 0.0000 O.3 1 <1> 0.0000 27 O 3.9710 4.0350 0.0000 O.3 1 <1> 0.0000 28 C 4.4490 2.0860 0.0000 C.3 1 <1> 0.0000 29 C 4.1900 1.1200 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 2 3 1 4 3 4 1 5 3 28 1 6 4 5 2 7 5 6 1 8 6 7 1 9 6 27 1 10 7 8 1 11 7 9 1 12 9 10 1 13 9 26 1 14 10 11 1 15 10 25 1 16 11 12 2 17 12 13 1 18 12 24 1 19 13 14 2 20 14 15 1 21 15 16 2 22 15 23 1 23 16 17 1 24 16 21 1 25 17 18 am 26 17 20 2 27 18 19 1 28 19 21 1 29 21 22 2 30 26 28 1 31 27 28 1 32 28 29 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Watasemycin A 23 25 1 0 0 SMALL NO_CHARGES @ATOM 1 S 5.8200 1.0430 0.0000 S.3 1 <1> 0.0000 2 C 6.1290 1.9940 0.0000 C.3 1 <1> 0.0000 3 C 5.3200 2.5820 0.0000 C.3 1 <1> 0.0000 4 C 5.9080 3.3910 0.0000 C.2 1 <1> 0.0000 5 O 5.5010 4.3050 0.0000 O.2 1 <1> 0.0000 6 O 6.9020 3.2870 0.0000 O.3 1 <1> 0.0000 7 C 4.7320 3.3910 0.0000 C.3 1 <1> 0.0000 8 N 4.5110 1.9940 0.0000 N.3 1 <1> 0.0000 9 C 3.5600 2.3030 0.0000 C.3 1 <1> 0.0000 10 C 4.8200 1.0430 0.0000 C.3 1 <1> 0.0000 11 C 4.2320 0.2340 0.0000 C.3 1 <1> 0.0000 12 C 3.2320 0.2340 0.0000 C.3 1 <1> 0.0000 13 C 2.6440 1.0430 0.0000 C.3 1 <1> 0.0000 14 S 2.9230 -0.7170 0.0000 S.3 1 <1> 0.0000 15 C 3.7320 -1.3050 0.0000 C.2 1 <1> 0.0000 16 C 3.7320 -2.3050 0.0000 C.2 1 <1> 0.0000 17 C 4.5980 -2.8050 0.0000 C.2 1 <1> 0.0000 18 C 4.5980 -3.8050 0.0000 C.2 1 <1> 0.0000 19 C 3.7320 -4.3050 0.0000 C.2 1 <1> 0.0000 20 C 2.8660 -3.8050 0.0000 C.2 1 <1> 0.0000 21 C 2.8660 -2.8050 0.0000 C.2 1 <1> 0.0000 22 O 2.0000 -2.3050 0.0000 O.2 1 <1> 0.0000 23 N 4.5410 -0.7170 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 3 4 1 5 3 7 1 6 3 8 1 7 4 5 2 8 4 6 1 9 8 9 1 10 8 10 1 11 10 11 1 12 11 12 1 13 11 23 1 14 12 13 1 15 12 14 1 16 14 15 1 17 15 16 2 18 15 23 1 19 16 17 1 20 16 21 1 21 17 18 2 22 18 19 1 23 19 20 2 24 20 21 1 25 21 22 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE DC 86M 24 26 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.2750 1.4420 0.0000 O.3 1 <1> 0.0000 2 C 7.2630 2.4420 0.0000 C.2 1 <1> 0.0000 3 C 8.1230 2.9510 0.0000 C.3 1 <1> 0.0000 4 O 8.1120 3.9510 0.0000 O.3 1 <1> 0.0000 5 O 6.3910 2.9310 0.0000 O.2 1 <1> 0.0000 6 C 6.4140 0.9320 0.0000 C.3 1 <1> 0.0000 7 C 5.5430 1.4220 0.0000 C.3 1 <1> 0.0000 8 C 6.4260 -0.0680 0.0000 C.ar 1 <1> 0.0000 9 C 7.3320 -0.5820 0.0000 C.ar 1 <1> 0.0000 10 C 7.3320 -1.6240 0.0000 C.ar 1 <1> 0.0000 11 C 6.4260 -2.1380 0.0000 C.ar 1 <1> 0.0000 12 C 5.5320 -1.6030 0.0000 C.ar 1 <1> 0.0000 13 N 4.6660 -2.1030 0.0000 N.ar 1 <1> 0.0000 14 C 3.8000 -1.6030 0.0000 C.ar 1 <1> 0.0000 15 C 2.9060 -2.1380 0.0000 C.ar 1 <1> 0.0000 16 C 2.9180 -3.1380 0.0000 C.2 1 <1> 0.0000 17 O 3.7890 -3.6280 0.0000 O.2 1 <1> 0.0000 18 O 2.0570 -3.6480 0.0000 O.3 1 <1> 0.0000 19 C 2.0000 -1.6240 0.0000 C.ar 1 <1> 0.0000 20 C 2.0000 -0.5820 0.0000 C.ar 1 <1> 0.0000 21 C 2.9060 -0.0680 0.0000 C.ar 1 <1> 0.0000 22 C 3.8000 -0.6030 0.0000 C.ar 1 <1> 0.0000 23 N 4.6660 -0.1030 0.0000 N.ar 1 <1> 0.0000 24 C 5.5320 -0.6030 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 5 2 5 3 4 1 6 6 7 1 7 6 8 1 8 8 9 ar 9 8 24 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 12 24 ar 15 13 14 ar 16 14 15 ar 17 14 22 ar 18 15 16 1 19 15 19 ar 20 16 17 2 21 16 18 1 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic PS 8 21 22 1 0 0 SMALL NO_CHARGES @ATOM 1 S 7.2190 -0.0200 0.0000 S.3 1 <1> 0.0000 2 C 7.7190 0.8460 0.0000 C.2 1 <1> 0.0000 3 C 8.7190 0.8460 0.0000 C.2 1 <1> 0.0000 4 N 9.2190 1.7120 0.0000 N.am 1 <1> 0.0000 5 C 10.2190 1.7120 0.0000 C.2 1 <1> 0.0000 6 C 10.7190 2.5780 0.0000 C.3 1 <1> 0.0000 7 O 10.7190 0.8460 0.0000 O.2 1 <1> 0.0000 8 C 6.2190 -0.0200 0.0000 C.2 1 <1> 0.0000 9 C 5.6310 -0.8290 0.0000 C.2 1 <1> 0.0000 10 C 5.9400 -1.7800 0.0000 C.2 1 <1> 0.0000 11 O 5.2710 -2.5230 0.0000 O.2 1 <1> 0.0000 12 O 6.9190 -1.9880 0.0000 O.3 1 <1> 0.0000 13 N 4.6800 -0.5200 0.0000 N.am 1 <1> 0.0000 14 C 3.6720 -0.5240 0.0000 C.2 1 <1> 0.0000 15 C 3.6720 0.4840 0.0000 C.3 1 <1> 0.0000 16 C 2.9660 1.1920 0.0000 C.3 1 <1> 0.0000 17 C 3.2270 2.1580 0.0000 C.3 1 <1> 0.0000 18 C 2.0000 0.9360 0.0000 C.3 1 <1> 0.0000 19 O 2.9660 -1.2330 0.0000 O.2 1 <1> 0.0000 20 C 4.6800 0.4800 0.0000 C.3 1 <1> 0.0000 21 C 5.6310 0.7890 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 2 3 2 4 3 4 1 5 4 5 am 6 5 6 1 7 5 7 2 8 8 9 2 9 8 21 1 10 9 10 1 11 9 13 1 12 10 11 2 13 10 12 1 14 13 14 am 15 13 20 1 16 14 15 1 17 14 19 2 18 15 16 1 19 15 20 1 20 16 17 1 21 16 18 1 22 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Thiazostatin A 22 24 1 0 0 SMALL NO_CHARGES @ATOM 1 S 5.8200 1.0430 0.0000 S.3 1 <1> 0.0000 2 C 6.1290 1.9940 0.0000 C.3 1 <1> 0.0000 3 C 5.3200 2.5820 0.0000 C.3 1 <1> 0.0000 4 C 5.9080 3.3910 0.0000 C.2 1 <1> 0.0000 5 O 5.5010 4.3050 0.0000 O.2 1 <1> 0.0000 6 O 6.9020 3.2870 0.0000 O.3 1 <1> 0.0000 7 C 4.7320 3.3910 0.0000 C.3 1 <1> 0.0000 8 N 4.5110 1.9940 0.0000 N.3 1 <1> 0.0000 9 C 3.5600 2.3030 0.0000 C.3 1 <1> 0.0000 10 C 4.8200 1.0430 0.0000 C.3 1 <1> 0.0000 11 C 4.2320 0.2340 0.0000 C.3 1 <1> 0.0000 12 C 3.2320 0.2340 0.0000 C.3 1 <1> 0.0000 13 S 2.9230 -0.7170 0.0000 S.3 1 <1> 0.0000 14 C 3.7320 -1.3050 0.0000 C.2 1 <1> 0.0000 15 C 3.7320 -2.3050 0.0000 C.2 1 <1> 0.0000 16 C 4.5980 -2.8050 0.0000 C.2 1 <1> 0.0000 17 C 4.5980 -3.8050 0.0000 C.2 1 <1> 0.0000 18 C 3.7320 -4.3050 0.0000 C.2 1 <1> 0.0000 19 C 2.8660 -3.8050 0.0000 C.2 1 <1> 0.0000 20 C 2.8660 -2.8050 0.0000 C.2 1 <1> 0.0000 21 O 2.0000 -2.3050 0.0000 O.2 1 <1> 0.0000 22 N 4.5410 -0.7170 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 3 4 1 5 3 7 1 6 3 8 1 7 4 5 2 8 4 6 1 9 8 9 1 10 8 10 1 11 10 11 1 12 11 12 1 13 11 22 1 14 12 13 1 15 13 14 1 16 14 15 2 17 14 22 1 18 15 16 1 19 15 20 1 20 16 17 2 21 17 18 1 22 18 19 2 23 19 20 1 24 20 21 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE frenolicin 25 28 1 0 0 SMALL NO_CHARGES @ATOM 1 C -3.7320 2.0000 0.0000 C.3 1 <1> 0.0000 2 C -3.2320 2.8660 0.0000 C.3 1 <1> 0.0000 3 C -2.2320 2.8660 0.0000 C.3 1 <1> 0.0000 4 C -1.7320 2.0000 0.0000 C.3 1 <1> 0.0000 5 O -2.5980 1.5000 0.0000 O.3 1 <1> 0.0000 6 C -2.5980 0.5000 0.0000 C.3 1 <1> 0.0000 7 C -1.7320 0.0000 0.0000 C.3 1 <1> 0.0000 8 C -0.8660 0.5000 0.0000 C.3 1 <1> 0.0000 9 O 0.0000 1.0000 0.0000 O.3 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 11 O 0.0000 -1.0000 0.0000 O.2 1 <1> 0.0000 12 C 0.8660 0.5000 0.0000 C.ar 1 <1> 0.0000 13 C 1.7320 0.0000 0.0000 C.ar 1 <1> 0.0000 14 C 2.5980 0.5000 0.0000 C.ar 1 <1> 0.0000 15 C 2.5980 1.5000 0.0000 C.ar 1 <1> 0.0000 16 C 1.7320 2.0000 0.0000 C.ar 1 <1> 0.0000 17 O 1.7320 3.0000 0.0000 O.3 1 <1> 0.0000 18 C 0.8660 1.5000 0.0000 C.ar 1 <1> 0.0000 19 C 0.0000 2.0000 0.0000 C.2 1 <1> 0.0000 20 O 0.0000 3.0000 0.0000 O.2 1 <1> 0.0000 21 C -3.5980 0.5000 0.0000 C.3 1 <1> 0.0000 22 C -4.0980 -0.3660 0.0000 C.2 1 <1> 0.0000 23 O -5.0980 -0.3660 0.0000 O.2 1 <1> 0.0000 24 O -3.5980 -1.2320 0.0000 O.3 1 <1> 0.0000 25 C -0.8660 1.5000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 25 1 6 5 6 1 7 6 7 1 8 6 21 1 9 7 8 1 10 8 9 1 11 8 10 1 12 8 25 1 13 9 25 1 14 10 11 2 15 10 12 1 16 12 13 ar 17 12 18 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar 21 16 17 1 22 16 18 ar 23 18 19 1 24 19 20 2 25 19 25 1 26 21 22 1 27 22 23 2 28 22 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic PS 7 20 21 1 0 0 SMALL NO_CHARGES @ATOM 1 S 7.2190 -0.0200 0.0000 S.3 1 <1> 0.0000 2 C 7.7190 0.8460 0.0000 C.2 1 <1> 0.0000 3 C 8.7190 0.8460 0.0000 C.2 1 <1> 0.0000 4 N 9.2190 1.7120 0.0000 N.am 1 <1> 0.0000 5 C 10.2190 1.7120 0.0000 C.2 1 <1> 0.0000 6 C 10.7190 2.5780 0.0000 C.3 1 <1> 0.0000 7 O 10.7190 0.8460 0.0000 O.2 1 <1> 0.0000 8 C 6.2190 -0.0200 0.0000 C.2 1 <1> 0.0000 9 C 5.6310 -0.8290 0.0000 C.2 1 <1> 0.0000 10 C 5.9400 -1.7800 0.0000 C.2 1 <1> 0.0000 11 O 5.2710 -2.5230 0.0000 O.2 1 <1> 0.0000 12 O 6.9190 -1.9880 0.0000 O.3 1 <1> 0.0000 13 N 4.6800 -0.5200 0.0000 N.am 1 <1> 0.0000 14 C 3.6720 -0.5240 0.0000 C.2 1 <1> 0.0000 15 C 3.6720 0.4840 0.0000 C.3 1 <1> 0.0000 16 C 2.9660 1.1920 0.0000 C.3 1 <1> 0.0000 17 C 2.0000 0.9360 0.0000 C.3 1 <1> 0.0000 18 O 2.9660 -1.2330 0.0000 O.2 1 <1> 0.0000 19 C 4.6800 0.4800 0.0000 C.3 1 <1> 0.0000 20 C 5.6310 0.7890 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 2 3 2 4 3 4 1 5 4 5 am 6 5 6 1 7 5 7 2 8 8 9 2 9 8 20 1 10 9 10 1 11 9 13 1 12 10 11 2 13 10 12 1 14 13 14 am 15 13 19 1 16 14 15 1 17 14 18 2 18 15 16 1 19 15 19 1 20 16 17 1 21 19 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE ferroverdin C 23 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 10.8950 0.7330 0.0000 O.3 1 <1> 0.0000 2 C 10.8950 2.2000 0.0000 C.2 1 <1> 0.0000 3 C 12.1650 2.9330 0.0000 C.2 1 <1> 0.0000 4 C 12.1650 4.4000 0.0000 C.2 1 <1> 0.0000 5 C 10.8950 5.1330 0.0000 C.ar 1 <1> 0.0000 6 C 10.8950 6.6000 0.0000 C.ar 1 <1> 0.0000 7 C 9.6240 7.3330 0.0000 C.ar 1 <1> 0.0000 8 C 8.3540 6.6000 0.0000 C.ar 1 <1> 0.0000 9 C 8.3540 5.1330 0.0000 C.ar 1 <1> 0.0000 10 O 7.0840 7.3330 0.0000 O.3 1 <1> 0.0000 11 C 5.8140 6.6000 0.0000 C.2 1 <1> 0.0000 12 C 4.5440 7.3330 0.0000 C.2 1 <1> 0.0000 13 C 4.5440 8.8000 0.0000 C.2 1 <1> 0.0000 14 C 3.2740 9.5330 0.0000 C.2 1 <1> 0.0000 15 C 2.0030 8.8000 0.0000 C.2 1 <1> 0.0000 16 C 2.0030 7.3330 0.0000 C.2 1 <1> 0.0000 17 O 0.7330 9.5330 0.0000 O.2 1 <1> 0.0000 18 N 3.2740 11.0000 0.0000 N.2 1 <1> 0.0000 19 O 2.0030 11.7330 0.0000 O.3 1 <1> 0.0000 20 C 3.2740 6.6000 0.0000 C.2 1 <1> 0.0000 21 O 5.8140 5.1330 0.0000 O.2 1 <1> 0.0000 22 C 9.6240 4.4000 0.0000 C.ar 1 <1> 0.0000 23 O 9.6240 2.9330 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 23 2 4 3 4 2 5 4 5 1 6 5 6 ar 7 5 22 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 10 1 12 9 22 ar 13 10 11 1 14 11 12 1 15 11 21 2 16 12 13 2 17 12 20 1 18 13 14 1 19 14 15 1 20 14 18 2 21 15 16 1 22 15 17 2 23 16 20 2 24 18 19 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Reductiomycin 21 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4530 2.2730 0.0000 O.3 1 <1> 0.0000 2 C 5.1440 1.3220 0.0000 C.2 1 <1> 0.0000 3 C 5.9530 0.7340 0.0000 C.2 1 <1> 0.0000 4 C 5.9530 -0.2660 0.0000 C.2 1 <1> 0.0000 5 C 5.0870 -0.7660 0.0000 C.2 1 <1> 0.0000 6 C 5.0870 -1.7660 0.0000 C.2 1 <1> 0.0000 7 N 4.2210 -2.2660 0.0000 N.am 1 <1> 0.0000 8 C 4.2210 -3.2660 0.0000 C.2 1 <1> 0.0000 9 C 5.0300 -3.8540 0.0000 C.2 1 <1> 0.0000 10 C 4.7210 -4.8050 0.0000 C.3 1 <1> 0.0000 11 C 3.7210 -4.8050 0.0000 C.3 1 <1> 0.0000 12 O 5.9810 -3.5450 0.0000 O.2 1 <1> 0.0000 13 C 3.4120 -3.8540 0.0000 C.2 1 <1> 0.0000 14 O 2.4610 -3.5450 0.0000 O.3 1 <1> 0.0000 15 O 5.9530 -2.2660 0.0000 O.2 1 <1> 0.0000 16 C 6.7620 1.3220 0.0000 C.3 1 <1> 0.0000 17 C 6.4530 2.2730 0.0000 C.3 1 <1> 0.0000 18 O 7.0410 3.0820 0.0000 O.3 1 <1> 0.0000 19 C 6.6340 3.9960 0.0000 C.2 1 <1> 0.0000 20 C 7.2220 4.8050 0.0000 C.3 1 <1> 0.0000 21 O 5.6390 4.1000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 17 1 3 2 3 2 4 3 4 1 5 3 16 1 6 4 5 2 7 5 6 1 8 6 7 am 9 6 15 2 10 7 8 1 11 8 9 1 12 8 13 2 13 9 10 1 14 9 12 2 15 10 11 1 16 11 13 1 17 13 14 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 19 21 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic PS 6 21 22 1 0 0 SMALL NO_CHARGES @ATOM 1 S 7.2190 -0.0200 0.0000 S.3 1 <1> 0.0000 2 C 7.7190 0.8460 0.0000 C.3 1 <1> 0.0000 3 C 8.7190 0.8460 0.0000 C.3 1 <1> 0.0000 4 N 9.2190 1.7120 0.0000 N.am 1 <1> 0.0000 5 C 10.2190 1.7120 0.0000 C.2 1 <1> 0.0000 6 C 10.7190 2.5780 0.0000 C.3 1 <1> 0.0000 7 O 10.7190 0.8460 0.0000 O.2 1 <1> 0.0000 8 C 6.2190 -0.0200 0.0000 C.2 1 <1> 0.0000 9 C 5.6310 -0.8290 0.0000 C.2 1 <1> 0.0000 10 C 5.9400 -1.7800 0.0000 C.2 1 <1> 0.0000 11 O 5.2710 -2.5230 0.0000 O.2 1 <1> 0.0000 12 O 6.9190 -1.9880 0.0000 O.3 1 <1> 0.0000 13 N 4.6800 -0.5200 0.0000 N.am 1 <1> 0.0000 14 C 3.6720 -0.5240 0.0000 C.2 1 <1> 0.0000 15 C 3.6720 0.4840 0.0000 C.3 1 <1> 0.0000 16 C 2.9660 1.1920 0.0000 C.3 1 <1> 0.0000 17 C 2.0000 0.9360 0.0000 C.3 1 <1> 0.0000 18 C 3.2270 2.1580 0.0000 C.3 1 <1> 0.0000 19 O 2.9660 -1.2330 0.0000 O.2 1 <1> 0.0000 20 C 4.6800 0.4800 0.0000 C.3 1 <1> 0.0000 21 C 5.6310 0.7890 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 3 4 1 5 4 5 am 6 5 6 1 7 5 7 2 8 8 9 2 9 8 21 1 10 9 10 1 11 9 13 1 12 10 11 2 13 10 12 1 14 13 14 am 15 13 20 1 16 14 15 1 17 14 19 2 18 15 16 1 19 15 20 1 20 16 17 1 21 16 18 1 22 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Pyochelin 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 S 5.3670 2.4100 0.0000 S.3 1 <1> 0.0000 2 C 4.5580 2.9980 0.0000 C.3 1 <1> 0.0000 3 C 3.7490 2.4100 0.0000 C.3 1 <1> 0.0000 4 C 2.7980 2.7190 0.0000 C.2 1 <1> 0.0000 5 O 2.0540 2.0500 0.0000 O.2 1 <1> 0.0000 6 O 2.5900 3.6970 0.0000 O.3 1 <1> 0.0000 7 N 4.0580 1.4590 0.0000 N.3 1 <1> 0.0000 8 C 3.4700 0.6500 0.0000 C.3 1 <1> 0.0000 9 C 5.0580 1.4590 0.0000 C.3 1 <1> 0.0000 10 C 5.6450 0.6500 0.0000 C.3 1 <1> 0.0000 11 C 6.6450 0.6500 0.0000 C.3 1 <1> 0.0000 12 S 6.9540 -0.3010 0.0000 S.3 1 <1> 0.0000 13 C 6.1450 -0.8890 0.0000 C.2 1 <1> 0.0000 14 C 6.1450 -1.8890 0.0000 C.2 1 <1> 0.0000 15 C 7.0110 -2.3890 0.0000 C.2 1 <1> 0.0000 16 C 7.0110 -3.3890 0.0000 C.2 1 <1> 0.0000 17 C 6.1450 -3.8890 0.0000 C.2 1 <1> 0.0000 18 C 5.2790 -3.3890 0.0000 C.2 1 <1> 0.0000 19 C 5.2790 -2.3890 0.0000 C.2 1 <1> 0.0000 20 O 4.4130 -1.8890 0.0000 O.2 1 <1> 0.0000 21 N 5.3360 -0.3010 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 2 7 4 6 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 1 12 10 21 1 13 11 12 1 14 12 13 1 15 13 14 2 16 13 21 1 17 14 15 1 18 14 19 1 19 15 16 2 20 16 17 1 21 17 18 2 22 18 19 1 23 19 20 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Porothramycin A 25 27 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.8550 1.7900 0.0000 O.3 1 <1> 0.0000 2 C 8.2890 0.8890 0.0000 C.3 1 <1> 0.0000 3 C 7.6650 0.1070 0.0000 C.3 1 <1> 0.0000 4 C 6.6750 0.1930 0.0000 C.3 1 <1> 0.0000 5 C 6.2850 -0.7210 0.0000 C.2 1 <1> 0.0000 6 C 5.3100 -0.9440 0.0000 C.2 1 <1> 0.0000 7 C 4.6300 -0.2100 0.0000 C.2 1 <1> 0.0000 8 C 3.6550 -0.4330 0.0000 C.2 1 <1> 0.0000 9 N 2.9750 0.3000 0.0000 N.am 1 <1> 0.0000 10 C 3.2700 1.2560 0.0000 C.3 1 <1> 0.0000 11 C 2.0000 0.0780 0.0000 C.3 1 <1> 0.0000 12 O 3.3600 -1.3880 0.0000 O.2 1 <1> 0.0000 13 C 7.0330 -1.3760 0.0000 C.2 1 <1> 0.0000 14 N 7.8880 -0.8680 0.0000 N.am 1 <1> 0.0000 15 C 8.7890 -1.3020 0.0000 C.2 1 <1> 0.0000 16 C 9.6900 -0.8680 0.0000 C.ar 1 <1> 0.0000 17 C 10.4420 -1.5880 0.0000 C.ar 1 <1> 0.0000 18 C 11.4400 -1.2890 0.0000 C.ar 1 <1> 0.0000 19 C 11.6720 -0.2730 0.0000 C.ar 1 <1> 0.0000 20 C 10.9030 0.4290 0.0000 C.ar 1 <1> 0.0000 21 O 11.1140 1.4070 0.0000 O.3 1 <1> 0.0000 22 C 12.0660 1.7120 0.0000 C.3 1 <1> 0.0000 23 C 9.9120 0.1070 0.0000 C.ar 1 <1> 0.0000 24 O 8.7890 -2.3020 0.0000 O.2 1 <1> 0.0000 25 N 9.2890 0.8890 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 25 1 4 3 4 1 5 3 14 1 6 4 5 1 7 5 6 1 8 5 13 2 9 6 7 2 10 7 8 1 11 8 9 am 12 8 12 2 13 9 10 1 14 9 11 1 15 13 14 1 16 14 15 am 17 15 16 1 18 15 24 2 19 16 17 ar 20 16 23 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 1 25 20 23 ar 26 21 22 1 27 23 25 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Benzylpenicillin 23 25 1 0 0 SMALL NO_CHARGES @ATOM 1 S 9.2360 1.2970 0.0000 S.3 1 <1> 0.0000 2 C 9.8240 0.4880 0.0000 C.3 1 <1> 0.0000 3 C 10.6330 -0.0990 0.0000 C.3 1 <1> 0.0000 4 C 10.6330 1.0760 0.0000 C.3 1 <1> 0.0000 5 C 9.2360 -0.3210 0.0000 C.3 1 <1> 0.0000 6 C 9.5460 -1.2720 0.0000 C.2 1 <1> 0.0000 7 O 10.5240 -1.4800 0.0000 O.2 1 <1> 0.0000 8 O 8.8760 -2.0150 0.0000 O.3 1 <1> 0.0000 9 N 8.2850 -0.0120 0.0000 N.am 1 <1> 0.0000 10 C 7.2770 -0.0160 0.0000 C.2 1 <1> 0.0000 11 C 7.2770 0.9920 0.0000 C.3 1 <1> 0.0000 12 N 6.5720 1.7010 0.0000 N.am 1 <1> 0.0000 13 C 5.6050 1.4440 0.0000 C.2 1 <1> 0.0000 14 C 4.8990 2.1530 0.0000 C.3 1 <1> 0.0000 15 C 3.9330 1.8960 0.0000 C.ar 1 <1> 0.0000 16 C 3.2270 2.6040 0.0000 C.ar 1 <1> 0.0000 17 C 2.2610 2.3480 0.0000 C.ar 1 <1> 0.0000 18 C 2.0000 1.3820 0.0000 C.ar 1 <1> 0.0000 19 C 2.7060 0.6740 0.0000 C.ar 1 <1> 0.0000 20 C 3.6720 0.9310 0.0000 C.ar 1 <1> 0.0000 21 O 5.3440 0.4790 0.0000 O.2 1 <1> 0.0000 22 O 6.5720 -0.7240 0.0000 O.2 1 <1> 0.0000 23 C 8.2850 0.9880 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 23 1 3 2 3 1 4 2 4 1 5 2 5 1 6 5 6 1 7 5 9 1 8 6 7 2 9 6 8 1 10 9 10 am 11 9 23 1 12 10 11 1 13 10 22 2 14 11 12 1 15 11 23 1 16 12 13 am 17 13 14 1 18 13 21 2 19 14 15 1 20 15 16 ar 21 15 20 ar 22 16 17 ar 23 17 18 ar 24 18 19 ar 25 19 20 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE PS-5 20 21 1 0 0 SMALL NO_CHARGES @ATOM 1 S 7.2190 -0.0200 0.0000 S.3 1 <1> 0.0000 2 C 7.7190 0.8460 0.0000 C.3 1 <1> 0.0000 3 C 8.7190 0.8460 0.0000 C.3 1 <1> 0.0000 4 N 9.2190 1.7120 0.0000 N.am 1 <1> 0.0000 5 C 10.2190 1.7120 0.0000 C.2 1 <1> 0.0000 6 C 10.7190 2.5780 0.0000 C.3 1 <1> 0.0000 7 O 10.7190 0.8460 0.0000 O.2 1 <1> 0.0000 8 C 6.2190 -0.0200 0.0000 C.2 1 <1> 0.0000 9 C 5.6310 -0.8290 0.0000 C.2 1 <1> 0.0000 10 C 5.9400 -1.7800 0.0000 C.2 1 <1> 0.0000 11 O 5.2710 -2.5230 0.0000 O.2 1 <1> 0.0000 12 O 6.9190 -1.9880 0.0000 O.3 1 <1> 0.0000 13 N 4.6800 -0.5200 0.0000 N.am 1 <1> 0.0000 14 C 3.6720 -0.5240 0.0000 C.2 1 <1> 0.0000 15 C 3.6720 0.4840 0.0000 C.3 1 <1> 0.0000 16 C 2.9660 1.1920 0.0000 C.3 1 <1> 0.0000 17 C 2.0000 0.9360 0.0000 C.3 1 <1> 0.0000 18 O 2.9660 -1.2330 0.0000 O.2 1 <1> 0.0000 19 C 4.6800 0.4800 0.0000 C.3 1 <1> 0.0000 20 C 5.6310 0.7890 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 3 4 1 5 4 5 am 6 5 6 1 7 5 7 2 8 8 9 2 9 8 20 1 10 9 10 1 11 9 13 1 12 10 11 2 13 10 12 1 14 13 14 am 15 13 19 1 16 14 15 1 17 14 18 2 18 15 16 1 19 15 19 1 20 16 17 1 21 19 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Juglorin 27 30 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.7010 -0.8670 0.0000 O.3 1 <1> 0.0000 2 C 9.4780 -0.2380 0.0000 C.3 1 <1> 0.0000 3 C 9.1200 0.6960 0.0000 C.3 1 <1> 0.0000 4 C 7.2550 1.1430 0.0000 C.3 1 <1> 0.0000 5 C 4.6520 0.3350 0.0000 C.3 1 <1> 0.0000 6 C 4.5470 -0.6590 0.0000 C.2 1 <1> 0.0000 7 C 3.6950 -1.2580 0.0000 C.2 1 <1> 0.0000 8 C 3.7960 -2.2950 0.0000 C.2 1 <1> 0.0000 9 C 2.9090 -2.9190 0.0000 C.2 1 <1> 0.0000 10 C 3.0140 -3.9990 0.0000 C.2 1 <1> 0.0000 11 C 4.0050 -4.4400 0.0000 C.2 1 <1> 0.0000 12 C 4.8780 -3.7960 0.0000 C.2 1 <1> 0.0000 13 O 5.7960 -4.1920 0.0000 O.2 1 <1> 0.0000 14 O 2.0000 -2.5020 0.0000 O.2 1 <1> 0.0000 15 C 4.7480 -2.7190 0.0000 C.2 1 <1> 0.0000 16 C 5.5860 -2.1000 0.0000 C.2 1 <1> 0.0000 17 O 6.5040 -2.4960 0.0000 O.2 1 <1> 0.0000 18 C 5.4610 -1.0660 0.0000 C.3 1 <1> 0.0000 19 O 7.1760 2.6040 0.0000 O.3 1 <1> 0.0000 20 C 6.1820 2.7080 0.0000 C.2 1 <1> 0.0000 21 C 5.6820 3.5740 0.0000 C.3 1 <1> 0.0000 22 C 6.1820 4.4400 0.0000 C.3 1 <1> 0.0000 23 C 5.7750 1.7950 0.0000 C.2 1 <1> 0.0000 24 C 4.7970 1.5870 0.0000 C.3 1 <1> 0.0000 25 O 10.2710 -0.8470 0.0000 O.3 1 <1> 0.0000 26 O 10.4690 -0.1080 0.0000 O.3 1 <1> 0.0000 27 C 6.9960 0.1770 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 27 1 3 2 3 1 4 2 25 1 5 2 26 1 6 3 4 1 7 4 5 1 8 4 19 1 9 5 6 1 10 6 7 2 11 6 18 1 12 7 8 1 13 8 9 1 14 8 15 2 15 9 10 1 16 9 14 2 17 10 11 2 18 11 12 1 19 12 13 2 20 12 15 1 21 15 16 1 22 16 17 2 23 16 18 1 24 18 27 1 25 19 20 1 26 20 21 1 27 20 23 2 28 21 22 1 29 23 24 1 30 23 27 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Nanaomycin E 23 26 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6600 -0.4540 0.0000 O.3 1 <1> 0.0000 2 C 4.6600 0.5460 0.0000 C.3 1 <1> 0.0000 3 C 4.6600 1.5460 0.0000 C.2 1 <1> 0.0000 4 C 5.5260 2.0460 0.0000 C.ar 1 <1> 0.0000 5 C 5.5100 3.0880 0.0000 C.ar 1 <1> 0.0000 6 C 6.4080 3.6160 0.0000 C.ar 1 <1> 0.0000 7 C 7.3100 3.0950 0.0000 C.ar 1 <1> 0.0000 8 C 7.3020 2.0530 0.0000 C.ar 1 <1> 0.0000 9 O 8.1620 1.5430 0.0000 O.3 1 <1> 0.0000 10 C 6.3920 1.5460 0.0000 C.ar 1 <1> 0.0000 11 C 6.3920 0.5460 0.0000 C.2 1 <1> 0.0000 12 O 7.2580 0.0460 0.0000 O.2 1 <1> 0.0000 13 O 3.7940 2.0460 0.0000 O.2 1 <1> 0.0000 14 C 3.7500 0.0390 0.0000 C.3 1 <1> 0.0000 15 C 3.7420 -1.0020 0.0000 C.3 1 <1> 0.0000 16 C 2.8740 -1.4990 0.0000 C.3 1 <1> 0.0000 17 C 2.8700 -2.4990 0.0000 C.2 1 <1> 0.0000 18 O 3.7340 -3.0020 0.0000 O.2 1 <1> 0.0000 19 O 2.0020 -2.9960 0.0000 O.3 1 <1> 0.0000 20 O 4.6440 -1.5230 0.0000 O.3 1 <1> 0.0000 21 C 5.5420 -0.9950 0.0000 C.3 1 <1> 0.0000 22 C 6.4140 -1.4850 0.0000 C.3 1 <1> 0.0000 23 C 5.5260 0.0460 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 23 1 3 2 3 1 4 2 14 1 5 2 23 1 6 3 4 1 7 3 13 2 8 4 5 ar 9 4 10 ar 10 5 6 ar 11 6 7 ar 12 7 8 ar 13 8 9 1 14 8 10 ar 15 10 11 1 16 11 12 2 17 11 23 1 18 14 15 1 19 15 16 1 20 15 20 1 21 16 17 1 22 17 18 2 23 17 19 1 24 20 21 1 25 21 22 1 26 21 23 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE RK 286D 33 39 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.6360 -3.6790 0.0000 O.3 1 <1> 0.0000 2 C 6.6290 -3.5630 0.0000 C.3 1 <1> 0.0000 3 C 7.2260 -4.3660 0.0000 C.3 1 <1> 0.0000 4 C 7.0260 -2.6460 0.0000 C.3 1 <1> 0.0000 5 C 6.4300 -1.8430 0.0000 C.3 1 <1> 0.0000 6 C 5.4360 -1.9580 0.0000 C.3 1 <1> 0.0000 7 O 6.8270 -0.9250 0.0000 O.3 1 <1> 0.0000 8 O 8.0190 -2.5300 0.0000 O.3 1 <1> 0.0000 9 C 5.0390 -2.8760 0.0000 C.3 1 <1> 0.0000 10 C 4.0460 -2.9910 0.0000 C.3 1 <1> 0.0000 11 C 3.6310 -3.9400 0.0000 C.3 1 <1> 0.0000 12 C 2.6010 -4.0470 0.0000 C.2 1 <1> 0.0000 13 C 2.0000 -3.2040 0.0000 C.2 1 <1> 0.0000 14 C 2.4360 -2.2650 0.0000 C.2 1 <1> 0.0000 15 N 2.0310 -1.3580 0.0000 N.2 1 <1> 0.0000 16 C 2.7680 -0.6900 0.0000 C.2 1 <1> 0.0000 17 C 2.7680 0.3100 0.0000 C.2 1 <1> 0.0000 18 C 3.6340 0.8100 0.0000 C.2 1 <1> 0.0000 19 C 3.4250 1.7810 0.0000 C.2 1 <1> 0.0000 20 C 4.0460 2.6100 0.0000 C.2 1 <1> 0.0000 21 C 3.6310 3.5590 0.0000 C.2 1 <1> 0.0000 22 C 2.6010 3.6660 0.0000 C.3 1 <1> 0.0000 23 C 2.0000 2.8230 0.0000 C.3 1 <1> 0.0000 24 O 4.2220 4.3660 0.0000 O.2 1 <1> 0.0000 25 C 2.4360 1.8840 0.0000 C.2 1 <1> 0.0000 26 C 4.5000 0.3100 0.0000 C.2 1 <1> 0.0000 27 C 5.4470 0.6140 0.0000 C.2 1 <1> 0.0000 28 N 6.0300 -0.1900 0.0000 N.2 1 <1> 0.0000 29 C 5.4470 -0.9950 0.0000 C.2 1 <1> 0.0000 30 C 4.5000 -0.6900 0.0000 C.2 1 <1> 0.0000 31 N 2.0310 0.9770 0.0000 N.2 1 <1> 0.0000 32 C 3.6340 -1.1900 0.0000 C.2 1 <1> 0.0000 33 C 3.4250 -2.1620 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 8 1 7 5 6 1 8 5 7 1 9 6 9 1 10 9 10 1 11 10 11 1 12 10 33 1 13 11 12 1 14 12 13 2 15 13 14 1 16 14 15 2 17 14 33 1 18 15 16 1 19 16 17 2 20 16 32 1 21 17 18 1 22 17 31 1 23 18 19 1 24 18 26 2 25 19 20 2 26 19 25 1 27 20 21 1 28 21 22 1 29 21 24 2 30 22 23 1 31 23 25 1 32 25 31 2 33 26 27 1 34 26 30 1 35 27 28 2 36 28 29 1 37 29 30 2 38 30 32 1 39 32 33 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Dioxolamycin 18 19 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.2760 0.6500 0.0000 O.3 1 <1> 0.0000 2 C 7.8600 -0.1550 0.0000 C.3 1 <1> 0.0000 3 C 8.6690 -0.7430 0.0000 C.2 1 <1> 0.0000 4 N 8.5640 -1.7370 0.0000 N.am 1 <1> 0.0000 5 O 9.5820 -0.3360 0.0000 O.2 1 <1> 0.0000 6 C 8.6690 0.4330 0.0000 C.3 1 <1> 0.0000 7 O 7.2760 -0.9600 0.0000 O.3 1 <1> 0.0000 8 C 6.3300 -0.6550 0.0000 C.3 1 <1> 0.0000 9 C 5.4640 -1.1550 0.0000 C.2 1 <1> 0.0000 10 C 4.5980 -0.6550 0.0000 C.2 1 <1> 0.0000 11 C 3.7320 -1.1550 0.0000 C.2 1 <1> 0.0000 12 O 3.7320 -2.1550 0.0000 O.2 1 <1> 0.0000 13 O 2.8660 -0.6550 0.0000 O.3 1 <1> 0.0000 14 C 2.0000 -1.1550 0.0000 C.3 1 <1> 0.0000 15 C 4.5980 0.3450 0.0000 C.3 1 <1> 0.0000 16 C 5.4640 0.8450 0.0000 C.3 1 <1> 0.0000 17 O 5.4640 1.8450 0.0000 O.3 1 <1> 0.0000 18 C 6.3300 0.3450 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 18 1 3 2 3 1 4 2 6 1 5 2 7 1 6 3 4 am 7 3 5 2 8 7 8 1 9 8 9 1 10 8 18 1 11 9 10 2 12 10 11 1 13 10 15 1 14 11 12 2 15 11 13 1 16 13 14 1 17 15 16 1 18 16 17 1 19 16 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE BRN 1329464 25 27 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3580 1.7990 0.0000 O.3 1 <1> 0.0000 2 C 7.2640 1.2860 0.0000 C.2 1 <1> 0.0000 3 C 7.2640 0.2440 0.0000 C.2 1 <1> 0.0000 4 C 8.1280 -0.2590 0.0000 C.ar 1 <1> 0.0000 5 C 8.9960 0.2370 0.0000 C.ar 1 <1> 0.0000 6 C 9.8600 -0.2660 0.0000 C.ar 1 <1> 0.0000 7 C 9.8560 -1.2660 0.0000 C.ar 1 <1> 0.0000 8 C 8.9880 -1.7630 0.0000 C.ar 1 <1> 0.0000 9 O 8.9850 -2.7630 0.0000 O.3 1 <1> 0.0000 10 O 10.7200 -1.7690 0.0000 O.3 1 <1> 0.0000 11 C 11.5880 -1.2730 0.0000 C.3 1 <1> 0.0000 12 C 8.1240 -1.2590 0.0000 C.ar 1 <1> 0.0000 13 C 6.3580 -0.2700 0.0000 C.2 1 <1> 0.0000 14 C 5.4640 0.2650 0.0000 C.ar 1 <1> 0.0000 15 C 4.5980 -0.2350 0.0000 C.ar 1 <1> 0.0000 16 C 3.7320 0.2650 0.0000 C.ar 1 <1> 0.0000 17 C 3.7320 1.2650 0.0000 C.ar 1 <1> 0.0000 18 C 4.5980 1.7650 0.0000 C.ar 1 <1> 0.0000 19 O 4.5980 2.7650 0.0000 O.3 1 <1> 0.0000 20 O 2.8660 1.7650 0.0000 O.3 1 <1> 0.0000 21 C 2.0000 1.2650 0.0000 C.3 1 <1> 0.0000 22 O 2.8660 -0.2350 0.0000 O.3 1 <1> 0.0000 23 C 2.8660 -1.2350 0.0000 C.3 1 <1> 0.0000 24 O 6.3460 -1.2700 0.0000 O.2 1 <1> 0.0000 25 C 5.4640 1.2650 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 25 1 3 2 3 2 4 3 4 1 5 3 13 1 6 4 5 ar 7 4 12 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 10 1 12 8 9 1 13 8 12 ar 14 10 11 1 15 13 14 1 16 13 24 2 17 14 15 ar 18 14 25 ar 19 15 16 ar 20 16 17 ar 21 16 22 1 22 17 18 ar 23 17 20 1 24 18 19 1 25 18 25 ar 26 20 21 1 27 22 23 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE RK 1409B 34 41 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.9470 2.8710 0.0000 O.3 1 <1> 0.0000 2 C 4.2100 1.8880 0.0000 C.3 1 <1> 0.0000 3 C 2.3450 1.4400 0.0000 C.3 1 <1> 0.0000 4 C 1.9870 0.5070 0.0000 C.3 1 <1> 0.0000 5 C 2.7640 -0.1220 0.0000 C.3 1 <1> 0.0000 6 O 2.7120 -1.1210 0.0000 O.3 1 <1> 0.0000 7 C 1.8210 -1.5750 0.0000 C.3 1 <1> 0.0000 8 O 1.0210 0.2480 0.0000 O.3 1 <1> 0.0000 9 N 6.8350 1.2880 0.0000 N.pl3 1 <1> 0.0000 10 C 7.6130 1.9060 0.0000 C.ar 1 <1> 0.0000 11 C 7.5770 2.9410 0.0000 C.ar 1 <1> 0.0000 12 C 8.4590 3.4830 0.0000 C.ar 1 <1> 0.0000 13 C 9.3650 2.9830 0.0000 C.ar 1 <1> 0.0000 14 C 9.3780 1.9480 0.0000 C.ar 1 <1> 0.0000 15 C 8.4840 1.4260 0.0000 C.ar 1 <1> 0.0000 16 C 8.3760 0.4380 0.0000 C.ar 1 <1> 0.0000 17 C 8.9040 -0.4600 0.0000 C.ar 1 <1> 0.0000 18 C 9.9160 -0.6780 0.0000 C.3 1 <1> 0.0000 19 N 10.0240 -1.7080 0.0000 N.am 1 <1> 0.0000 20 C 9.0780 -2.1300 0.0000 C.2 1 <1> 0.0000 21 O 8.8720 -3.1080 0.0000 O.2 1 <1> 0.0000 22 C 8.3830 -1.3620 0.0000 C.ar 1 <1> 0.0000 23 C 7.3420 -1.3540 0.0000 C.ar 1 <1> 0.0000 24 C 6.5400 -1.9410 0.0000 C.ar 1 <1> 0.0000 25 C 6.5350 -2.9760 0.0000 C.ar 1 <1> 0.0000 26 C 5.6330 -3.4830 0.0000 C.ar 1 <1> 0.0000 27 C 4.7460 -2.9480 0.0000 C.ar 1 <1> 0.0000 28 C 4.7750 -1.9130 0.0000 C.ar 1 <1> 0.0000 29 C 5.6890 -1.4270 0.0000 C.ar 1 <1> 0.0000 30 N 5.8350 -0.4440 0.0000 N.pl3 1 <1> 0.0000 31 C 6.8350 -0.4440 0.0000 C.ar 1 <1> 0.0000 32 C 7.3350 0.4220 0.0000 C.ar 1 <1> 0.0000 33 C 4.4690 0.9220 0.0000 C.3 1 <1> 0.0000 34 C 4.7280 -0.0440 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 33 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 1 7 4 8 1 8 5 6 1 9 5 33 1 10 6 7 1 11 9 10 1 12 9 32 1 13 10 11 ar 14 10 15 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 1 20 16 17 ar 21 16 32 ar 22 17 18 1 23 17 22 ar 24 18 19 1 25 19 20 am 26 20 21 2 27 20 22 1 28 22 23 ar 29 23 24 1 30 23 31 ar 31 24 25 ar 32 24 29 ar 33 25 26 ar 34 26 27 ar 35 27 28 ar 36 28 29 ar 37 29 30 1 38 30 31 1 39 30 33 1 40 31 32 ar 41 33 34 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 7-oxostaurosporine 36 43 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.7140 2.8710 0.0000 O.3 1 <1> 0.0000 2 C 8.4510 1.8880 0.0000 C.3 1 <1> 0.0000 3 C 10.3150 1.4400 0.0000 C.3 1 <1> 0.0000 4 C 10.6740 0.5070 0.0000 C.3 1 <1> 0.0000 5 C 9.8970 -0.1220 0.0000 C.3 1 <1> 0.0000 6 O 9.9490 -1.1210 0.0000 O.3 1 <1> 0.0000 7 C 10.8400 -1.5750 0.0000 C.3 1 <1> 0.0000 8 N 11.6400 0.2480 0.0000 N.3 1 <1> 0.0000 9 C 12.3470 0.9550 0.0000 C.3 1 <1> 0.0000 10 N 5.8260 1.2880 0.0000 N.pl3 1 <1> 0.0000 11 C 5.0480 1.9060 0.0000 C.ar 1 <1> 0.0000 12 C 5.0840 2.9410 0.0000 C.ar 1 <1> 0.0000 13 C 4.2020 3.4830 0.0000 C.ar 1 <1> 0.0000 14 C 3.2950 2.9830 0.0000 C.ar 1 <1> 0.0000 15 C 3.2830 1.9480 0.0000 C.ar 1 <1> 0.0000 16 C 4.1770 1.4260 0.0000 C.ar 1 <1> 0.0000 17 C 4.2840 0.4380 0.0000 C.ar 1 <1> 0.0000 18 C 3.7570 -0.4600 0.0000 C.ar 1 <1> 0.0000 19 C 2.7440 -0.6780 0.0000 C.2 1 <1> 0.0000 20 N 2.6370 -1.7080 0.0000 N.am 1 <1> 0.0000 21 C 3.5820 -2.1300 0.0000 C.2 1 <1> 0.0000 22 O 3.7890 -3.1080 0.0000 O.2 1 <1> 0.0000 23 O 2.0000 -0.0100 0.0000 O.2 1 <1> 0.0000 24 C 4.2770 -1.3620 0.0000 C.ar 1 <1> 0.0000 25 C 5.3190 -1.3540 0.0000 C.ar 1 <1> 0.0000 26 C 6.1210 -1.9410 0.0000 C.ar 1 <1> 0.0000 27 C 6.1260 -2.9760 0.0000 C.ar 1 <1> 0.0000 28 C 7.0280 -3.4830 0.0000 C.ar 1 <1> 0.0000 29 C 7.9140 -2.9480 0.0000 C.ar 1 <1> 0.0000 30 C 7.8860 -1.9130 0.0000 C.ar 1 <1> 0.0000 31 C 6.9720 -1.4270 0.0000 C.ar 1 <1> 0.0000 32 N 6.8260 -0.4440 0.0000 N.pl3 1 <1> 0.0000 33 C 5.8260 -0.4440 0.0000 C.ar 1 <1> 0.0000 34 C 5.3260 0.4220 0.0000 C.ar 1 <1> 0.0000 35 C 8.1920 0.9220 0.0000 C.3 1 <1> 0.0000 36 C 7.9330 -0.0440 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 35 1 3 2 3 1 4 2 10 1 5 3 4 1 6 4 5 1 7 4 8 1 8 5 6 1 9 5 35 1 10 6 7 1 11 8 9 1 12 10 11 1 13 10 34 1 14 11 12 ar 15 11 16 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 1 21 17 18 ar 22 17 34 ar 23 18 19 1 24 18 24 ar 25 19 20 am 26 19 23 2 27 20 21 am 28 21 22 2 29 21 24 1 30 24 25 ar 31 25 26 1 32 25 33 ar 33 26 27 ar 34 26 31 ar 35 27 28 ar 36 28 29 ar 37 29 30 ar 38 30 31 ar 39 31 32 1 40 32 33 1 41 32 35 1 42 33 34 ar 43 35 36 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Hydroxynybomycin 23 26 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1650 -2.4890 0.0000 O.3 1 <1> 0.0000 2 C 4.1710 -2.5090 0.0000 C.3 1 <1> 0.0000 3 N 3.7700 -1.6000 0.0000 N.am 1 <1> 0.0000 4 C 2.8640 -1.0860 0.0000 C.2 1 <1> 0.0000 5 C 2.8640 -0.0440 0.0000 C.2 1 <1> 0.0000 6 C 3.7700 0.4700 0.0000 C.2 1 <1> 0.0000 7 C 3.7820 1.4700 0.0000 C.3 1 <1> 0.0000 8 O 2.9220 1.9800 0.0000 O.3 1 <1> 0.0000 9 C 4.6640 -0.0650 0.0000 C.ar 1 <1> 0.0000 10 C 5.5300 0.4350 0.0000 C.ar 1 <1> 0.0000 11 C 6.3960 -0.0650 0.0000 C.ar 1 <1> 0.0000 12 C 7.2900 0.4700 0.0000 C.2 1 <1> 0.0000 13 C 7.2780 1.4700 0.0000 C.3 1 <1> 0.0000 14 O 8.1390 1.9800 0.0000 O.3 1 <1> 0.0000 15 C 8.1960 -0.0440 0.0000 C.2 1 <1> 0.0000 16 C 8.1960 -1.0860 0.0000 C.2 1 <1> 0.0000 17 N 7.2900 -1.6000 0.0000 N.am 1 <1> 0.0000 18 C 7.2780 -2.6000 0.0000 C.3 1 <1> 0.0000 19 O 9.0600 -1.5890 0.0000 O.2 1 <1> 0.0000 20 C 6.3960 -1.0650 0.0000 C.ar 1 <1> 0.0000 21 O 2.0000 -1.5890 0.0000 O.2 1 <1> 0.0000 22 C 4.6640 -1.0650 0.0000 C.ar 1 <1> 0.0000 23 C 5.5300 -1.5650 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 23 1 3 2 3 1 4 3 4 am 5 3 22 1 6 4 5 1 7 4 21 2 8 5 6 2 9 6 7 1 10 6 9 1 11 7 8 1 12 9 10 ar 13 9 22 ar 14 10 11 ar 15 11 12 1 16 11 20 ar 17 12 13 1 18 12 15 2 19 13 14 1 20 15 16 1 21 16 17 am 22 16 19 2 23 17 18 1 24 17 20 1 25 20 23 ar 26 22 23 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Napyradiomycin B2 32 35 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 8.6660 3.4250 0.0000 Cl 1 <1> 0.0000 2 CL 9.5980 -2.0990 0.0000 Cl 1 <1> 0.0000 3 O 6.9340 0.4250 0.0000 O.3 1 <1> 0.0000 4 O 7.8280 -0.0400 0.0000 O.3 1 <1> 0.0000 5 O 6.0680 0.9250 0.0000 O.2 1 <1> 0.0000 6 O 6.0680 -3.0750 0.0000 O.2 1 <1> 0.0000 7 O 4.3200 -3.1090 0.0000 O.3 1 <1> 0.0000 8 O 2.5380 -0.0500 0.0000 O.3 1 <1> 0.0000 9 C 7.8000 1.9250 0.0000 C.3 1 <1> 0.0000 10 C 6.9340 1.4250 0.0000 C.3 1 <1> 0.0000 11 C 7.8000 2.9250 0.0000 C.3 1 <1> 0.0000 12 C 6.9340 3.4250 0.0000 C.3 1 <1> 0.0000 13 C 6.0680 1.9250 0.0000 C.2 1 <1> 0.0000 14 C 6.9340 -0.5750 0.0000 C.3 1 <1> 0.0000 15 C 6.0680 2.9250 0.0000 C.3 1 <1> 0.0000 16 C 8.3000 1.0590 0.0000 C.3 1 <1> 0.0000 17 C 8.8000 1.9250 0.0000 C.3 1 <1> 0.0000 18 C 8.7340 -0.5540 0.0000 C.3 1 <1> 0.0000 19 C 6.9340 -1.5750 0.0000 C.2 1 <1> 0.0000 20 C 8.7340 -1.5950 0.0000 C.3 1 <1> 0.0000 21 C 6.0680 -0.0750 0.0000 C.2 1 <1> 0.0000 22 C 7.8280 -2.1090 0.0000 C.2 1 <1> 0.0000 23 C 5.2020 1.4250 0.0000 C.2 1 <1> 0.0000 24 C 6.0680 -2.0750 0.0000 C.2 1 <1> 0.0000 25 C 5.2020 -0.5750 0.0000 C.ar 1 <1> 0.0000 26 C 9.7340 -0.5500 0.0000 C.3 1 <1> 0.0000 27 C 9.2310 0.3140 0.0000 C.3 1 <1> 0.0000 28 C 5.2020 -1.5750 0.0000 C.ar 1 <1> 0.0000 29 C 4.3080 -0.0400 0.0000 C.ar 1 <1> 0.0000 30 C 4.3080 -2.1090 0.0000 C.ar 1 <1> 0.0000 31 C 3.4020 -0.5540 0.0000 C.ar 1 <1> 0.0000 32 C 3.4020 -1.5950 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 11 1 2 2 20 1 3 3 10 1 4 3 14 1 5 4 14 1 6 4 18 1 7 5 21 2 8 6 24 2 9 7 30 1 10 8 31 1 11 9 10 1 12 9 11 1 13 9 16 1 14 9 17 1 15 10 13 1 16 11 12 1 17 12 15 1 18 13 15 1 19 13 23 2 20 14 19 1 21 14 21 1 22 18 20 1 23 18 26 1 24 18 27 1 25 19 22 2 26 19 24 1 27 20 22 1 28 21 25 1 29 24 28 1 30 25 28 ar 31 25 29 ar 32 28 30 ar 33 29 31 ar 34 30 32 ar 35 31 32 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE sf2415a1 34 35 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 14 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 18 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 19 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 20 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 21 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 22 N 0.0000 0.0000 0.0000 N.1 1 <1> 0.0000 23 N 0.0000 0.0000 0.0000 N.1 1 <1> 0.0000 24 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 25 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 26 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 27 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 28 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 29 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 30 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 31 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 32 CL 0.0000 0.0000 0.0000 Cl 1 <1> 0.0000 33 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 34 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 2 3 2 34 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 2 8 6 33 1 9 7 8 1 10 8 9 1 11 9 10 1 12 9 25 1 13 9 26 1 14 10 11 1 15 10 24 2 16 11 12 2 17 11 21 1 18 12 13 1 19 12 15 1 20 13 14 2 21 13 26 1 22 15 16 2 23 15 20 1 24 16 17 1 25 16 19 1 26 17 18 2 27 17 21 1 28 21 22 2 29 22 23 3 30 26 27 1 31 26 32 1 32 27 28 1 33 28 29 2 34 29 30 1 35 29 31 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Herboxidiene 31 32 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.5010 -1.6340 0.0000 O.3 1 <1> 0.0000 2 C 6.0010 -2.5000 0.0000 C.3 1 <1> 0.0000 3 C 5.1350 -3.0000 0.0000 C.3 1 <1> 0.0000 4 C 5.1350 -4.0000 0.0000 C.3 1 <1> 0.0000 5 C 4.2690 -2.5000 0.0000 C.3 1 <1> 0.0000 6 C 3.4030 -3.0000 0.0000 C.3 1 <1> 0.0000 7 C 3.4030 -4.0000 0.0000 C.3 1 <1> 0.0000 8 O 2.5370 -2.5000 0.0000 O.3 1 <1> 0.0000 9 O 4.2690 -1.5000 0.0000 O.3 1 <1> 0.0000 10 C 3.4030 -1.0000 0.0000 C.3 1 <1> 0.0000 11 C 7.0010 -2.5000 0.0000 C.3 1 <1> 0.0000 12 C 7.0010 -3.5000 0.0000 C.3 1 <1> 0.0000 13 C 7.8670 -2.0000 0.0000 C.3 1 <1> 0.0000 14 C 7.8670 -1.0000 0.0000 C.3 1 <1> 0.0000 15 C 8.7330 -0.5000 0.0000 C.2 1 <1> 0.0000 16 C 8.7330 0.5000 0.0000 C.2 1 <1> 0.0000 17 C 9.5990 1.0000 0.0000 C.2 1 <1> 0.0000 18 C 9.5990 2.0000 0.0000 C.2 1 <1> 0.0000 19 C 8.7330 2.5000 0.0000 C.3 1 <1> 0.0000 20 C 10.4650 2.5000 0.0000 C.3 1 <1> 0.0000 21 C 10.4650 3.5000 0.0000 C.3 1 <1> 0.0000 22 C 9.5990 4.0000 0.0000 C.3 1 <1> 0.0000 23 C 11.3310 4.0000 0.0000 C.3 1 <1> 0.0000 24 C 12.1970 3.5000 0.0000 C.3 1 <1> 0.0000 25 C 12.1970 2.5000 0.0000 C.3 1 <1> 0.0000 26 C 13.0630 2.0000 0.0000 C.3 1 <1> 0.0000 27 C 13.9290 2.5000 0.0000 C.2 1 <1> 0.0000 28 O 13.9290 3.5000 0.0000 O.2 1 <1> 0.0000 29 O 14.7950 2.0000 0.0000 O.3 1 <1> 0.0000 30 O 11.3310 2.0000 0.0000 O.3 1 <1> 0.0000 31 C 7.0010 -0.5000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 2 11 1 5 3 4 1 6 3 5 1 7 5 6 1 8 5 9 1 9 6 7 1 10 6 8 1 11 9 10 1 12 11 12 1 13 11 13 1 14 13 14 1 15 14 15 1 16 14 31 1 17 15 16 2 18 16 17 1 19 17 18 2 20 18 19 1 21 18 20 1 22 20 21 1 23 20 30 1 24 21 22 1 25 21 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 25 30 1 30 26 27 1 31 27 28 2 32 27 29 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE tirandamycin C 28 30 1 0 0 SMALL NO_CHARGES @ATOM 1 O 11.6160 2.5270 0.0000 O.3 1 <1> 0.0000 2 C 12.3520 1.5440 0.0000 C.3 1 <1> 0.0000 3 C 12.6110 2.5100 0.0000 C.3 1 <1> 0.0000 4 C 14.2170 1.0970 0.0000 C.2 1 <1> 0.0000 5 C 14.7620 1.9350 0.0000 C.3 1 <1> 0.0000 6 C 14.5750 0.1630 0.0000 C.2 1 <1> 0.0000 7 C 13.7980 -0.4660 0.0000 C.3 1 <1> 0.0000 8 O 9.7490 0.7360 0.0000 O.3 1 <1> 0.0000 9 C 9.6450 -0.2580 0.0000 C.3 1 <1> 0.0000 10 C 8.7790 -0.7580 0.0000 C.3 1 <1> 0.0000 11 C 7.9130 -0.2580 0.0000 C.2 1 <1> 0.0000 12 C 7.0470 -0.7580 0.0000 C.2 1 <1> 0.0000 13 C 6.1810 -0.2580 0.0000 C.2 1 <1> 0.0000 14 C 5.3150 -0.7580 0.0000 C.2 1 <1> 0.0000 15 C 4.4490 -0.2580 0.0000 C.2 1 <1> 0.0000 16 C 3.5830 -0.7580 0.0000 C.2 1 <1> 0.0000 17 C 3.4780 -1.7530 0.0000 C.2 1 <1> 0.0000 18 N 2.5000 -1.9600 0.0000 N.am 1 <1> 0.0000 19 C 2.0000 -1.0940 0.0000 C.3 1 <1> 0.0000 20 O 4.2210 -2.4220 0.0000 O.2 1 <1> 0.0000 21 C 2.6690 -0.3510 0.0000 C.2 1 <1> 0.0000 22 O 2.4610 0.6270 0.0000 O.2 1 <1> 0.0000 23 O 4.4490 0.7420 0.0000 O.3 1 <1> 0.0000 24 C 7.0470 -1.7580 0.0000 C.3 1 <1> 0.0000 25 C 8.7790 -1.7580 0.0000 C.3 1 <1> 0.0000 26 C 10.5580 -0.6650 0.0000 C.3 1 <1> 0.0000 27 C 10.7660 -1.6430 0.0000 C.3 1 <1> 0.0000 28 C 12.0940 0.5780 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 28 1 3 2 3 1 4 2 4 1 5 2 8 1 6 4 5 1 7 4 6 2 8 6 7 1 9 7 28 1 10 8 9 1 11 9 10 1 12 9 26 1 13 10 11 1 14 10 25 1 15 11 12 2 16 12 13 1 17 12 24 1 18 13 14 2 19 14 15 1 20 15 16 2 21 15 23 1 22 16 17 1 23 16 21 1 24 17 18 am 25 17 20 2 26 18 19 1 27 19 21 1 28 21 22 2 29 26 27 1 30 26 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Furaquinocin F 28 30 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6240 1.9760 0.0000 O.3 1 <1> 0.0000 2 C 5.5700 1.6710 0.0000 C.ar 1 <1> 0.0000 3 C 6.4360 2.1710 0.0000 C.ar 1 <1> 0.0000 4 C 6.4200 3.2130 0.0000 C.2 1 <1> 0.0000 5 C 7.3180 3.7400 0.0000 C.2 1 <1> 0.0000 6 C 7.3140 4.7400 0.0000 C.3 1 <1> 0.0000 7 C 8.2200 3.2200 0.0000 C.2 1 <1> 0.0000 8 C 8.2120 2.1780 0.0000 C.2 1 <1> 0.0000 9 O 9.0720 1.6680 0.0000 O.2 1 <1> 0.0000 10 O 9.0880 3.7160 0.0000 O.3 1 <1> 0.0000 11 C 9.0920 4.7160 0.0000 C.3 1 <1> 0.0000 12 O 5.5480 3.7030 0.0000 O.2 1 <1> 0.0000 13 C 7.3020 1.6710 0.0000 C.ar 1 <1> 0.0000 14 C 7.3020 0.6710 0.0000 C.ar 1 <1> 0.0000 15 C 6.4360 0.1710 0.0000 C.ar 1 <1> 0.0000 16 O 6.4360 -0.8290 0.0000 O.3 1 <1> 0.0000 17 C 5.5700 0.6710 0.0000 C.ar 1 <1> 0.0000 18 C 4.6240 0.3660 0.0000 C.3 1 <1> 0.0000 19 C 4.9310 -0.5850 0.0000 C.3 1 <1> 0.0000 20 C 3.8140 -0.2200 0.0000 C.3 1 <1> 0.0000 21 C 3.9170 -1.2150 0.0000 C.3 1 <1> 0.0000 22 C 3.1070 -1.8010 0.0000 C.2 1 <1> 0.0000 23 C 3.2090 -2.7960 0.0000 C.2 1 <1> 0.0000 24 C 4.1220 -3.2040 0.0000 C.3 1 <1> 0.0000 25 C 2.3990 -3.3820 0.0000 C.3 1 <1> 0.0000 26 O 2.5020 -4.3770 0.0000 O.3 1 <1> 0.0000 27 C 4.0400 1.1710 0.0000 C.3 1 <1> 0.0000 28 C 3.0400 1.1710 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 27 1 3 2 3 ar 4 2 17 ar 5 3 4 1 6 3 13 ar 7 4 5 1 8 4 12 2 9 5 6 1 10 5 7 2 11 7 8 1 12 7 10 1 13 8 9 2 14 8 13 1 15 10 11 1 16 13 14 ar 17 14 15 ar 18 15 16 1 19 15 17 ar 20 17 18 1 21 18 19 1 22 18 20 1 23 18 27 1 24 20 21 1 25 21 22 1 26 22 23 2 27 23 24 1 28 23 25 1 29 25 26 1 30 27 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Furaquinocin D 28 30 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2250 1.2970 0.0000 O.3 1 <1> 0.0000 2 C 5.1710 0.9920 0.0000 C.ar 1 <1> 0.0000 3 C 6.0370 1.4920 0.0000 C.ar 1 <1> 0.0000 4 C 6.0210 2.5340 0.0000 C.2 1 <1> 0.0000 5 C 6.9190 3.0610 0.0000 C.2 1 <1> 0.0000 6 C 6.9160 4.0610 0.0000 C.3 1 <1> 0.0000 7 C 7.8210 2.5400 0.0000 C.2 1 <1> 0.0000 8 C 7.8130 1.4990 0.0000 C.2 1 <1> 0.0000 9 O 8.6740 0.9890 0.0000 O.2 1 <1> 0.0000 10 O 8.6890 3.0370 0.0000 O.3 1 <1> 0.0000 11 C 8.6930 4.0370 0.0000 C.3 1 <1> 0.0000 12 O 5.1500 3.0240 0.0000 O.2 1 <1> 0.0000 13 C 6.9030 0.9920 0.0000 C.ar 1 <1> 0.0000 14 C 6.9030 -0.0080 0.0000 C.ar 1 <1> 0.0000 15 C 6.0370 -0.5080 0.0000 C.ar 1 <1> 0.0000 16 O 6.0370 -1.5080 0.0000 O.3 1 <1> 0.0000 17 C 5.1710 -0.0080 0.0000 C.ar 1 <1> 0.0000 18 C 4.2250 -0.3130 0.0000 C.3 1 <1> 0.0000 19 C 4.5320 -1.2640 0.0000 C.3 1 <1> 0.0000 20 C 3.4150 -0.8990 0.0000 C.3 1 <1> 0.0000 21 C 3.5180 -1.8940 0.0000 C.3 1 <1> 0.0000 22 C 2.7080 -2.4800 0.0000 C.2 1 <1> 0.0000 23 C 2.8110 -3.4750 0.0000 C.2 1 <1> 0.0000 24 C 3.7240 -3.8830 0.0000 C.3 1 <1> 0.0000 25 C 2.0010 -4.0610 0.0000 C.3 1 <1> 0.0000 26 O 2.5020 -0.4910 0.0000 O.3 1 <1> 0.0000 27 C 3.6420 0.4920 0.0000 C.3 1 <1> 0.0000 28 C 2.6420 0.4920 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 27 1 3 2 3 ar 4 2 17 ar 5 3 4 1 6 3 13 ar 7 4 5 1 8 4 12 2 9 5 6 1 10 5 7 2 11 7 8 1 12 7 10 1 13 8 9 2 14 8 13 1 15 10 11 1 16 13 14 ar 17 14 15 ar 18 15 16 1 19 15 17 ar 20 17 18 1 21 18 19 1 22 18 20 1 23 18 27 1 24 20 21 1 25 20 26 1 26 21 22 1 27 22 23 2 28 23 24 1 29 23 25 1 30 27 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Furaquinocin E 28 30 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6240 1.9760 0.0000 O.3 1 <1> 0.0000 2 C 5.5700 1.6710 0.0000 C.ar 1 <1> 0.0000 3 C 6.4360 2.1710 0.0000 C.ar 1 <1> 0.0000 4 C 6.4200 3.2130 0.0000 C.2 1 <1> 0.0000 5 C 7.3180 3.7400 0.0000 C.2 1 <1> 0.0000 6 C 7.3140 4.7400 0.0000 C.3 1 <1> 0.0000 7 C 8.2200 3.2200 0.0000 C.2 1 <1> 0.0000 8 C 8.2120 2.1780 0.0000 C.2 1 <1> 0.0000 9 O 9.0720 1.6680 0.0000 O.2 1 <1> 0.0000 10 O 9.0880 3.7160 0.0000 O.3 1 <1> 0.0000 11 C 9.0920 4.7160 0.0000 C.3 1 <1> 0.0000 12 O 5.5480 3.7030 0.0000 O.2 1 <1> 0.0000 13 C 7.3020 1.6710 0.0000 C.ar 1 <1> 0.0000 14 C 7.3020 0.6710 0.0000 C.ar 1 <1> 0.0000 15 C 6.4360 0.1710 0.0000 C.ar 1 <1> 0.0000 16 O 6.4360 -0.8290 0.0000 O.3 1 <1> 0.0000 17 C 5.5700 0.6710 0.0000 C.ar 1 <1> 0.0000 18 C 4.6240 0.3660 0.0000 C.3 1 <1> 0.0000 19 C 3.8140 -0.2200 0.0000 C.2 1 <1> 0.0000 20 C 3.9170 -1.2150 0.0000 C.2 1 <1> 0.0000 21 C 3.1070 -1.8010 0.0000 C.2 1 <1> 0.0000 22 C 3.2090 -2.7960 0.0000 C.2 1 <1> 0.0000 23 C 4.1220 -3.2040 0.0000 C.3 1 <1> 0.0000 24 C 2.3990 -3.3820 0.0000 C.3 1 <1> 0.0000 25 O 2.5020 -4.3770 0.0000 O.3 1 <1> 0.0000 26 C 4.9310 -0.5850 0.0000 C.3 1 <1> 0.0000 27 C 4.0400 1.1710 0.0000 C.3 1 <1> 0.0000 28 C 3.0400 1.1710 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 27 1 3 2 3 ar 4 2 17 ar 5 3 4 1 6 3 13 ar 7 4 5 1 8 4 12 2 9 5 6 1 10 5 7 2 11 7 8 1 12 7 10 1 13 8 9 2 14 8 13 1 15 10 11 1 16 13 14 ar 17 14 15 ar 18 15 16 1 19 15 17 ar 20 17 18 1 21 18 19 1 22 18 26 1 23 18 27 1 24 19 20 2 25 20 21 1 26 21 22 2 27 22 23 1 28 22 24 1 29 24 25 1 30 27 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Albendazole sulfone 20 21 1 0 0 SMALL NO_CHARGES @ATOM 1 S 4.5980 0.9330 0.0000 S.o2 1 <1> 0.0000 2 C 5.4640 0.4330 0.0000 C.ar 1 <1> 0.0000 3 C 5.4640 -0.5670 0.0000 C.ar 1 <1> 0.0000 4 C 6.3300 -1.0670 0.0000 C.ar 1 <1> 0.0000 5 C 7.1960 -0.5670 0.0000 C.ar 1 <1> 0.0000 6 C 7.1960 0.4330 0.0000 C.ar 1 <1> 0.0000 7 N 8.1420 0.7380 0.0000 N.pl3 1 <1> 0.0000 8 C 8.7260 -0.0670 0.0000 C.2 1 <1> 0.0000 9 N 9.7260 -0.0670 0.0000 N.am 1 <1> 0.0000 10 C 10.2260 -0.9330 0.0000 C.2 1 <1> 0.0000 11 O 9.7260 -1.7990 0.0000 O.2 1 <1> 0.0000 12 O 11.2260 -0.9330 0.0000 O.3 1 <1> 0.0000 13 C 11.7260 -1.7990 0.0000 C.3 1 <1> 0.0000 14 N 8.1420 -0.8720 0.0000 N.2 1 <1> 0.0000 15 C 6.3300 0.9330 0.0000 C.ar 1 <1> 0.0000 16 C 3.7320 1.4330 0.0000 C.3 1 <1> 0.0000 17 C 2.8660 0.9330 0.0000 C.3 1 <1> 0.0000 18 C 2.0000 1.4330 0.0000 C.3 1 <1> 0.0000 19 O 5.0980 1.7990 0.0000 O.2 1 <1> 0.0000 20 O 4.0980 0.0670 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 16 1 3 1 19 2 4 1 20 2 5 2 3 ar 6 2 15 ar 7 3 4 ar 8 4 5 ar 9 5 6 ar 10 5 14 1 11 6 7 1 12 6 15 ar 13 7 8 1 14 8 9 1 15 8 14 2 16 9 10 am 17 10 11 2 18 10 12 1 19 12 13 1 20 16 17 1 21 17 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic WS 5995B 25 27 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 1.9250 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 2.9250 0.0000 C.3 1 <1> 0.0000 3 C 4.5980 1.4250 0.0000 C.ar 1 <1> 0.0000 4 C 3.7320 1.9250 0.0000 C.ar 1 <1> 0.0000 5 C 2.8660 1.4250 0.0000 C.ar 1 <1> 0.0000 6 C 2.0000 1.9250 0.0000 C.3 1 <1> 0.0000 7 C 2.8660 0.4250 0.0000 C.ar 1 <1> 0.0000 8 C 3.7320 -0.0750 0.0000 C.ar 1 <1> 0.0000 9 C 3.7320 -1.0750 0.0000 C.2 1 <1> 0.0000 10 O 4.5980 -1.5750 0.0000 O.2 1 <1> 0.0000 11 O 2.8660 -1.5750 0.0000 O.3 1 <1> 0.0000 12 C 4.5980 0.4250 0.0000 C.ar 1 <1> 0.0000 13 C 5.4640 -0.0750 0.0000 C.2 1 <1> 0.0000 14 C 5.4640 -1.0750 0.0000 C.2 1 <1> 0.0000 15 C 6.3300 -1.5750 0.0000 C.2 1 <1> 0.0000 16 C 7.1960 -1.0750 0.0000 C.ar 1 <1> 0.0000 17 C 8.0900 -1.6090 0.0000 C.ar 1 <1> 0.0000 18 C 8.9960 -1.0950 0.0000 C.ar 1 <1> 0.0000 19 C 8.9960 -0.0540 0.0000 C.ar 1 <1> 0.0000 20 C 8.0900 0.4600 0.0000 C.ar 1 <1> 0.0000 21 O 8.0780 -2.6090 0.0000 O.3 1 <1> 0.0000 22 C 7.1960 -0.0750 0.0000 C.ar 1 <1> 0.0000 23 O 6.3300 -2.5750 0.0000 O.2 1 <1> 0.0000 24 C 6.3300 0.4250 0.0000 C.2 1 <1> 0.0000 25 O 6.3300 1.4250 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 ar 4 3 12 ar 5 4 5 ar 6 5 6 1 7 5 7 ar 8 7 8 ar 9 8 9 1 10 8 12 ar 11 9 10 2 12 9 11 1 13 12 13 1 14 13 14 2 15 13 24 1 16 14 15 1 17 15 16 1 18 15 23 2 19 16 17 ar 20 16 22 ar 21 17 18 ar 22 17 21 1 23 18 19 ar 24 19 20 ar 25 20 22 ar 26 22 24 1 27 24 25 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Rustmicin 27 27 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2070 1.1400 0.0000 O.3 1 <1> 0.0000 2 C 3.5000 0.4330 0.0000 C.3 1 <1> 0.0000 3 C 4.4060 0.0100 0.0000 C.3 1 <1> 0.0000 4 O 5.2260 0.5840 0.0000 O.3 1 <1> 0.0000 5 C 3.0000 1.2990 0.0000 C.2 1 <1> 0.0000 6 C 3.5000 2.1650 0.0000 C.3 1 <1> 0.0000 7 C 3.0000 3.0310 0.0000 C.3 1 <1> 0.0000 8 C 4.5000 2.1650 0.0000 C.2 1 <1> 0.0000 9 O 5.0000 3.0310 0.0000 O.2 1 <1> 0.0000 10 O 5.0000 1.2990 0.0000 O.3 1 <1> 0.0000 11 C 6.0000 1.2990 0.0000 C.3 1 <1> 0.0000 12 C 6.5000 2.1650 0.0000 C.3 1 <1> 0.0000 13 C 7.5000 2.1650 0.0000 C.3 1 <1> 0.0000 14 C 6.5000 0.4330 0.0000 C.2 1 <1> 0.0000 15 C 7.5000 0.4330 0.0000 C.3 1 <1> 0.0000 16 C 6.0000 -0.4330 0.0000 C.2 1 <1> 0.0000 17 C 6.5000 -1.2990 0.0000 C.2 1 <1> 0.0000 18 C 7.5000 -1.2990 0.0000 C.2 1 <1> 0.0000 19 C 6.0000 -2.1650 0.0000 C.3 1 <1> 0.0000 20 C 5.0000 -2.1650 0.0000 C.3 1 <1> 0.0000 21 C 4.5000 -3.0310 0.0000 C.3 1 <1> 0.0000 22 C 4.5000 -1.2990 0.0000 C.2 1 <1> 0.0000 23 C 3.5000 -1.2990 0.0000 C.2 1 <1> 0.0000 24 O 3.0000 -2.1650 0.0000 O.3 1 <1> 0.0000 25 C 2.0000 -2.1650 0.0000 C.3 1 <1> 0.0000 26 O 2.0000 1.2990 0.0000 O.2 1 <1> 0.0000 27 C 3.0000 -0.4330 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 27 1 5 3 4 1 6 5 6 1 7 5 26 2 8 6 7 1 9 6 8 1 10 8 9 2 11 8 10 1 12 10 11 1 13 11 12 1 14 11 14 1 15 12 13 1 16 14 15 1 17 14 16 2 18 16 17 1 19 17 18 2 20 17 19 1 21 19 20 1 22 20 21 1 23 20 22 1 24 22 23 2 25 23 24 1 26 23 27 1 27 24 25 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Deoxyfrenolicin 24 26 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.3320 -0.2510 0.0000 O.3 1 <1> 0.0000 2 C 7.3320 -1.2930 0.0000 C.3 1 <1> 0.0000 3 C 8.1960 -1.7960 0.0000 C.3 1 <1> 0.0000 4 C 9.0640 -1.3000 0.0000 C.2 1 <1> 0.0000 5 O 9.0680 -0.3000 0.0000 O.2 1 <1> 0.0000 6 O 9.9280 -1.8030 0.0000 O.3 1 <1> 0.0000 7 C 6.4260 -1.8070 0.0000 C.3 1 <1> 0.0000 8 C 5.5320 -1.2720 0.0000 C.2 1 <1> 0.0000 9 C 4.6660 -1.7720 0.0000 C.2 1 <1> 0.0000 10 C 3.8000 -1.2720 0.0000 C.ar 1 <1> 0.0000 11 C 2.9060 -1.8070 0.0000 C.ar 1 <1> 0.0000 12 C 2.0000 -1.2930 0.0000 C.ar 1 <1> 0.0000 13 C 2.0000 -0.2510 0.0000 C.ar 1 <1> 0.0000 14 C 2.9060 0.2620 0.0000 C.ar 1 <1> 0.0000 15 O 2.9180 1.2620 0.0000 O.3 1 <1> 0.0000 16 C 3.8000 -0.2720 0.0000 C.ar 1 <1> 0.0000 17 C 4.6660 0.2280 0.0000 C.2 1 <1> 0.0000 18 O 4.6660 1.2280 0.0000 O.2 1 <1> 0.0000 19 O 4.6660 -2.7720 0.0000 O.2 1 <1> 0.0000 20 C 5.5320 -0.2720 0.0000 C.2 1 <1> 0.0000 21 C 6.4260 0.2620 0.0000 C.3 1 <1> 0.0000 22 C 6.4140 1.2620 0.0000 C.3 1 <1> 0.0000 23 C 7.2750 1.7720 0.0000 C.3 1 <1> 0.0000 24 C 7.2630 2.7720 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 21 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 5 2 7 4 6 1 8 7 8 1 9 8 9 1 10 8 20 2 11 9 10 1 12 9 19 2 13 10 11 ar 14 10 16 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 1 19 14 16 ar 20 16 17 1 21 17 18 2 22 17 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Platenolide I 26 26 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 1.5000 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 1.0000 0.0000 C.3 1 <1> 0.0000 3 C 4.5980 1.5000 0.0000 C.3 1 <1> 0.0000 4 C 5.4640 1.0000 0.0000 C.3 1 <1> 0.0000 5 C 6.3300 1.5000 0.0000 C.3 1 <1> 0.0000 6 C 7.1960 1.0000 0.0000 C.2 1 <1> 0.0000 7 O 8.0620 1.5000 0.0000 O.2 1 <1> 0.0000 8 O 7.1960 0.0000 0.0000 O.3 1 <1> 0.0000 9 C 8.0620 -0.5000 0.0000 C.3 1 <1> 0.0000 10 C 8.9280 0.0000 0.0000 C.3 1 <1> 0.0000 11 C 8.0620 -1.5000 0.0000 C.3 1 <1> 0.0000 12 C 7.1960 -2.0000 0.0000 C.2 1 <1> 0.0000 13 C 6.3300 -1.5000 0.0000 C.2 1 <1> 0.0000 14 C 5.4640 -2.0000 0.0000 C.2 1 <1> 0.0000 15 C 4.5980 -1.5000 0.0000 C.2 1 <1> 0.0000 16 C 3.7320 -2.0000 0.0000 C.2 1 <1> 0.0000 17 C 2.8660 -1.5000 0.0000 C.3 1 <1> 0.0000 18 C 2.0000 -2.0000 0.0000 C.3 1 <1> 0.0000 19 C 2.8660 -0.5000 0.0000 C.3 1 <1> 0.0000 20 O 3.7320 -3.0000 0.0000 O.2 1 <1> 0.0000 21 O 5.4640 0.0000 0.0000 O.3 1 <1> 0.0000 22 O 4.5980 2.5000 0.0000 O.3 1 <1> 0.0000 23 C 5.4640 3.0000 0.0000 C.3 1 <1> 0.0000 24 C 3.7320 0.0000 0.0000 C.3 1 <1> 0.0000 25 C 4.7320 0.0000 0.0000 C.3 1 <1> 0.0000 26 C 5.2320 -0.8660 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 24 1 4 3 4 1 5 3 22 1 6 4 5 1 7 4 21 1 8 5 6 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 9 11 1 14 11 12 1 15 12 13 2 16 13 14 1 17 14 15 2 18 15 16 1 19 16 17 1 20 16 20 2 21 17 18 1 22 17 19 1 23 19 24 1 24 22 23 1 25 24 25 1 26 25 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Phenazine-1,6-dicarboxylic acid 20 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.2750 2.5450 0.0000 O.3 1 <1> 0.0000 2 C 6.4140 2.0350 0.0000 C.2 1 <1> 0.0000 3 C 6.4260 1.0350 0.0000 C.ar 1 <1> 0.0000 4 C 7.3320 0.5210 0.0000 C.ar 1 <1> 0.0000 5 C 7.3320 -0.5210 0.0000 C.ar 1 <1> 0.0000 6 C 6.4260 -1.0350 0.0000 C.ar 1 <1> 0.0000 7 C 5.5320 -0.5000 0.0000 C.ar 1 <1> 0.0000 8 N 4.6660 -1.0000 0.0000 N.ar 1 <1> 0.0000 9 C 3.8000 -0.5000 0.0000 C.ar 1 <1> 0.0000 10 C 2.9060 -1.0350 0.0000 C.ar 1 <1> 0.0000 11 C 2.9180 -2.0350 0.0000 C.2 1 <1> 0.0000 12 O 3.7890 -2.5250 0.0000 O.2 1 <1> 0.0000 13 O 2.0570 -2.5450 0.0000 O.3 1 <1> 0.0000 14 C 2.0000 -0.5210 0.0000 C.ar 1 <1> 0.0000 15 C 2.0000 0.5210 0.0000 C.ar 1 <1> 0.0000 16 C 2.9060 1.0350 0.0000 C.ar 1 <1> 0.0000 17 C 3.8000 0.5000 0.0000 C.ar 1 <1> 0.0000 18 N 4.6660 1.0000 0.0000 N.ar 1 <1> 0.0000 19 C 5.5320 0.5000 0.0000 C.ar 1 <1> 0.0000 20 O 5.5430 2.5250 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 20 2 4 3 4 ar 5 3 19 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 19 ar 11 8 9 ar 12 9 10 ar 13 9 17 ar 14 10 11 1 15 10 14 ar 16 11 12 2 17 11 13 1 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 8-O-Methylrabelomycin 26 29 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.7290 -4.2940 0.0000 O.3 1 <1> 0.0000 2 C 5.2260 -3.4300 0.0000 C.3 1 <1> 0.0000 3 C 4.7290 -4.2980 0.0000 C.3 1 <1> 0.0000 4 C 6.1610 -2.8800 0.0000 C.3 1 <1> 0.0000 5 C 6.1450 -1.7960 0.0000 C.2 1 <1> 0.0000 6 C 5.1930 -1.2750 0.0000 C.ar 1 <1> 0.0000 7 C 5.1770 -0.2330 0.0000 C.ar 1 <1> 0.0000 8 C 6.0430 0.2670 0.0000 C.2 1 <1> 0.0000 9 C 6.0430 1.2670 0.0000 C.ar 1 <1> 0.0000 10 C 6.9530 1.7740 0.0000 C.ar 1 <1> 0.0000 11 C 6.9610 2.8150 0.0000 C.ar 1 <1> 0.0000 12 C 6.0590 3.3360 0.0000 C.ar 1 <1> 0.0000 13 C 5.1610 2.8080 0.0000 C.ar 1 <1> 0.0000 14 O 4.2890 3.2980 0.0000 O.3 1 <1> 0.0000 15 C 4.2770 4.2980 0.0000 C.3 1 <1> 0.0000 16 C 5.1770 1.7670 0.0000 C.ar 1 <1> 0.0000 17 C 4.3110 1.2670 0.0000 C.2 1 <1> 0.0000 18 O 3.4450 1.7670 0.0000 O.2 1 <1> 0.0000 19 O 6.9090 -0.2330 0.0000 O.2 1 <1> 0.0000 20 C 4.3110 0.2670 0.0000 C.ar 1 <1> 0.0000 21 C 3.4010 -0.2400 0.0000 C.ar 1 <1> 0.0000 22 C 3.3930 -1.2820 0.0000 C.ar 1 <1> 0.0000 23 O 2.5400 0.2700 0.0000 O.3 1 <1> 0.0000 24 C 4.2950 -1.8030 0.0000 C.ar 1 <1> 0.0000 25 O 7.0010 -1.2790 0.0000 O.2 1 <1> 0.0000 26 C 4.2860 -2.8880 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 26 1 5 4 5 1 6 5 6 1 7 5 25 2 8 6 7 ar 9 6 24 ar 10 7 8 1 11 7 20 ar 12 8 9 1 13 8 19 2 14 9 10 ar 15 9 16 ar 16 10 11 ar 17 11 12 ar 18 12 13 ar 19 13 14 1 20 13 16 ar 21 14 15 1 22 16 17 1 23 17 18 2 24 17 20 1 25 20 21 ar 26 21 22 ar 27 21 23 1 28 22 24 ar 29 24 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Tomaymycin 22 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.2250 1.9550 0.0000 O.3 1 <1> 0.0000 2 C 5.7880 2.7810 0.0000 C.3 1 <1> 0.0000 3 C 5.6590 1.0540 0.0000 C.3 1 <1> 0.0000 4 C 5.0350 0.2720 0.0000 C.3 1 <1> 0.0000 5 C 4.0450 0.3580 0.0000 C.3 1 <1> 0.0000 6 C 3.6550 -0.5560 0.0000 C.2 1 <1> 0.0000 7 C 2.6800 -0.7780 0.0000 C.2 1 <1> 0.0000 8 C 2.0000 -0.0450 0.0000 C.3 1 <1> 0.0000 9 C 4.4030 -1.2110 0.0000 C.3 1 <1> 0.0000 10 N 5.2580 -0.7030 0.0000 N.am 1 <1> 0.0000 11 C 6.1590 -1.1370 0.0000 C.2 1 <1> 0.0000 12 C 7.0600 -0.7030 0.0000 C.ar 1 <1> 0.0000 13 C 7.8120 -1.4230 0.0000 C.ar 1 <1> 0.0000 14 C 8.8100 -1.1240 0.0000 C.ar 1 <1> 0.0000 15 C 9.0420 -0.1080 0.0000 C.ar 1 <1> 0.0000 16 C 8.2730 0.5940 0.0000 C.ar 1 <1> 0.0000 17 O 9.9960 0.1900 0.0000 O.3 1 <1> 0.0000 18 O 9.5400 -1.8070 0.0000 O.3 1 <1> 0.0000 19 C 9.3140 -2.7810 0.0000 C.3 1 <1> 0.0000 20 C 7.2820 0.2720 0.0000 C.ar 1 <1> 0.0000 21 O 6.1590 -2.1370 0.0000 O.2 1 <1> 0.0000 22 N 6.6590 1.0540 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 22 1 5 4 5 1 6 4 10 1 7 5 6 1 8 6 7 2 9 6 9 1 10 7 8 1 11 9 10 1 12 10 11 am 13 11 12 1 14 11 21 2 15 12 13 ar 16 12 20 ar 17 13 14 ar 18 14 15 ar 19 14 18 1 20 15 16 ar 21 15 17 1 22 16 20 ar 23 18 19 1 24 20 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE ferroverdin B 21 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 9.7670 11.9070 0.0000 O.3 1 <1> 0.0000 2 C 9.7670 13.3950 0.0000 C.2 1 <1> 0.0000 3 C 8.4780 14.1400 0.0000 C.2 1 <1> 0.0000 4 C 7.1890 13.3950 0.0000 C.ar 1 <1> 0.0000 5 C 5.9000 14.1400 0.0000 C.ar 1 <1> 0.0000 6 C 4.6110 13.3950 0.0000 C.ar 1 <1> 0.0000 7 C 4.6110 11.9070 0.0000 C.ar 1 <1> 0.0000 8 C 5.9000 11.1630 0.0000 C.ar 1 <1> 0.0000 9 O 3.3220 11.1630 0.0000 O.3 1 <1> 0.0000 10 C 2.0330 11.9070 0.0000 C.2 1 <1> 0.0000 11 C 2.0330 13.3950 0.0000 C.2 1 <1> 0.0000 12 C 3.3220 14.1400 0.0000 C.2 1 <1> 0.0000 13 C 3.3220 15.6280 0.0000 C.2 1 <1> 0.0000 14 C 2.0330 16.3720 0.0000 C.2 1 <1> 0.0000 15 C 0.7440 15.6280 0.0000 C.2 1 <1> 0.0000 16 O 2.0330 17.8600 0.0000 O.2 1 <1> 0.0000 17 N 4.6110 16.3720 0.0000 N.2 1 <1> 0.0000 18 O 4.6110 17.8600 0.0000 O.3 1 <1> 0.0000 19 C 0.7440 14.1400 0.0000 C.2 1 <1> 0.0000 20 O 0.7440 11.1630 0.0000 O.2 1 <1> 0.0000 21 C 7.1890 11.9070 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 ar 5 4 21 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 7 9 1 10 8 21 ar 11 9 10 1 12 10 11 1 13 10 20 2 14 11 12 2 15 11 19 1 16 12 13 1 17 13 14 1 18 13 17 2 19 14 15 1 20 14 16 2 21 15 19 2 22 17 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Griseoluteic acid 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.4140 2.0350 0.0000 O.3 1 <1> 0.0000 2 C 7.2750 2.5450 0.0000 C.3 1 <1> 0.0000 3 C 6.4260 1.0350 0.0000 C.ar 1 <1> 0.0000 4 C 7.3320 0.5210 0.0000 C.ar 1 <1> 0.0000 5 C 7.3320 -0.5210 0.0000 C.ar 1 <1> 0.0000 6 C 6.4260 -1.0350 0.0000 C.ar 1 <1> 0.0000 7 C 6.4140 -2.0350 0.0000 C.3 1 <1> 0.0000 8 O 7.2750 -2.5450 0.0000 O.3 1 <1> 0.0000 9 C 5.5320 -0.5000 0.0000 C.ar 1 <1> 0.0000 10 N 4.6660 -1.0000 0.0000 N.ar 1 <1> 0.0000 11 C 3.8000 -0.5000 0.0000 C.ar 1 <1> 0.0000 12 C 2.9060 -1.0350 0.0000 C.ar 1 <1> 0.0000 13 C 2.0000 -0.5210 0.0000 C.ar 1 <1> 0.0000 14 C 2.0000 0.5210 0.0000 C.ar 1 <1> 0.0000 15 C 2.9060 1.0350 0.0000 C.ar 1 <1> 0.0000 16 C 2.9180 2.0350 0.0000 C.2 1 <1> 0.0000 17 O 3.7890 2.5250 0.0000 O.2 1 <1> 0.0000 18 O 2.0570 2.5450 0.0000 O.3 1 <1> 0.0000 19 C 3.8000 0.5000 0.0000 C.ar 1 <1> 0.0000 20 N 4.6660 1.0000 0.0000 N.ar 1 <1> 0.0000 21 C 5.5320 0.5000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 ar 4 3 21 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 6 9 ar 9 7 8 1 10 9 10 ar 11 9 21 ar 12 10 11 ar 13 11 12 ar 14 11 19 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 1 19 15 19 ar 20 16 17 2 21 16 18 1 22 19 20 ar 23 20 21 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Nanaomycin C 22 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.3320 0.3450 0.0000 O.3 1 <1> 0.0000 2 C 6.4260 0.8590 0.0000 C.3 1 <1> 0.0000 3 C 6.4140 1.8590 0.0000 C.3 1 <1> 0.0000 4 C 5.5320 0.3250 0.0000 C.2 1 <1> 0.0000 5 C 4.6660 0.8250 0.0000 C.2 1 <1> 0.0000 6 C 3.8000 0.3250 0.0000 C.ar 1 <1> 0.0000 7 C 2.9060 0.8590 0.0000 C.ar 1 <1> 0.0000 8 C 2.0000 0.3450 0.0000 C.ar 1 <1> 0.0000 9 C 2.0000 -0.6960 0.0000 C.ar 1 <1> 0.0000 10 C 2.9060 -1.2100 0.0000 C.ar 1 <1> 0.0000 11 O 2.9180 1.8590 0.0000 O.3 1 <1> 0.0000 12 C 3.8000 -0.6750 0.0000 C.ar 1 <1> 0.0000 13 C 4.6660 -1.1750 0.0000 C.2 1 <1> 0.0000 14 O 4.6660 -2.1750 0.0000 O.2 1 <1> 0.0000 15 O 4.6660 1.8250 0.0000 O.2 1 <1> 0.0000 16 C 5.5320 -0.6750 0.0000 C.2 1 <1> 0.0000 17 C 6.4260 -1.2100 0.0000 C.3 1 <1> 0.0000 18 C 7.3320 -0.6960 0.0000 C.3 1 <1> 0.0000 19 C 8.1960 -1.2000 0.0000 C.3 1 <1> 0.0000 20 C 9.0640 -0.7030 0.0000 C.2 1 <1> 0.0000 21 N 9.9280 -1.2060 0.0000 N.am 1 <1> 0.0000 22 O 9.0680 0.2970 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 18 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 16 2 7 5 6 1 8 5 15 2 9 6 7 ar 10 6 12 ar 11 7 8 ar 12 7 11 1 13 8 9 ar 14 9 10 ar 15 10 12 ar 16 12 13 1 17 13 14 2 18 13 16 1 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 am 24 20 22 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Dihydrokalafungin 22 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.3320 0.3450 0.0000 O.3 1 <1> 0.0000 2 C 6.4260 0.8590 0.0000 C.3 1 <1> 0.0000 3 C 6.4140 1.8590 0.0000 C.3 1 <1> 0.0000 4 C 5.5320 0.3250 0.0000 C.2 1 <1> 0.0000 5 C 4.6660 0.8250 0.0000 C.2 1 <1> 0.0000 6 C 3.8000 0.3250 0.0000 C.ar 1 <1> 0.0000 7 C 2.9060 0.8590 0.0000 C.ar 1 <1> 0.0000 8 C 2.0000 0.3450 0.0000 C.ar 1 <1> 0.0000 9 C 2.0000 -0.6960 0.0000 C.ar 1 <1> 0.0000 10 C 2.9060 -1.2100 0.0000 C.ar 1 <1> 0.0000 11 O 2.9180 1.8590 0.0000 O.3 1 <1> 0.0000 12 C 3.8000 -0.6750 0.0000 C.ar 1 <1> 0.0000 13 C 4.6660 -1.1750 0.0000 C.2 1 <1> 0.0000 14 O 4.6660 -2.1750 0.0000 O.2 1 <1> 0.0000 15 O 4.6660 1.8250 0.0000 O.2 1 <1> 0.0000 16 C 5.5320 -0.6750 0.0000 C.2 1 <1> 0.0000 17 C 6.4260 -1.2100 0.0000 C.3 1 <1> 0.0000 18 C 7.3320 -0.6960 0.0000 C.3 1 <1> 0.0000 19 C 8.1960 -1.2000 0.0000 C.3 1 <1> 0.0000 20 C 9.0640 -0.7030 0.0000 C.2 1 <1> 0.0000 21 O 9.0680 0.2970 0.0000 O.2 1 <1> 0.0000 22 O 9.9280 -1.2060 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 18 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 16 2 7 5 6 1 8 5 15 2 9 6 7 ar 10 6 12 ar 11 7 8 ar 12 7 11 1 13 8 9 ar 14 9 10 ar 15 10 12 ar 16 12 13 1 17 13 14 2 18 13 16 1 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 2 24 20 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Oxotomaymycin 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.2250 2.3680 0.0000 O.2 1 <1> 0.0000 2 C 5.6590 1.4670 0.0000 C.2 1 <1> 0.0000 3 C 5.0350 0.6850 0.0000 C.3 1 <1> 0.0000 4 C 4.0450 0.7720 0.0000 C.3 1 <1> 0.0000 5 C 3.6550 -0.1430 0.0000 C.2 1 <1> 0.0000 6 C 2.6800 -0.3650 0.0000 C.2 1 <1> 0.0000 7 C 2.0000 0.3680 0.0000 C.3 1 <1> 0.0000 8 C 4.4030 -0.7980 0.0000 C.3 1 <1> 0.0000 9 N 5.2580 -0.2900 0.0000 N.am 1 <1> 0.0000 10 C 6.1590 -0.7240 0.0000 C.2 1 <1> 0.0000 11 C 7.0600 -0.2900 0.0000 C.ar 1 <1> 0.0000 12 C 7.8120 -1.0100 0.0000 C.ar 1 <1> 0.0000 13 C 8.8100 -0.7110 0.0000 C.ar 1 <1> 0.0000 14 C 9.0420 0.3050 0.0000 C.ar 1 <1> 0.0000 15 C 8.2730 1.0070 0.0000 C.ar 1 <1> 0.0000 16 O 9.9960 0.6030 0.0000 O.3 1 <1> 0.0000 17 O 9.5400 -1.3940 0.0000 O.3 1 <1> 0.0000 18 C 9.3140 -2.3680 0.0000 C.3 1 <1> 0.0000 19 C 7.2820 0.6850 0.0000 C.ar 1 <1> 0.0000 20 O 6.1590 -1.7240 0.0000 O.2 1 <1> 0.0000 21 N 6.6590 1.4670 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 21 am 4 3 4 1 5 3 9 1 6 4 5 1 7 5 6 2 8 5 8 1 9 6 7 1 10 8 9 1 11 9 10 am 12 10 11 1 13 10 20 2 14 11 12 ar 15 11 19 ar 16 12 13 ar 17 13 14 ar 18 13 17 1 19 14 15 ar 20 14 16 1 21 15 19 ar 22 17 18 1 23 19 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Bripiodionen 21 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.2390 0.8180 0.0000 O.3 1 <1> 0.0000 2 C 6.3730 1.3180 0.0000 C.2 1 <1> 0.0000 3 C 6.3730 2.3180 0.0000 C.2 1 <1> 0.0000 4 C 7.2390 2.8180 0.0000 C.2 1 <1> 0.0000 5 C 8.1050 2.3180 0.0000 C.3 1 <1> 0.0000 6 C 8.9710 2.8180 0.0000 C.3 1 <1> 0.0000 7 C 5.5070 0.8180 0.0000 C.2 1 <1> 0.0000 8 C 4.5940 1.2250 0.0000 C.2 1 <1> 0.0000 9 N 3.9250 0.4810 0.0000 N.am 1 <1> 0.0000 10 C 4.4250 -0.3850 0.0000 C.3 1 <1> 0.0000 11 C 4.0180 -1.2980 0.0000 C.3 1 <1> 0.0000 12 C 3.0230 -1.4030 0.0000 C.2 1 <1> 0.0000 13 N 2.6170 -2.3160 0.0000 N.am 1 <1> 0.0000 14 O 2.4360 -0.5940 0.0000 O.2 1 <1> 0.0000 15 O 4.3860 2.2030 0.0000 O.2 1 <1> 0.0000 16 C 5.4030 -0.1770 0.0000 C.2 1 <1> 0.0000 17 O 6.1460 -0.8460 0.0000 O.2 1 <1> 0.0000 18 C 8.1050 1.3180 0.0000 C.3 1 <1> 0.0000 19 C 8.9710 0.8180 0.0000 C.3 1 <1> 0.0000 20 C 8.9710 -0.1820 0.0000 C.3 1 <1> 0.0000 21 C 9.8370 1.3180 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 18 1 3 2 3 1 4 2 7 2 5 3 4 2 6 4 5 1 7 5 6 1 8 5 18 1 9 7 8 1 10 7 16 1 11 8 9 am 12 8 15 2 13 9 10 1 14 10 11 1 15 10 16 1 16 11 12 1 17 12 13 am 18 12 14 2 19 16 17 2 20 18 19 1 21 19 20 1 22 19 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-Naphthalenecarboxamide, 5-acetyl-3-amino-1,4-dihydro-1,4-dioxo- 19 20 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 -1.7280 0.0000 O.2 1 <1> 0.0000 2 C 5.1350 -0.7280 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 -0.2280 0.0000 C.2 1 <1> 0.0000 4 C 4.2690 0.7720 0.0000 C.2 1 <1> 0.0000 5 C 3.4030 1.2720 0.0000 C.2 1 <1> 0.0000 6 N 2.5370 0.7720 0.0000 N.am 1 <1> 0.0000 7 O 3.4030 2.2720 0.0000 O.2 1 <1> 0.0000 8 C 5.1350 1.2720 0.0000 C.2 1 <1> 0.0000 9 C 6.0010 0.7720 0.0000 C.ar 1 <1> 0.0000 10 C 6.8950 1.3070 0.0000 C.ar 1 <1> 0.0000 11 C 7.8010 0.7930 0.0000 C.ar 1 <1> 0.0000 12 C 7.8010 -0.2480 0.0000 C.ar 1 <1> 0.0000 13 C 6.8950 -0.7620 0.0000 C.ar 1 <1> 0.0000 14 C 6.8830 -1.7620 0.0000 C.2 1 <1> 0.0000 15 C 7.7440 -2.2720 0.0000 C.3 1 <1> 0.0000 16 O 6.0120 -2.2520 0.0000 O.2 1 <1> 0.0000 17 O 5.1350 2.2720 0.0000 O.2 1 <1> 0.0000 18 N 3.4030 -0.7280 0.0000 N.pl3 1 <1> 0.0000 19 C 6.0010 -0.2280 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 19 1 4 3 4 2 5 3 18 1 6 4 5 1 7 4 8 1 8 5 6 am 9 5 7 2 10 8 9 1 11 8 17 2 12 9 10 ar 13 9 19 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 1 18 13 19 ar 19 14 15 1 20 14 16 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Epiderstatin 21 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.0620 1.5600 0.0000 O.2 1 <1> 0.0000 2 C 7.1960 2.0600 0.0000 C.2 1 <1> 0.0000 3 C 7.1960 3.0600 0.0000 C.3 1 <1> 0.0000 4 C 8.0620 3.5600 0.0000 C.3 1 <1> 0.0000 5 C 6.3300 3.5600 0.0000 C.3 1 <1> 0.0000 6 C 5.4640 3.0600 0.0000 C.3 1 <1> 0.0000 7 C 4.5980 3.5600 0.0000 C.3 1 <1> 0.0000 8 C 5.4640 2.0600 0.0000 C.2 1 <1> 0.0000 9 C 4.5980 1.5600 0.0000 C.2 1 <1> 0.0000 10 C 4.5980 0.5600 0.0000 C.2 1 <1> 0.0000 11 C 3.7320 0.0600 0.0000 C.3 1 <1> 0.0000 12 C 3.7320 -0.9400 0.0000 C.3 1 <1> 0.0000 13 C 4.5980 -1.4400 0.0000 C.3 1 <1> 0.0000 14 C 4.5980 -2.4400 0.0000 C.2 1 <1> 0.0000 15 N 3.7320 -2.9400 0.0000 N.am 1 <1> 0.0000 16 C 2.8660 -2.4400 0.0000 C.2 1 <1> 0.0000 17 O 2.0000 -2.9400 0.0000 O.2 1 <1> 0.0000 18 O 5.4640 -2.9400 0.0000 O.2 1 <1> 0.0000 19 C 2.8660 -1.4400 0.0000 C.3 1 <1> 0.0000 20 O 5.4640 0.0600 0.0000 O.2 1 <1> 0.0000 21 N 6.3300 1.5600 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 21 am 4 3 4 1 5 3 5 1 6 5 6 1 7 6 7 1 8 6 8 1 9 8 9 2 10 8 21 1 11 9 10 1 12 10 11 1 13 10 20 2 14 11 12 1 15 12 13 1 16 12 19 1 17 13 14 1 18 14 15 am 19 14 18 2 20 15 16 am 21 16 17 2 22 16 19 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE abyssomicin i 25 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.9030 1.7230 0.0000 O.3 1 <1> 0.0000 2 C 3.9030 0.7230 0.0000 C.2 1 <1> 0.0000 3 C 3.1660 0.0560 0.0000 C.2 1 <1> 0.0000 4 C 2.9940 -0.9010 0.0000 C.2 1 <1> 0.0000 5 C 3.3700 -1.7970 0.0000 C.3 1 <1> 0.0000 6 C 4.1730 -2.3450 0.0000 C.3 1 <1> 0.0000 7 C 5.1450 -2.3680 0.0000 C.3 1 <1> 0.0000 8 C 4.6260 -3.2230 0.0000 C.3 1 <1> 0.0000 9 C 5.9730 -1.8590 0.0000 C.3 1 <1> 0.0000 10 C 6.3910 -0.9810 0.0000 C.2 1 <1> 0.0000 11 C 6.2650 -0.0170 0.0000 C.2 1 <1> 0.0000 12 C 5.6350 0.7230 0.0000 C.3 1 <1> 0.0000 13 C 5.6350 1.7230 0.0000 C.3 1 <1> 0.0000 14 O 6.1350 2.5890 0.0000 O.3 1 <1> 0.0000 15 O 6.4980 -2.7100 0.0000 O.3 1 <1> 0.0000 16 O 2.0000 -1.0110 0.0000 O.2 1 <1> 0.0000 17 C 3.5710 -0.8520 0.0000 C.2 1 <1> 0.0000 18 O 2.8050 -1.4950 0.0000 O.2 1 <1> 0.0000 19 O 4.5590 -0.7490 0.0000 O.3 1 <1> 0.0000 20 C 4.7690 0.2230 0.0000 C.3 1 <1> 0.0000 21 C 4.3690 0.8230 0.0000 C.3 1 <1> 0.0000 22 C 4.3690 1.6230 0.0000 C.3 1 <1> 0.0000 23 C 3.6620 2.3300 0.0000 C.3 1 <1> 0.0000 24 C 4.7690 2.2230 0.0000 C.3 1 <1> 0.0000 25 C 4.7690 3.2230 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 24 1 3 2 3 2 4 2 20 1 5 3 4 1 6 3 17 1 7 4 5 1 8 4 16 2 9 5 6 1 10 6 7 1 11 7 8 1 12 7 9 1 13 9 10 1 14 9 15 1 15 10 11 2 16 11 12 1 17 12 13 1 18 12 20 1 19 13 14 1 20 13 24 1 21 17 18 2 22 17 19 1 23 19 20 1 24 20 21 1 25 21 22 1 26 22 23 1 27 22 24 1 28 24 25 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 8-Dehydroxythienamycin 17 18 1 0 0 SMALL NO_CHARGES @ATOM 1 S 7.2190 0.1440 0.0000 S.3 1 <1> 0.0000 2 C 7.7190 1.0100 0.0000 C.3 1 <1> 0.0000 3 C 8.7190 1.0100 0.0000 C.3 1 <1> 0.0000 4 N 9.2190 1.8760 0.0000 N.3 1 <1> 0.0000 5 C 6.2190 0.1440 0.0000 C.2 1 <1> 0.0000 6 C 5.6310 -0.6650 0.0000 C.2 1 <1> 0.0000 7 C 5.9400 -1.6160 0.0000 C.2 1 <1> 0.0000 8 O 5.2710 -2.3590 0.0000 O.2 1 <1> 0.0000 9 O 6.9190 -1.8240 0.0000 O.3 1 <1> 0.0000 10 N 4.6800 -0.3560 0.0000 N.am 1 <1> 0.0000 11 C 3.6720 -0.3600 0.0000 C.2 1 <1> 0.0000 12 C 3.6720 0.6480 0.0000 C.3 1 <1> 0.0000 13 C 2.9660 1.3570 0.0000 C.3 1 <1> 0.0000 14 C 2.0000 1.1000 0.0000 C.3 1 <1> 0.0000 15 O 2.9660 -1.0680 0.0000 O.2 1 <1> 0.0000 16 C 4.6800 0.6440 0.0000 C.3 1 <1> 0.0000 17 C 5.6310 0.9530 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 5 6 2 6 5 17 1 7 6 7 1 8 6 10 1 9 7 8 2 10 7 9 1 11 10 11 am 12 10 16 1 13 11 12 1 14 11 15 2 15 12 13 1 16 12 16 1 17 13 14 1 18 16 17 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Terpentecin 26 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.9030 1.0170 0.0000 O.3 1 <1> 0.0000 2 C 2.9030 2.0170 0.0000 C.3 1 <1> 0.0000 3 C 3.7690 1.5170 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 2.3830 0.0000 C.2 1 <1> 0.0000 5 C 3.7690 3.2490 0.0000 C.2 1 <1> 0.0000 6 O 4.2690 4.1150 0.0000 O.2 1 <1> 0.0000 7 O 5.2690 2.3830 0.0000 O.2 1 <1> 0.0000 8 C 4.2690 0.6510 0.0000 C.3 1 <1> 0.0000 9 C 3.7690 -0.2150 0.0000 C.3 1 <1> 0.0000 10 C 4.2690 -1.0810 0.0000 C.3 1 <1> 0.0000 11 C 4.7690 -0.2150 0.0000 C.3 1 <1> 0.0000 12 C 3.4030 -1.5810 0.0000 C.3 1 <1> 0.0000 13 C 2.5370 -1.0810 0.0000 C.3 1 <1> 0.0000 14 C 3.4030 -2.5810 0.0000 C.3 1 <1> 0.0000 15 C 4.2690 -3.0810 0.0000 C.2 1 <1> 0.0000 16 C 5.1350 -2.5810 0.0000 C.3 1 <1> 0.0000 17 C 5.1350 -3.5810 0.0000 C.3 1 <1> 0.0000 18 C 6.0290 -3.1150 0.0000 C.2 1 <1> 0.0000 19 C 6.0170 -4.1150 0.0000 C.3 1 <1> 0.0000 20 C 6.9350 -2.6020 0.0000 C.2 1 <1> 0.0000 21 C 6.9350 -1.5600 0.0000 C.3 1 <1> 0.0000 22 C 6.0290 -1.0460 0.0000 C.3 1 <1> 0.0000 23 O 4.2690 -4.0810 0.0000 O.2 1 <1> 0.0000 24 O 2.5370 -3.0810 0.0000 O.3 1 <1> 0.0000 25 C 5.1350 -1.5810 0.0000 C.3 1 <1> 0.0000 26 O 5.2690 0.6510 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 4 7 2 8 5 6 2 9 8 9 1 10 8 26 1 11 9 10 1 12 10 11 1 13 10 12 1 14 10 25 1 15 12 13 1 16 12 14 1 17 14 15 1 18 14 24 1 19 15 16 1 20 15 23 2 21 16 17 1 22 16 18 1 23 16 25 1 24 18 19 1 25 18 20 2 26 20 21 1 27 21 22 1 28 22 25 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Tetrodecamycin 24 27 1 0 0 SMALL NO_CHARGES @ATOM 1 O 9.8410 0.3480 0.0000 O.3 1 <1> 0.0000 2 C 9.0640 -0.2820 0.0000 C.3 1 <1> 0.0000 3 C 10.0420 -0.6400 0.0000 C.3 1 <1> 0.0000 4 C 10.2130 -1.6680 0.0000 C.3 1 <1> 0.0000 5 C 9.4030 -2.3230 0.0000 C.3 1 <1> 0.0000 6 C 8.4340 -1.9420 0.0000 C.3 1 <1> 0.0000 7 C 8.7060 0.6520 0.0000 C.3 1 <1> 0.0000 8 C 6.8410 1.0990 0.0000 C.3 1 <1> 0.0000 9 C 6.1040 2.0820 0.0000 C.3 1 <1> 0.0000 10 C 5.6040 2.9480 0.0000 C.3 1 <1> 0.0000 11 C 6.5820 0.1340 0.0000 C.3 1 <1> 0.0000 12 C 5.2160 -1.2320 0.0000 C.2 1 <1> 0.0000 13 C 4.2160 -1.2320 0.0000 C.2 1 <1> 0.0000 14 C 3.5490 -1.9700 0.0000 C.2 1 <1> 0.0000 15 O 3.7550 -2.9480 0.0000 O.2 1 <1> 0.0000 16 O 2.6410 -1.5640 0.0000 O.3 1 <1> 0.0000 17 C 2.7440 -0.5760 0.0000 C.2 1 <1> 0.0000 18 C 2.0000 0.0920 0.0000 C.2 1 <1> 0.0000 19 C 3.7160 -0.3660 0.0000 C.2 1 <1> 0.0000 20 O 5.7160 -2.0990 0.0000 O.2 1 <1> 0.0000 21 C 6.3230 -0.8320 0.0000 C.3 1 <1> 0.0000 22 O 4.2160 0.5000 0.0000 O.3 1 <1> 0.0000 23 O 9.2500 1.4900 0.0000 O.3 1 <1> 0.0000 24 C 8.2870 -0.9110 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 2 24 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 24 1 9 7 8 1 10 7 23 1 11 8 9 1 12 8 22 1 13 9 10 1 14 9 11 1 15 11 12 1 16 11 21 1 17 11 24 1 18 12 13 1 19 12 20 2 20 13 14 1 21 13 19 2 22 14 15 2 23 14 16 1 24 16 17 1 25 17 18 2 26 17 19 1 27 19 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Quinocarmycin citrate 24 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.9880 5.4970 0.0000 O.3 1 <1> 0.0000 2 C 7.5070 4.6330 0.0000 C.3 1 <1> 0.0000 3 C 6.9430 3.7980 0.0000 C.3 1 <1> 0.0000 4 C 7.9380 3.7050 0.0000 C.3 1 <1> 0.0000 5 C 6.8420 2.7620 0.0000 C.ar 1 <1> 0.0000 6 C 7.7290 2.1380 0.0000 C.ar 1 <1> 0.0000 7 C 7.6240 1.0580 0.0000 C.ar 1 <1> 0.0000 8 C 6.6330 0.6160 0.0000 C.ar 1 <1> 0.0000 9 C 5.7600 1.2610 0.0000 C.ar 1 <1> 0.0000 10 O 8.6380 2.5550 0.0000 O.3 1 <1> 0.0000 11 C 9.4540 1.9760 0.0000 C.3 1 <1> 0.0000 12 C 5.8900 2.3380 0.0000 C.ar 1 <1> 0.0000 13 C 5.0520 2.9570 0.0000 C.3 1 <1> 0.0000 14 C 5.1770 3.9910 0.0000 C.3 1 <1> 0.0000 15 C 3.6420 5.2340 0.0000 C.3 1 <1> 0.0000 16 C 1.8100 4.4750 0.0000 C.3 1 <1> 0.0000 17 C 1.3100 3.6090 0.0000 C.2 1 <1> 0.0000 18 O 1.8100 2.7430 0.0000 O.2 1 <1> 0.0000 19 O 0.3100 3.6090 0.0000 O.3 1 <1> 0.0000 20 C 1.5510 5.4410 0.0000 C.3 1 <1> 0.0000 21 C 3.3830 6.2000 0.0000 C.3 1 <1> 0.0000 22 N 4.1200 7.1830 0.0000 N.3 1 <1> 0.0000 23 N 6.0910 4.3980 0.0000 N.3 1 <1> 0.0000 24 C 5.9860 5.3920 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 24 1 3 2 3 1 4 3 4 1 5 3 5 1 6 3 23 1 7 5 6 ar 8 5 12 ar 9 6 7 ar 10 6 10 1 11 7 8 ar 12 8 9 ar 13 9 12 ar 14 10 11 1 15 12 13 1 16 13 14 1 17 14 15 1 18 14 23 1 19 15 16 1 20 15 22 1 21 16 17 1 22 16 20 1 23 17 18 2 24 17 19 1 25 20 21 1 26 21 22 1 27 21 24 1 28 23 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Dihydrotetrodecamycin 24 27 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2160 0.5000 0.0000 O.3 1 <1> 0.0000 2 C 3.7160 -0.3660 0.0000 C.2 1 <1> 0.0000 3 C 2.7440 -0.5760 0.0000 C.3 1 <1> 0.0000 4 C 2.0000 0.0920 0.0000 C.3 1 <1> 0.0000 5 O 2.6410 -1.5640 0.0000 O.3 1 <1> 0.0000 6 C 3.5490 -1.9700 0.0000 C.2 1 <1> 0.0000 7 O 3.7550 -2.9480 0.0000 O.2 1 <1> 0.0000 8 C 4.2160 -1.2320 0.0000 C.2 1 <1> 0.0000 9 C 5.2160 -1.2320 0.0000 C.2 1 <1> 0.0000 10 C 6.5820 0.1340 0.0000 C.3 1 <1> 0.0000 11 C 6.3230 -0.8320 0.0000 C.3 1 <1> 0.0000 12 C 6.1040 2.0820 0.0000 C.3 1 <1> 0.0000 13 C 5.6040 2.9480 0.0000 C.3 1 <1> 0.0000 14 C 8.2870 -0.9110 0.0000 C.3 1 <1> 0.0000 15 C 8.4340 -1.9420 0.0000 C.3 1 <1> 0.0000 16 C 9.4030 -2.3230 0.0000 C.3 1 <1> 0.0000 17 C 10.2130 -1.6680 0.0000 C.3 1 <1> 0.0000 18 C 10.0420 -0.6400 0.0000 C.3 1 <1> 0.0000 19 C 9.0640 -0.2820 0.0000 C.3 1 <1> 0.0000 20 C 8.7060 0.6520 0.0000 C.3 1 <1> 0.0000 21 O 9.2500 1.4900 0.0000 O.3 1 <1> 0.0000 22 O 9.8410 0.3480 0.0000 O.3 1 <1> 0.0000 23 O 5.7160 -2.0990 0.0000 O.2 1 <1> 0.0000 24 C 6.8410 1.0990 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 24 1 3 2 3 1 4 2 8 2 5 3 4 1 6 3 5 1 7 5 6 1 8 6 7 2 9 6 8 1 10 8 9 1 11 9 10 1 12 9 23 2 13 10 11 1 14 10 12 1 15 10 14 1 16 12 13 1 17 12 24 1 18 14 15 1 19 14 19 1 20 15 16 1 21 16 17 1 22 17 18 1 23 18 19 1 24 19 20 1 25 19 22 1 26 20 21 1 27 20 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE coniothyrione 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 8.0620 -0.9690 0.0000 Cl 1 <1> 0.0000 2 C 7.0620 -0.9690 0.0000 C.2 1 <1> 0.0000 3 C 6.4780 -1.7740 0.0000 C.2 1 <1> 0.0000 4 C 5.5320 -1.4690 0.0000 C.3 1 <1> 0.0000 5 C 5.5320 -0.4690 0.0000 C.3 1 <1> 0.0000 6 C 4.6660 0.0310 0.0000 C.2 1 <1> 0.0000 7 C 3.8000 -0.4690 0.0000 C.ar 1 <1> 0.0000 8 C 2.9060 0.0660 0.0000 C.ar 1 <1> 0.0000 9 C 2.0000 -0.4480 0.0000 C.ar 1 <1> 0.0000 10 C 2.0000 -1.4900 0.0000 C.ar 1 <1> 0.0000 11 C 2.9060 -2.0030 0.0000 C.ar 1 <1> 0.0000 12 O 2.9180 1.0660 0.0000 O.3 1 <1> 0.0000 13 C 3.8000 -1.4690 0.0000 C.ar 1 <1> 0.0000 14 O 4.6660 1.0310 0.0000 O.2 1 <1> 0.0000 15 O 4.6660 -1.9690 0.0000 O.3 1 <1> 0.0000 16 C 6.4780 -0.1640 0.0000 C.3 1 <1> 0.0000 17 C 7.2880 0.4220 0.0000 C.2 1 <1> 0.0000 18 O 8.2010 0.0140 0.0000 O.2 1 <1> 0.0000 19 O 7.1860 1.4170 0.0000 O.3 1 <1> 0.0000 20 C 7.9960 2.0030 0.0000 C.3 1 <1> 0.0000 21 O 6.1710 0.7880 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 2 3 2 16 1 4 3 4 1 5 4 5 1 6 4 15 1 7 5 6 1 8 5 16 1 9 6 7 1 10 6 14 2 11 7 8 ar 12 7 13 ar 13 8 9 ar 14 8 12 1 15 9 10 ar 16 10 11 ar 17 11 13 ar 18 13 15 1 19 16 17 1 20 16 21 1 21 17 18 2 22 17 19 1 23 19 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Actiketal 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.5440 -0.1000 0.0000 O.3 1 <1> 0.0000 2 C 4.5980 0.2050 0.0000 C.ar 1 <1> 0.0000 3 C 3.7320 -0.2950 0.0000 C.ar 1 <1> 0.0000 4 C 3.7320 -1.2950 0.0000 C.3 1 <1> 0.0000 5 C 2.8660 0.2050 0.0000 C.ar 1 <1> 0.0000 6 C 2.8660 1.2050 0.0000 C.ar 1 <1> 0.0000 7 C 2.0000 1.7050 0.0000 C.3 1 <1> 0.0000 8 C 3.7320 1.7050 0.0000 C.ar 1 <1> 0.0000 9 C 4.5980 1.2050 0.0000 C.ar 1 <1> 0.0000 10 C 5.5440 1.5090 0.0000 C.2 1 <1> 0.0000 11 O 5.8550 2.4600 0.0000 O.2 1 <1> 0.0000 12 C 6.1280 0.7050 0.0000 C.3 1 <1> 0.0000 13 C 6.9370 0.1170 0.0000 C.3 1 <1> 0.0000 14 C 7.8500 0.5240 0.0000 C.3 1 <1> 0.0000 15 C 8.6600 -0.0640 0.0000 C.2 1 <1> 0.0000 16 N 8.5550 -1.0590 0.0000 N.am 1 <1> 0.0000 17 C 7.6410 -1.4650 0.0000 C.2 1 <1> 0.0000 18 O 7.5370 -2.4600 0.0000 O.2 1 <1> 0.0000 19 O 9.5730 0.3430 0.0000 O.2 1 <1> 0.0000 20 C 6.8320 -0.8780 0.0000 C.3 1 <1> 0.0000 21 O 6.9370 1.2920 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 12 1 3 2 3 ar 4 2 9 ar 5 3 4 1 6 3 5 ar 7 5 6 ar 8 6 7 1 9 6 8 ar 10 8 9 ar 11 9 10 1 12 10 11 2 13 10 12 1 14 12 13 1 15 12 21 1 16 13 14 1 17 13 20 1 18 14 15 1 19 15 16 am 20 15 19 2 21 16 17 am 22 17 18 2 23 17 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Neothramycin B 19 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.6570 -1.3430 0.0000 O.3 1 <1> 0.0000 2 C 2.7480 -0.3470 0.0000 C.3 1 <1> 0.0000 3 C 2.0000 0.3080 0.0000 C.3 1 <1> 0.0000 4 C 2.3900 1.2220 0.0000 C.3 1 <1> 0.0000 5 C 3.3800 1.1360 0.0000 C.3 1 <1> 0.0000 6 C 4.0040 1.9170 0.0000 C.2 1 <1> 0.0000 7 N 5.0040 1.9170 0.0000 N.2 1 <1> 0.0000 8 C 5.6270 1.1360 0.0000 C.ar 1 <1> 0.0000 9 C 6.6180 1.4580 0.0000 C.ar 1 <1> 0.0000 10 C 7.3870 0.7550 0.0000 C.ar 1 <1> 0.0000 11 C 7.1550 -0.2600 0.0000 C.ar 1 <1> 0.0000 12 C 6.1570 -0.5600 0.0000 C.ar 1 <1> 0.0000 13 O 7.8850 -0.9430 0.0000 O.3 1 <1> 0.0000 14 C 7.6590 -1.9170 0.0000 C.3 1 <1> 0.0000 15 O 8.3410 1.0540 0.0000 O.3 1 <1> 0.0000 16 C 5.4050 0.1610 0.0000 C.ar 1 <1> 0.0000 17 C 4.5040 -0.2730 0.0000 C.2 1 <1> 0.0000 18 O 4.5040 -1.2730 0.0000 O.2 1 <1> 0.0000 19 N 3.6030 0.1610 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 19 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 19 1 8 6 7 2 9 7 8 1 10 8 9 ar 11 8 16 ar 12 9 10 ar 13 10 11 ar 14 10 15 1 15 11 12 ar 16 11 13 1 17 12 16 ar 18 13 14 1 19 16 17 1 20 17 18 2 21 17 19 am @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic MC-916-A 19 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.6570 -1.3430 0.0000 O.3 1 <1> 0.0000 2 C 2.7480 -0.3470 0.0000 C.3 1 <1> 0.0000 3 C 2.0000 0.3080 0.0000 C.3 1 <1> 0.0000 4 C 2.3900 1.2220 0.0000 C.3 1 <1> 0.0000 5 C 3.3800 1.1360 0.0000 C.3 1 <1> 0.0000 6 C 4.0040 1.9170 0.0000 C.2 1 <1> 0.0000 7 N 5.0040 1.9170 0.0000 N.2 1 <1> 0.0000 8 C 5.6270 1.1360 0.0000 C.ar 1 <1> 0.0000 9 C 6.6180 1.4580 0.0000 C.ar 1 <1> 0.0000 10 C 7.3870 0.7550 0.0000 C.ar 1 <1> 0.0000 11 C 7.1550 -0.2600 0.0000 C.ar 1 <1> 0.0000 12 C 6.1570 -0.5600 0.0000 C.ar 1 <1> 0.0000 13 O 7.8850 -0.9430 0.0000 O.3 1 <1> 0.0000 14 C 7.6590 -1.9170 0.0000 C.3 1 <1> 0.0000 15 O 8.3410 1.0540 0.0000 O.3 1 <1> 0.0000 16 C 5.4050 0.1610 0.0000 C.ar 1 <1> 0.0000 17 C 4.5040 -0.2730 0.0000 C.2 1 <1> 0.0000 18 O 4.5040 -1.2730 0.0000 O.2 1 <1> 0.0000 19 N 3.6030 0.1610 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 19 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 19 1 8 6 7 2 9 7 8 1 10 8 9 ar 11 8 16 ar 12 9 10 ar 13 10 11 ar 14 10 15 1 15 11 12 ar 16 11 13 1 17 12 16 ar 18 13 14 1 19 16 17 1 20 17 18 2 21 17 19 am @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE juglomycin a 20 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 5 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 6 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 16 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 18 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 19 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 20 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 4 5 1 6 4 6 2 7 5 7 1 8 7 8 1 9 8 9 2 10 8 19 1 11 9 10 1 12 10 11 1 13 10 18 2 14 11 12 ar 15 11 17 ar 16 12 13 ar 17 12 16 1 18 13 14 ar 19 14 15 ar 20 15 17 ar 21 17 19 1 22 19 20 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE juglomycin b 20 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 5 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 6 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 16 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 18 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 19 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 20 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 4 5 1 6 4 6 2 7 5 7 1 8 7 8 1 9 8 9 2 10 8 19 1 11 9 10 1 12 10 11 1 13 10 18 2 14 11 12 ar 15 11 17 ar 16 12 13 ar 17 12 16 1 18 13 14 ar 19 14 15 ar 20 15 17 ar 21 17 19 1 22 19 20 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Desferrithiocin 16 17 1 0 0 SMALL NO_CHARGES @ATOM 1 S 5.3500 4.2080 0.0000 S.3 1 <1> 0.0000 2 C 4.5410 3.6200 0.0000 C.2 1 <1> 0.0000 3 C 4.5410 2.6200 0.0000 C.2 1 <1> 0.0000 4 C 3.6750 2.1200 0.0000 C.2 1 <1> 0.0000 5 C 3.6750 1.1200 0.0000 C.2 1 <1> 0.0000 6 C 4.5410 0.6200 0.0000 C.2 1 <1> 0.0000 7 C 5.4070 1.1200 0.0000 C.2 1 <1> 0.0000 8 O 2.8090 2.6200 0.0000 O.2 1 <1> 0.0000 9 N 5.4070 2.1200 0.0000 N.2 1 <1> 0.0000 10 N 3.7320 4.2080 0.0000 N.pl3 1 <1> 0.0000 11 C 4.0410 5.1590 0.0000 C.3 1 <1> 0.0000 12 C 4.0410 6.1590 0.0000 C.2 1 <1> 0.0000 13 O 3.1750 6.6590 0.0000 O.2 1 <1> 0.0000 14 O 4.9070 6.6590 0.0000 O.3 1 <1> 0.0000 15 C 3.0900 5.4680 0.0000 C.3 1 <1> 0.0000 16 C 5.0410 5.1590 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 16 1 3 2 3 2 4 2 10 1 5 3 4 1 6 3 9 1 7 4 5 1 8 4 8 2 9 5 6 2 10 6 7 1 11 7 9 2 12 10 11 1 13 11 12 1 14 11 15 1 15 11 16 1 16 12 13 2 17 12 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE MolPort-004-808-525 13 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 -0.7500 0.0000 O.3 1 <1> 0.0000 2 O 6.8670 0.7500 0.0000 O.2 1 <1> 0.0000 3 O 3.4030 0.7500 0.0000 O.2 1 <1> 0.0000 4 N 5.1350 0.7500 0.0000 N.am 1 <1> 0.0000 5 N 6.0010 -0.7500 0.0000 N.ar 1 <1> 0.0000 6 N 4.2690 -1.7500 0.0000 N.ar 1 <1> 0.0000 7 C 5.1350 -0.2500 0.0000 C.ar 1 <1> 0.0000 8 C 4.2690 -0.7500 0.0000 C.ar 1 <1> 0.0000 9 C 6.0010 1.2500 0.0000 C.2 1 <1> 0.0000 10 C 6.0010 -1.7500 0.0000 C.ar 1 <1> 0.0000 11 C 5.1350 -2.2500 0.0000 C.ar 1 <1> 0.0000 12 C 6.0010 2.2500 0.0000 C.3 1 <1> 0.0000 13 C 3.4030 -0.2500 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 13 1 2 2 9 2 3 3 13 2 4 4 7 1 5 4 9 am 6 5 7 ar 7 5 10 ar 8 6 8 ar 9 6 11 ar 10 7 8 ar 11 8 13 1 12 9 12 1 13 10 11 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Chicamycin B 19 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.4220 0.0850 0.0000 O.3 1 <1> 0.0000 2 C 3.3970 0.3080 0.0000 C.3 1 <1> 0.0000 3 C 4.1450 -0.3470 0.0000 C.3 1 <1> 0.0000 4 N 4.9990 0.1610 0.0000 N.am 1 <1> 0.0000 5 C 5.9000 -0.2730 0.0000 C.2 1 <1> 0.0000 6 C 6.8010 0.1610 0.0000 C.ar 1 <1> 0.0000 7 C 7.5540 -0.5600 0.0000 C.ar 1 <1> 0.0000 8 C 8.5520 -0.2600 0.0000 C.ar 1 <1> 0.0000 9 C 8.7830 0.7550 0.0000 C.ar 1 <1> 0.0000 10 C 8.0140 1.4580 0.0000 C.ar 1 <1> 0.0000 11 O 9.7380 1.0540 0.0000 O.3 1 <1> 0.0000 12 O 9.2820 -0.9430 0.0000 O.3 1 <1> 0.0000 13 C 9.0560 -1.9170 0.0000 C.3 1 <1> 0.0000 14 C 7.0240 1.1360 0.0000 C.ar 1 <1> 0.0000 15 N 6.4000 1.9170 0.0000 N.2 1 <1> 0.0000 16 C 5.4000 1.9170 0.0000 C.2 1 <1> 0.0000 17 O 5.9000 -1.2730 0.0000 O.2 1 <1> 0.0000 18 C 4.7770 1.1360 0.0000 C.3 1 <1> 0.0000 19 C 3.7870 1.2220 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 19 1 4 3 4 1 5 4 5 am 6 4 18 1 7 5 6 1 8 5 17 2 9 6 7 ar 10 6 14 ar 11 7 8 ar 12 8 9 ar 13 8 12 1 14 9 10 ar 15 9 11 1 16 10 14 ar 17 12 13 1 18 14 15 1 19 15 16 2 20 16 18 1 21 18 19 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Clavaminic acid 14 15 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6650 1.6540 0.0000 O.3 1 <1> 0.0000 2 C 5.2530 0.8450 0.0000 C.2 1 <1> 0.0000 3 C 6.2530 0.8450 0.0000 C.2 1 <1> 0.0000 4 C 6.7530 1.7110 0.0000 C.3 1 <1> 0.0000 5 N 7.7530 1.7110 0.0000 N.3 1 <1> 0.0000 6 C 4.6650 0.0360 0.0000 C.3 1 <1> 0.0000 7 C 4.9740 -0.9150 0.0000 C.2 1 <1> 0.0000 8 O 5.9520 -1.1230 0.0000 O.2 1 <1> 0.0000 9 O 4.3050 -1.6580 0.0000 O.3 1 <1> 0.0000 10 N 3.7140 0.3450 0.0000 N.am 1 <1> 0.0000 11 C 2.7060 0.3410 0.0000 C.2 1 <1> 0.0000 12 C 2.7060 1.3490 0.0000 C.3 1 <1> 0.0000 13 O 2.0000 -0.3680 0.0000 O.2 1 <1> 0.0000 14 C 3.7140 1.3450 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 14 1 3 2 3 2 4 2 6 1 5 3 4 1 6 4 5 1 7 6 7 1 8 6 10 1 9 7 8 2 10 7 9 1 11 10 11 am 12 10 14 1 13 11 12 1 14 11 13 2 15 12 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE MLS002701852 16 18 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5700 0.0840 0.0000 O.3 1 <1> 0.0000 2 C 2.8270 -0.8810 0.0000 C.2 1 <1> 0.0000 3 C 3.6300 -1.4740 0.0000 C.3 1 <1> 0.0000 4 C 2.6410 -1.5770 0.0000 C.2 1 <1> 0.0000 5 C 2.2360 -0.6690 0.0000 C.2 1 <1> 0.0000 6 C 2.9730 -0.0020 0.0000 C.3 1 <1> 0.0000 7 C 3.8390 -0.5020 0.0000 C.3 1 <1> 0.0000 8 C 4.7050 -0.0020 0.0000 C.2 1 <1> 0.0000 9 C 4.7050 0.9980 0.0000 C.2 1 <1> 0.0000 10 C 5.5710 1.4980 0.0000 C.2 1 <1> 0.0000 11 N 5.5710 2.4980 0.0000 N.am 1 <1> 0.0000 12 O 6.4370 0.9980 0.0000 O.2 1 <1> 0.0000 13 O 3.8390 1.4980 0.0000 O.3 1 <1> 0.0000 14 O 4.2980 -2.2180 0.0000 O.3 1 <1> 0.0000 15 O 2.0000 -1.4430 0.0000 O.2 1 <1> 0.0000 16 C 2.9730 0.9980 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 16 1 3 2 3 1 4 2 15 2 5 3 4 1 6 3 7 1 7 3 14 1 8 4 5 2 9 5 6 1 10 6 7 1 11 6 16 1 12 7 8 1 13 8 9 2 14 9 10 1 15 9 13 1 16 10 11 am 17 10 12 2 18 13 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Echinosporin 16 18 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.0320 0.0840 0.0000 O.3 1 <1> 0.0000 2 O 3.7630 1.4980 0.0000 O.3 1 <1> 0.0000 3 O 3.3040 -2.2180 0.0000 O.3 1 <1> 0.0000 4 O 5.6020 -1.4430 0.0000 O.2 1 <1> 0.0000 5 O 1.1650 0.9980 0.0000 O.2 1 <1> 0.0000 6 N 2.0310 2.4980 0.0000 N.am 1 <1> 0.0000 7 C 3.7630 -0.5020 0.0000 C.3 1 <1> 0.0000 8 C 4.6290 -0.0020 0.0000 C.3 1 <1> 0.0000 9 C 3.9720 -1.4740 0.0000 C.3 1 <1> 0.0000 10 C 4.6290 0.9980 0.0000 C.3 1 <1> 0.0000 11 C 5.3660 -0.6690 0.0000 C.2 1 <1> 0.0000 12 C 4.9610 -1.5770 0.0000 C.2 1 <1> 0.0000 13 C 2.8970 -0.0020 0.0000 C.2 1 <1> 0.0000 14 C 4.7750 -0.8810 0.0000 C.2 1 <1> 0.0000 15 C 2.8970 0.9980 0.0000 C.2 1 <1> 0.0000 16 C 2.0310 1.4980 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 10 1 2 1 14 1 3 2 10 1 4 2 15 1 5 3 9 1 6 4 14 2 7 5 16 2 8 6 16 am 9 7 8 1 10 7 9 1 11 7 13 1 12 8 10 1 13 8 11 1 14 9 12 1 15 9 14 1 16 11 12 2 17 13 15 2 18 15 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Ro 22-5417 14 15 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6650 0.2810 0.0000 O.3 1 <1> 0.0000 2 C 5.2530 -0.5280 0.0000 C.3 1 <1> 0.0000 3 C 6.2530 -0.5280 0.0000 C.3 1 <1> 0.0000 4 C 6.7530 0.3380 0.0000 C.3 1 <1> 0.0000 5 C 7.7530 0.3380 0.0000 C.2 1 <1> 0.0000 6 O 8.2530 -0.5280 0.0000 O.2 1 <1> 0.0000 7 O 8.2530 1.2040 0.0000 O.3 1 <1> 0.0000 8 N 6.2530 1.2040 0.0000 N.3 1 <1> 0.0000 9 C 4.6650 -1.3370 0.0000 C.3 1 <1> 0.0000 10 N 3.7140 -1.0280 0.0000 N.am 1 <1> 0.0000 11 C 2.7060 -1.0320 0.0000 C.2 1 <1> 0.0000 12 C 2.7060 -0.0240 0.0000 C.3 1 <1> 0.0000 13 O 2.0000 -1.7410 0.0000 O.2 1 <1> 0.0000 14 C 3.7140 -0.0280 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 14 1 3 2 3 1 4 2 9 1 5 3 4 1 6 4 5 1 7 4 8 1 8 5 6 2 9 5 7 1 10 9 10 1 11 10 11 am 12 10 14 1 13 11 12 1 14 11 13 2 15 12 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Dihydroclavaminic acid 14 15 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6650 1.3860 0.0000 O.3 1 <1> 0.0000 2 C 5.2530 0.5770 0.0000 C.3 1 <1> 0.0000 3 C 6.2530 0.5770 0.0000 C.3 1 <1> 0.0000 4 C 6.7530 1.4430 0.0000 C.3 1 <1> 0.0000 5 N 7.7530 1.4430 0.0000 N.3 1 <1> 0.0000 6 C 4.6650 -0.2320 0.0000 C.3 1 <1> 0.0000 7 C 4.9740 -1.1830 0.0000 C.2 1 <1> 0.0000 8 O 4.3050 -1.9260 0.0000 O.2 1 <1> 0.0000 9 O 5.9520 -1.3910 0.0000 O.3 1 <1> 0.0000 10 N 3.7140 0.0770 0.0000 N.am 1 <1> 0.0000 11 C 2.7060 0.0730 0.0000 C.2 1 <1> 0.0000 12 C 2.7060 1.0820 0.0000 C.3 1 <1> 0.0000 13 O 2.0000 -0.6350 0.0000 O.2 1 <1> 0.0000 14 C 3.7140 1.0770 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 14 1 3 2 3 1 4 2 6 1 5 3 4 1 6 4 5 1 7 6 7 1 8 6 10 1 9 7 8 2 10 7 9 1 11 10 11 am 12 10 14 1 13 11 12 1 14 11 13 2 15 12 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NIOSH/RN8790000 13 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3310 -0.1550 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 -0.6550 0.0000 C.3 1 <1> 0.0000 3 C 4.5980 -1.1550 0.0000 C.2 1 <1> 0.0000 4 C 3.7320 -0.6550 0.0000 C.2 1 <1> 0.0000 5 C 3.7320 0.3450 0.0000 C.2 1 <1> 0.0000 6 C 2.8660 0.8450 0.0000 C.2 1 <1> 0.0000 7 N 2.8660 1.8450 0.0000 N.am 1 <1> 0.0000 8 O 2.0000 0.3450 0.0000 O.2 1 <1> 0.0000 9 C 4.5980 0.8450 0.0000 C.2 1 <1> 0.0000 10 O 4.5980 1.8450 0.0000 O.2 1 <1> 0.0000 11 N 2.8660 -1.1550 0.0000 N.pl3 1 <1> 0.0000 12 O 4.5980 -2.1550 0.0000 O.2 1 <1> 0.0000 13 C 5.4640 0.3450 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 13 1 3 2 3 1 4 2 13 1 5 3 4 1 6 3 12 2 7 4 5 2 8 4 11 1 9 5 6 1 10 5 9 1 11 6 7 am 12 6 8 2 13 9 10 2 14 9 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Enaminomycin A 13 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.8680 0.0000 0.0000 O.3 1 <1> 0.0000 2 C 6.0010 -0.5000 0.0000 C.3 1 <1> 0.0000 3 C 5.1350 -1.0000 0.0000 C.2 1 <1> 0.0000 4 C 4.2690 -0.5000 0.0000 C.2 1 <1> 0.0000 5 C 4.2690 0.5000 0.0000 C.2 1 <1> 0.0000 6 C 3.4030 1.0000 0.0000 C.2 1 <1> 0.0000 7 O 3.4030 2.0000 0.0000 O.2 1 <1> 0.0000 8 O 2.5370 0.5000 0.0000 O.3 1 <1> 0.0000 9 C 5.1350 1.0000 0.0000 C.2 1 <1> 0.0000 10 O 5.1350 2.0000 0.0000 O.2 1 <1> 0.0000 11 N 3.4030 -1.0000 0.0000 N.pl3 1 <1> 0.0000 12 O 5.1350 -2.0000 0.0000 O.2 1 <1> 0.0000 13 C 6.0010 0.5000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 13 1 3 2 3 1 4 2 13 1 5 3 4 1 6 3 12 2 7 4 5 2 8 4 11 1 9 5 6 1 10 5 9 1 11 6 7 2 12 6 8 1 13 9 10 2 14 9 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE cyclo (l-Pro-l-His) 17 19 1 0 0 SMALL NO_CHARGES @ATOM 1 O 0.8660 -1.5000 0.0000 O.2 1 <1> 0.0000 2 C 0.8660 -0.5000 0.0000 C.2 1 <1> 0.0000 3 N 1.7320 0.0000 0.0000 N.am 1 <1> 0.0000 4 C 1.7320 1.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.8660 1.5000 0.0000 C.2 1 <1> 0.0000 6 N 0.0000 1.0000 0.0000 N.am 1 <1> 0.0000 7 C -0.9510 1.3090 0.0000 C.3 1 <1> 0.0000 8 C -1.5390 0.5000 0.0000 C.3 1 <1> 0.0000 9 C -0.9510 -0.3090 0.0000 C.3 1 <1> 0.0000 10 O 0.8660 2.5000 0.0000 O.2 1 <1> 0.0000 11 C 2.6980 0.7410 0.0000 C.3 1 <1> 0.0000 12 C 3.4050 1.4480 0.0000 C.3 1 <1> 0.0000 13 C 4.3930 1.2920 0.0000 C.3 1 <1> 0.0000 14 N 4.8470 2.1830 0.0000 N.2 1 <1> 0.0000 15 C 4.1400 2.8900 0.0000 C.2 1 <1> 0.0000 16 N 3.2490 2.4360 0.0000 N.pl3 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 am 3 2 17 1 4 3 4 1 5 4 5 1 6 4 11 1 7 5 6 am 8 5 10 2 9 6 7 1 10 6 17 1 11 7 8 1 12 8 9 1 13 9 17 1 14 11 12 1 15 12 13 1 16 12 16 1 17 13 14 1 18 14 15 2 19 15 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Clavulanate 14 15 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6650 1.3860 0.0000 O.3 1 <1> 0.0000 2 C 5.2530 0.5770 0.0000 C.2 1 <1> 0.0000 3 C 6.2530 0.5770 0.0000 C.2 1 <1> 0.0000 4 C 6.7530 1.4430 0.0000 C.3 1 <1> 0.0000 5 O 7.7530 1.4430 0.0000 O.3 1 <1> 0.0000 6 C 4.6650 -0.2320 0.0000 C.3 1 <1> 0.0000 7 C 4.9740 -1.1830 0.0000 C.2 1 <1> 0.0000 8 O 4.3050 -1.9260 0.0000 O.2 1 <1> 0.0000 9 O 5.9520 -1.3910 0.0000 O.3 1 <1> 0.0000 10 N 3.7140 0.0770 0.0000 N.am 1 <1> 0.0000 11 C 2.7060 0.0730 0.0000 C.2 1 <1> 0.0000 12 C 2.7060 1.0820 0.0000 C.3 1 <1> 0.0000 13 O 2.0000 -0.6350 0.0000 O.2 1 <1> 0.0000 14 C 3.7140 1.0770 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 14 1 3 2 3 2 4 2 6 1 5 3 4 1 6 4 5 1 7 6 7 1 8 6 10 1 9 7 8 2 10 7 9 1 11 10 11 am 12 10 14 1 13 11 12 1 14 11 13 2 15 12 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE BE 13793C 27 32 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.2590 -3.2120 0.0000 O.3 1 <1> 0.0000 2 C 3.2550 -3.1200 0.0000 C.2 1 <1> 0.0000 3 C 3.8560 -3.9630 0.0000 C.3 1 <1> 0.0000 4 C 4.8860 -3.8550 0.0000 C.2 1 <1> 0.0000 5 C 5.3010 -2.9060 0.0000 C.2 1 <1> 0.0000 6 C 4.6800 -2.0780 0.0000 C.2 1 <1> 0.0000 7 C 4.8890 -1.1060 0.0000 C.2 1 <1> 0.0000 8 C 5.7550 -0.6060 0.0000 C.2 1 <1> 0.0000 9 C 6.7020 -0.9110 0.0000 C.2 1 <1> 0.0000 10 N 7.2850 -0.1060 0.0000 N.2 1 <1> 0.0000 11 C 6.7020 0.6990 0.0000 C.2 1 <1> 0.0000 12 O 7.0120 1.6490 0.0000 O.2 1 <1> 0.0000 13 C 5.7550 0.3940 0.0000 C.2 1 <1> 0.0000 14 C 4.8890 0.8940 0.0000 C.2 1 <1> 0.0000 15 C 4.6800 1.8660 0.0000 C.2 1 <1> 0.0000 16 C 3.6910 1.9690 0.0000 C.2 1 <1> 0.0000 17 C 3.2550 2.9080 0.0000 C.2 1 <1> 0.0000 18 C 3.8560 3.7510 0.0000 C.2 1 <1> 0.0000 19 C 4.8860 3.6440 0.0000 C.3 1 <1> 0.0000 20 O 3.4450 4.6620 0.0000 O.2 1 <1> 0.0000 21 N 3.2860 1.0610 0.0000 N.2 1 <1> 0.0000 22 C 5.3010 2.6950 0.0000 C.3 1 <1> 0.0000 23 C 4.0230 0.3940 0.0000 C.2 1 <1> 0.0000 24 C 4.0230 -0.6060 0.0000 C.2 1 <1> 0.0000 25 N 3.2860 -1.2730 0.0000 N.pl3 1 <1> 0.0000 26 O 5.4760 -4.6620 0.0000 O.2 1 <1> 0.0000 27 C 3.6910 -2.1810 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 27 2 4 3 4 1 5 4 5 1 6 4 26 2 7 5 6 2 8 6 7 1 9 6 27 1 10 7 8 1 11 7 24 2 12 8 9 1 13 8 13 2 14 9 10 2 15 10 11 1 16 11 12 2 17 11 13 1 18 13 14 1 19 14 15 2 20 14 23 1 21 15 16 1 22 15 22 1 23 16 17 2 24 16 21 1 25 17 18 1 26 18 19 1 27 18 20 2 28 19 22 1 29 21 23 2 30 23 24 1 31 24 25 1 32 25 27 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CHEMBL113334 25 28 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 6.8830 -1.2120 0.0000 Cl 1 <1> 0.0000 2 C 6.8950 -0.2120 0.0000 C.ar 1 <1> 0.0000 3 C 7.8010 0.3020 0.0000 C.ar 1 <1> 0.0000 4 C 7.8010 1.3440 0.0000 C.ar 1 <1> 0.0000 5 C 6.8950 1.8580 0.0000 C.ar 1 <1> 0.0000 6 C 6.0010 1.3230 0.0000 C.ar 1 <1> 0.0000 7 C 5.1350 1.8230 0.0000 C.2 1 <1> 0.0000 8 C 4.2690 1.3230 0.0000 C.2 1 <1> 0.0000 9 C 3.4030 1.8230 0.0000 C.2 1 <1> 0.0000 10 O 3.4030 2.8230 0.0000 O.2 1 <1> 0.0000 11 O 2.5370 1.3230 0.0000 O.3 1 <1> 0.0000 12 C 4.2690 0.3230 0.0000 C.2 1 <1> 0.0000 13 N 5.1350 -0.1770 0.0000 N.pl3 1 <1> 0.0000 14 C 5.1350 -1.1770 0.0000 C.3 1 <1> 0.0000 15 C 5.6350 -2.0430 0.0000 C.3 1 <1> 0.0000 16 C 4.6350 -2.0430 0.0000 C.3 1 <1> 0.0000 17 O 5.1350 2.8230 0.0000 O.2 1 <1> 0.0000 18 F 8.6650 1.8470 0.0000 F 1 <1> 0.0000 19 N 8.6650 -0.2010 0.0000 N.pl3 1 <1> 0.0000 20 C 9.5800 0.2020 0.0000 C.3 1 <1> 0.0000 21 C 10.2460 -0.5440 0.0000 C.3 1 <1> 0.0000 22 C 9.7430 -1.4080 0.0000 C.3 1 <1> 0.0000 23 N 10.1460 -2.3230 0.0000 N.3 1 <1> 0.0000 24 C 8.7660 -1.1960 0.0000 C.3 1 <1> 0.0000 25 C 6.0010 0.3230 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 25 ar 4 3 4 ar 5 3 19 1 6 4 5 ar 7 4 18 1 8 5 6 ar 9 6 7 1 10 6 25 ar 11 7 8 1 12 7 17 2 13 8 9 1 14 8 12 2 15 9 10 2 16 9 11 1 17 12 13 1 18 13 14 1 19 13 25 1 20 14 15 1 21 14 16 1 22 15 16 1 23 19 20 1 24 19 24 1 25 20 21 1 26 21 22 1 27 22 23 1 28 22 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Prekinamycin 24 27 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6300 -2.3960 0.0000 O.3 1 <1> 0.0000 2 C 4.3110 -1.4490 0.0000 C.ar 1 <1> 0.0000 3 C 3.2960 -1.2400 0.0000 C.ar 1 <1> 0.0000 4 C 2.9770 -0.2550 0.0000 C.ar 1 <1> 0.0000 5 C 2.0000 -0.0430 0.0000 C.3 1 <1> 0.0000 6 C 3.6770 0.5080 0.0000 C.ar 1 <1> 0.0000 7 C 4.6860 0.2760 0.0000 C.ar 1 <1> 0.0000 8 N 5.4900 0.8620 0.0000 N.pl3 1 <1> 0.0000 9 C 5.4880 1.8620 0.0000 C.1 1 <1> 0.0000 10 N 5.4860 2.8620 0.0000 N.1 1 <1> 0.0000 11 C 6.2950 0.2790 0.0000 C.2 1 <1> 0.0000 12 C 7.2730 0.4870 0.0000 C.2 1 <1> 0.0000 13 C 7.9420 -0.2560 0.0000 C.ar 1 <1> 0.0000 14 C 8.9580 -0.0240 0.0000 C.ar 1 <1> 0.0000 15 C 9.6610 -0.7920 0.0000 C.ar 1 <1> 0.0000 16 C 9.3390 -1.7830 0.0000 C.ar 1 <1> 0.0000 17 C 8.3180 -1.9920 0.0000 C.ar 1 <1> 0.0000 18 O 9.2560 0.9310 0.0000 O.3 1 <1> 0.0000 19 C 7.6340 -1.2070 0.0000 C.ar 1 <1> 0.0000 20 C 6.6550 -1.4150 0.0000 C.2 1 <1> 0.0000 21 O 6.3460 -2.3660 0.0000 O.2 1 <1> 0.0000 22 O 7.5820 1.4380 0.0000 O.2 1 <1> 0.0000 23 C 5.9860 -0.6720 0.0000 C.2 1 <1> 0.0000 24 C 4.9920 -0.6690 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 24 ar 4 3 4 ar 5 4 5 1 6 4 6 ar 7 6 7 ar 8 7 8 1 9 7 24 ar 10 8 9 1 11 8 11 1 12 9 10 3 13 11 12 1 14 11 23 2 15 12 13 1 16 12 22 2 17 13 14 ar 18 13 19 ar 19 14 15 ar 20 14 18 1 21 15 16 ar 22 16 17 ar 23 17 19 ar 24 19 20 1 25 20 21 2 26 20 23 1 27 23 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Exfoliazone 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.9340 -1.7460 0.0000 O.3 1 <1> 0.0000 2 C 6.0680 -1.2460 0.0000 C.ar 1 <1> 0.0000 3 C 5.1740 -1.7810 0.0000 C.ar 1 <1> 0.0000 4 C 4.2680 -1.2670 0.0000 C.ar 1 <1> 0.0000 5 C 4.2680 -0.2260 0.0000 C.ar 1 <1> 0.0000 6 C 3.4040 0.2780 0.0000 C.3 1 <1> 0.0000 7 O 2.5360 -0.2190 0.0000 O.3 1 <1> 0.0000 8 C 5.1740 0.2880 0.0000 C.ar 1 <1> 0.0000 9 C 6.0680 -0.2460 0.0000 C.ar 1 <1> 0.0000 10 N 6.9340 0.2540 0.0000 N.2 1 <1> 0.0000 11 C 7.8000 -0.2460 0.0000 C.2 1 <1> 0.0000 12 C 8.6940 0.2880 0.0000 C.2 1 <1> 0.0000 13 C 9.6000 -0.2260 0.0000 C.2 1 <1> 0.0000 14 C 9.6000 -1.2670 0.0000 C.2 1 <1> 0.0000 15 C 8.6940 -1.7810 0.0000 C.2 1 <1> 0.0000 16 O 10.4640 -1.7710 0.0000 O.2 1 <1> 0.0000 17 N 10.4640 0.2780 0.0000 N.am 1 <1> 0.0000 18 C 10.4600 1.2780 0.0000 C.2 1 <1> 0.0000 19 C 11.3240 1.7810 0.0000 C.3 1 <1> 0.0000 20 O 9.5920 1.7740 0.0000 O.2 1 <1> 0.0000 21 C 7.8000 -1.2460 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 21 1 3 2 3 ar 4 2 9 ar 5 3 4 ar 6 4 5 ar 7 5 6 1 8 5 8 ar 9 6 7 1 10 8 9 ar 11 9 10 1 12 10 11 2 13 11 12 1 14 11 21 1 15 12 13 2 16 13 14 1 17 13 17 1 18 14 15 1 19 14 16 2 20 15 21 2 21 17 18 am 22 18 19 1 23 18 20 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NONAME 22 24 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 5 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 8 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 14 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 17 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 18 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 19 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 20 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 21 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 22 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 22 ar 4 3 4 ar 5 4 5 1 6 4 6 ar 7 6 7 ar 8 7 8 1 9 7 22 ar 10 8 9 1 11 9 10 1 12 9 19 2 13 10 11 1 14 11 12 2 15 11 18 1 16 12 13 1 17 13 14 1 18 13 15 2 19 15 16 1 20 16 17 2 21 16 18 1 22 19 20 1 23 20 21 2 24 20 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Thaxtomine B 31 34 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.8750 0.7260 0.0000 O.3 1 <1> 0.0000 2 C 7.9240 1.0370 0.0000 C.3 1 <1> 0.0000 3 C 8.6690 1.7040 0.0000 C.3 1 <1> 0.0000 4 C 9.6190 1.3940 0.0000 C.ar 1 <1> 0.0000 5 C 10.3640 2.0620 0.0000 C.ar 1 <1> 0.0000 6 C 11.3140 1.7510 0.0000 C.ar 1 <1> 0.0000 7 C 11.5200 0.7720 0.0000 C.ar 1 <1> 0.0000 8 C 10.7760 0.1050 0.0000 C.ar 1 <1> 0.0000 9 C 9.8260 0.4150 0.0000 C.ar 1 <1> 0.0000 10 C 7.2570 1.7810 0.0000 C.2 1 <1> 0.0000 11 N 6.2780 1.5750 0.0000 N.am 1 <1> 0.0000 12 C 5.6100 2.3190 0.0000 C.3 1 <1> 0.0000 13 C 5.9670 0.6240 0.0000 C.3 1 <1> 0.0000 14 C 6.6350 -0.1200 0.0000 C.2 1 <1> 0.0000 15 O 6.3250 -1.0710 0.0000 O.2 1 <1> 0.0000 16 C 4.9890 0.4180 0.0000 C.3 1 <1> 0.0000 17 C 4.6780 -0.5330 0.0000 C.2 1 <1> 0.0000 18 C 5.2620 -1.3370 0.0000 C.2 1 <1> 0.0000 19 N 4.6780 -2.1420 0.0000 N.pl3 1 <1> 0.0000 20 C 3.7320 -1.8370 0.0000 C.ar 1 <1> 0.0000 21 C 2.8660 -2.3370 0.0000 C.ar 1 <1> 0.0000 22 C 2.0000 -1.8370 0.0000 C.ar 1 <1> 0.0000 23 C 2.0000 -0.8370 0.0000 C.ar 1 <1> 0.0000 24 C 2.8660 -0.3370 0.0000 C.ar 1 <1> 0.0000 25 N 2.8660 0.6630 0.0000 N.pl3 1 <1> 0.0000 26 O 3.7320 1.1630 0.0000 O.2 1 <1> 0.0000 27 O 2.0000 1.1630 0.0000 O.2 1 <1> 0.0000 28 C 3.7320 -0.8370 0.0000 C.ar 1 <1> 0.0000 29 O 7.5670 2.7310 0.0000 O.2 1 <1> 0.0000 30 N 7.6140 0.0860 0.0000 N.am 1 <1> 0.0000 31 C 8.2820 -0.6580 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 10 1 4 2 30 1 5 3 4 1 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 10 11 am 13 10 29 2 14 11 12 1 15 11 13 1 16 13 14 1 17 13 16 1 18 14 15 2 19 14 30 am 20 16 17 1 21 17 18 2 22 17 28 1 23 18 19 1 24 19 20 1 25 20 21 ar 26 20 28 ar 27 21 22 ar 28 22 23 ar 29 23 24 ar 30 24 25 1 31 24 28 ar 32 25 26 2 33 25 27 2 34 30 31 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Lagunamycin 26 27 1 0 0 SMALL USER_CHARGES @ATOM 1 O 2.8660 2.7330 0.0000 O.2 1 <1> 0.0000 2 C 3.7320 2.2330 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 1.2330 0.0000 C.2 1 <1> 0.0000 4 C 2.8660 0.7330 0.0000 C.3 1 <1> 0.0000 5 C 4.5980 0.7330 0.0000 C.2 1 <1> 0.0000 6 C 5.4640 1.2330 0.0000 C.2 1 <1> 0.0000 7 C 6.3580 0.6980 0.0000 C.2 1 <1> 0.0000 8 C 7.2640 1.2120 0.0000 C.2 1 <1> 0.0000 9 C 7.2640 2.2540 0.0000 C.2 1 <1> 0.0000 10 C 6.3580 2.7670 0.0000 C.2 1 <1> 0.0000 11 O 6.3460 3.7670 0.0000 O.2 1 <1> 0.0000 12 O 8.1280 2.7570 0.0000 O.2 1 <1> 0.0000 13 N 8.1280 0.7090 0.0000 N.2 1 <1> 1.0000 14 N 8.9920 0.2050 0.0000 N.2 1 <1> -1.0000 15 O 6.3460 -0.3020 0.0000 O.3 1 <1> 0.0000 16 C 5.4640 2.2330 0.0000 C.2 1 <1> 0.0000 17 C 4.5980 -0.2670 0.0000 C.2 1 <1> 0.0000 18 C 5.4640 -0.7670 0.0000 C.3 1 <1> 0.0000 19 C 3.7320 -0.7670 0.0000 C.2 1 <1> 0.0000 20 C 3.7320 -1.7670 0.0000 C.3 1 <1> 0.0000 21 C 4.5980 -2.2670 0.0000 C.3 1 <1> 0.0000 22 C 2.8660 -2.2670 0.0000 C.3 1 <1> 0.0000 23 C 2.8660 -3.2670 0.0000 C.3 1 <1> 0.0000 24 C 3.7320 -3.7670 0.0000 C.3 1 <1> 0.0000 25 C 2.0000 -3.7670 0.0000 C.3 1 <1> 0.0000 26 N 4.5980 2.7330 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 26 am 4 3 4 1 5 3 5 2 6 5 6 1 7 5 17 1 8 6 7 1 9 6 16 2 10 7 8 2 11 7 15 1 12 8 9 1 13 8 13 1 14 9 10 1 15 9 12 2 16 10 11 2 17 10 16 1 18 13 14 2 19 16 26 1 20 17 18 1 21 17 19 2 22 19 20 1 23 20 21 1 24 20 22 1 25 22 23 1 26 23 24 1 27 23 25 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE TAN 950A 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 O 8.0620 0.0950 0.0000 O.3 1 <1> 0.0000 2 C 8.9280 -0.4050 0.0000 C.3 1 <1> 0.0000 3 C 9.7940 0.0950 0.0000 C.3 1 <1> 0.0000 4 C 7.1960 -0.4050 0.0000 C.2 1 <1> 0.0000 5 C 6.3300 0.0950 0.0000 C.3 1 <1> 0.0000 6 C 6.3300 1.0950 0.0000 C.3 1 <1> 0.0000 7 N 5.4640 -0.4050 0.0000 N.pl3 1 <1> 0.0000 8 C 4.5980 0.0950 0.0000 C.2 1 <1> 0.0000 9 C 3.7320 -0.4050 0.0000 C.2 1 <1> 0.0000 10 N 2.8660 0.0950 0.0000 N.2 1 <1> 1.0000 11 N 2.0000 0.5950 0.0000 N.2 1 <1> -1.0000 12 O 4.5980 1.0950 0.0000 O.3 1 <1> 0.0000 13 O 7.1960 -1.4050 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 4 5 1 5 4 13 2 6 5 6 1 7 5 7 1 8 7 8 1 9 8 9 2 10 8 12 1 11 9 10 1 12 10 11 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Piericidin C3 33 34 1 0 0 SMALL NO_CHARGES @ATOM 1 O 11.1600 4.9330 0.0000 O.3 1 <1> 0.0000 2 C 10.1600 4.9330 0.0000 C.3 1 <1> 0.0000 3 C 9.2940 5.4330 0.0000 C.3 1 <1> 0.0000 4 C 8.4280 4.9330 0.0000 C.3 1 <1> 0.0000 5 C 9.2940 6.4330 0.0000 C.3 1 <1> 0.0000 6 C 10.6600 4.0670 0.0000 C.3 1 <1> 0.0000 7 C 11.5260 3.5670 0.0000 C.3 1 <1> 0.0000 8 C 9.7940 3.5670 0.0000 C.3 1 <1> 0.0000 9 C 9.7940 2.5670 0.0000 C.3 1 <1> 0.0000 10 C 8.9280 2.0670 0.0000 C.2 1 <1> 0.0000 11 C 8.9280 1.0670 0.0000 C.2 1 <1> 0.0000 12 C 8.0620 0.5670 0.0000 C.2 1 <1> 0.0000 13 C 8.0620 -0.4330 0.0000 C.2 1 <1> 0.0000 14 C 7.1960 -0.9330 0.0000 C.3 1 <1> 0.0000 15 C 7.1960 -1.9330 0.0000 C.2 1 <1> 0.0000 16 C 8.0620 -2.4330 0.0000 C.3 1 <1> 0.0000 17 C 6.3300 -2.4330 0.0000 C.2 1 <1> 0.0000 18 C 6.3300 -3.4330 0.0000 C.3 1 <1> 0.0000 19 C 5.4640 -3.9330 0.0000 C.2 1 <1> 0.0000 20 C 5.4640 -4.9330 0.0000 C.2 1 <1> 0.0000 21 C 6.3300 -5.4330 0.0000 C.3 1 <1> 0.0000 22 C 4.5980 -5.4330 0.0000 C.2 1 <1> 0.0000 23 C 3.7320 -4.9330 0.0000 C.2 1 <1> 0.0000 24 C 3.7320 -3.9330 0.0000 C.2 1 <1> 0.0000 25 O 2.8660 -3.4330 0.0000 O.3 1 <1> 0.0000 26 C 2.0000 -3.9330 0.0000 C.3 1 <1> 0.0000 27 O 2.8660 -5.4330 0.0000 O.3 1 <1> 0.0000 28 C 2.8660 -6.4330 0.0000 C.3 1 <1> 0.0000 29 O 4.5980 -6.4330 0.0000 O.2 1 <1> 0.0000 30 N 4.5980 -3.4330 0.0000 N.pl3 1 <1> 0.0000 31 C 9.7940 0.5670 0.0000 C.3 1 <1> 0.0000 32 C 10.6600 2.0670 0.0000 C.3 1 <1> 0.0000 33 O 8.9280 4.0670 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 6 1 5 3 4 1 6 3 5 1 7 6 7 1 8 6 8 1 9 8 9 1 10 8 33 1 11 9 10 1 12 9 32 1 13 10 11 2 14 11 12 1 15 11 31 1 16 12 13 2 17 13 14 1 18 14 15 1 19 15 16 1 20 15 17 2 21 17 18 1 22 18 19 1 23 19 20 2 24 19 30 1 25 20 21 1 26 20 22 1 27 22 23 1 28 22 29 2 29 23 24 2 30 23 27 1 31 24 25 1 32 24 30 1 33 25 26 1 34 27 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE piceamycin 32 33 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 N 0.0000 0.0000 0.0000 N.am 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 16 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 17 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 18 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 19 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 20 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 21 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 22 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 23 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 24 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 25 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 26 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 27 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 28 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 29 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 30 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 31 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 32 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 32 1 4 3 4 1 5 4 5 am 6 5 6 1 7 5 31 2 8 6 7 2 9 7 8 1 10 8 9 2 11 9 10 1 12 10 11 2 13 11 12 1 14 12 13 1 15 12 18 1 16 12 19 1 17 13 14 1 18 14 15 1 19 14 17 2 20 15 16 1 21 15 19 2 22 19 20 1 23 20 21 1 24 20 30 2 25 21 22 2 26 22 23 1 27 23 24 2 28 24 25 1 29 25 26 2 30 26 27 1 31 27 28 2 32 28 29 1 33 29 32 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE rk-682 26 26 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.7210 -5.6570 0.0000 O.3 1 <1> 0.0000 2 C 5.0300 -4.7060 0.0000 C.2 1 <1> 0.0000 3 C 4.2210 -4.1180 0.0000 C.2 1 <1> 0.0000 4 C 3.4120 -4.7060 0.0000 C.2 1 <1> 0.0000 5 O 2.4610 -4.3970 0.0000 O.3 1 <1> 0.0000 6 C 4.2210 -3.1180 0.0000 C.2 1 <1> 0.0000 7 C 5.0870 -2.6180 0.0000 C.3 1 <1> 0.0000 8 C 5.0870 -1.6180 0.0000 C.3 1 <1> 0.0000 9 C 5.9530 -1.1180 0.0000 C.3 1 <1> 0.0000 10 C 5.9530 -0.1180 0.0000 C.3 1 <1> 0.0000 11 C 6.8190 0.3820 0.0000 C.3 1 <1> 0.0000 12 C 6.8190 1.3820 0.0000 C.3 1 <1> 0.0000 13 C 7.6850 1.8820 0.0000 C.3 1 <1> 0.0000 14 C 7.6850 2.8820 0.0000 C.3 1 <1> 0.0000 15 C 8.5510 3.3820 0.0000 C.3 1 <1> 0.0000 16 C 8.5510 4.3820 0.0000 C.3 1 <1> 0.0000 17 C 9.4170 4.8820 0.0000 C.3 1 <1> 0.0000 18 C 9.4170 5.8820 0.0000 C.3 1 <1> 0.0000 19 C 10.2830 6.3820 0.0000 C.3 1 <1> 0.0000 20 C 10.2830 7.3820 0.0000 C.3 1 <1> 0.0000 21 C 11.1490 7.8820 0.0000 C.3 1 <1> 0.0000 22 O 3.3550 -2.6180 0.0000 O.2 1 <1> 0.0000 23 O 5.9810 -4.3970 0.0000 O.2 1 <1> 0.0000 24 C 3.7210 -5.6570 0.0000 C.3 1 <1> 0.0000 25 C 3.1330 -6.4660 0.0000 C.3 1 <1> 0.0000 26 O 3.5400 -7.3800 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 24 1 3 2 3 1 4 2 23 2 5 3 4 2 6 3 6 1 7 4 5 1 8 4 24 1 9 6 7 1 10 6 22 2 11 7 8 1 12 8 9 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 13 14 1 18 14 15 1 19 15 16 1 20 16 17 1 21 17 18 1 22 18 19 1 23 19 20 1 24 20 21 1 25 24 25 1 26 25 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE oxaloterpin c 28 30 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 7 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 11 N 0.0000 0.0000 0.0000 N.am 1 <1> 0.0000 12 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 13 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 14 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 18 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 19 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 20 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 21 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 22 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 23 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 24 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 25 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 26 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 27 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 28 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 21 1 3 1 28 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 19 1 8 5 6 1 9 5 17 1 10 5 18 1 11 6 7 1 12 6 15 1 13 7 8 1 14 8 9 1 15 9 10 1 16 9 14 2 17 10 11 am 18 10 13 2 19 11 12 1 20 15 16 1 21 16 19 1 22 19 20 1 23 19 28 1 24 21 22 1 25 22 23 1 26 22 25 1 27 22 26 1 28 23 24 2 29 26 27 1 30 27 28 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Piericidin C1 31 32 1 0 0 SMALL NO_CHARGES @ATOM 1 O 11.1600 5.4330 0.0000 O.3 1 <1> 0.0000 2 C 10.1600 5.4330 0.0000 C.3 1 <1> 0.0000 3 C 9.2940 5.9330 0.0000 C.3 1 <1> 0.0000 4 C 10.6600 4.5670 0.0000 C.3 1 <1> 0.0000 5 C 11.5260 4.0670 0.0000 C.3 1 <1> 0.0000 6 C 9.7940 4.0670 0.0000 C.3 1 <1> 0.0000 7 C 9.7940 3.0670 0.0000 C.3 1 <1> 0.0000 8 C 8.9280 2.5670 0.0000 C.2 1 <1> 0.0000 9 C 8.9280 1.5670 0.0000 C.2 1 <1> 0.0000 10 C 8.0620 1.0670 0.0000 C.2 1 <1> 0.0000 11 C 8.0620 0.0670 0.0000 C.2 1 <1> 0.0000 12 C 7.1960 -0.4330 0.0000 C.3 1 <1> 0.0000 13 C 7.1960 -1.4330 0.0000 C.2 1 <1> 0.0000 14 C 8.0620 -1.9330 0.0000 C.3 1 <1> 0.0000 15 C 6.3300 -1.9330 0.0000 C.2 1 <1> 0.0000 16 C 6.3300 -2.9330 0.0000 C.3 1 <1> 0.0000 17 C 5.4640 -3.4330 0.0000 C.2 1 <1> 0.0000 18 C 5.4640 -4.4330 0.0000 C.2 1 <1> 0.0000 19 C 6.3300 -4.9330 0.0000 C.3 1 <1> 0.0000 20 C 4.5980 -4.9330 0.0000 C.2 1 <1> 0.0000 21 C 3.7320 -4.4330 0.0000 C.2 1 <1> 0.0000 22 C 3.7320 -3.4330 0.0000 C.2 1 <1> 0.0000 23 O 2.8660 -2.9330 0.0000 O.3 1 <1> 0.0000 24 C 2.0000 -3.4330 0.0000 C.3 1 <1> 0.0000 25 O 2.8660 -4.9330 0.0000 O.3 1 <1> 0.0000 26 C 2.8660 -5.9330 0.0000 C.3 1 <1> 0.0000 27 O 4.5980 -5.9330 0.0000 O.2 1 <1> 0.0000 28 N 4.5980 -2.9330 0.0000 N.pl3 1 <1> 0.0000 29 C 9.7940 1.0670 0.0000 C.3 1 <1> 0.0000 30 C 10.6600 2.5670 0.0000 C.3 1 <1> 0.0000 31 O 8.9280 4.5670 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 6 1 7 6 7 1 8 6 31 1 9 7 8 1 10 7 30 1 11 8 9 2 12 9 10 1 13 9 29 1 14 10 11 2 15 11 12 1 16 12 13 1 17 13 14 1 18 13 15 2 19 15 16 1 20 16 17 1 21 17 18 2 22 17 28 1 23 18 19 1 24 18 20 1 25 20 21 1 26 20 27 2 27 21 22 2 28 21 25 1 29 22 23 1 30 22 28 1 31 23 24 1 32 25 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 49777787 25 26 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 0.8100 0.0000 O.3 1 <1> 0.0000 2 C 6.3300 1.3100 0.0000 C.3 1 <1> 0.0000 3 C 7.1960 0.8100 0.0000 C.3 1 <1> 0.0000 4 C 7.1960 -0.1900 0.0000 C.2 1 <1> 0.0000 5 C 8.0620 -0.6900 0.0000 C.ar 1 <1> 0.0000 6 C 8.0620 -1.6900 0.0000 C.ar 1 <1> 0.0000 7 C 8.9280 -2.1900 0.0000 C.ar 1 <1> 0.0000 8 C 9.7940 -1.6900 0.0000 C.ar 1 <1> 0.0000 9 C 9.7940 -0.6900 0.0000 C.ar 1 <1> 0.0000 10 N 10.6600 -2.1900 0.0000 N.pl3 1 <1> 0.0000 11 C 8.9280 -0.1900 0.0000 C.ar 1 <1> 0.0000 12 O 6.3300 -0.6900 0.0000 O.2 1 <1> 0.0000 13 C 6.3300 2.3100 0.0000 C.3 1 <1> 0.0000 14 C 7.1960 2.8100 0.0000 C.3 1 <1> 0.0000 15 C 5.4640 2.8100 0.0000 C.3 1 <1> 0.0000 16 C 4.5980 2.3100 0.0000 C.3 1 <1> 0.0000 17 C 3.7320 2.8100 0.0000 C.3 1 <1> 0.0000 18 C 4.5980 1.3100 0.0000 C.3 1 <1> 0.0000 19 C 3.7320 0.8100 0.0000 C.3 1 <1> 0.0000 20 C 3.7320 -0.1900 0.0000 C.2 1 <1> 0.0000 21 C 2.8660 -0.6900 0.0000 C.2 1 <1> 0.0000 22 C 2.8660 -1.6900 0.0000 C.2 1 <1> 0.0000 23 O 3.7320 -2.1900 0.0000 O.2 1 <1> 0.0000 24 O 2.0000 -2.1900 0.0000 O.3 1 <1> 0.0000 25 C 2.8660 1.3100 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 18 1 3 2 3 1 4 2 13 1 5 3 4 1 6 4 5 1 7 4 12 2 8 5 6 ar 9 5 11 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 8 10 1 14 9 11 ar 15 13 14 1 16 13 15 1 17 15 16 1 18 16 17 1 19 16 18 1 20 18 19 1 21 19 20 1 22 19 25 1 23 20 21 2 24 21 22 1 25 22 23 2 26 22 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Protylonolide 28 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 0.2500 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 1.2500 0.0000 C.3 1 <1> 0.0000 3 C 6.3300 1.7500 0.0000 C.3 1 <1> 0.0000 4 C 6.3300 2.7500 0.0000 C.3 1 <1> 0.0000 5 C 7.1960 1.2500 0.0000 C.3 1 <1> 0.0000 6 C 7.1960 0.2500 0.0000 C.3 1 <1> 0.0000 7 C 8.0620 -0.2500 0.0000 C.2 1 <1> 0.0000 8 O 8.9280 0.2500 0.0000 O.2 1 <1> 0.0000 9 O 8.0620 -1.2500 0.0000 O.3 1 <1> 0.0000 10 C 7.1960 -1.7500 0.0000 C.3 1 <1> 0.0000 11 C 7.1960 -2.7500 0.0000 C.3 1 <1> 0.0000 12 C 8.0620 -3.2500 0.0000 C.3 1 <1> 0.0000 13 C 6.3300 -1.2500 0.0000 C.3 1 <1> 0.0000 14 C 6.8300 -0.3840 0.0000 C.3 1 <1> 0.0000 15 C 5.4640 -1.7500 0.0000 C.2 1 <1> 0.0000 16 C 4.5980 -1.2500 0.0000 C.2 1 <1> 0.0000 17 C 4.5980 -0.2500 0.0000 C.3 1 <1> 0.0000 18 C 3.7320 -1.7500 0.0000 C.2 1 <1> 0.0000 19 C 2.8660 -1.2500 0.0000 C.2 1 <1> 0.0000 20 C 2.8660 -0.2500 0.0000 C.2 1 <1> 0.0000 21 C 3.7320 0.2500 0.0000 C.3 1 <1> 0.0000 22 C 3.7320 -0.7500 0.0000 C.3 1 <1> 0.0000 23 C 3.7320 1.2500 0.0000 C.3 1 <1> 0.0000 24 O 2.0000 0.2500 0.0000 O.2 1 <1> 0.0000 25 O 8.0620 1.7500 0.0000 O.3 1 <1> 0.0000 26 C 4.5980 1.7500 0.0000 C.3 1 <1> 0.0000 27 C 4.5980 2.7500 0.0000 C.3 1 <1> 0.0000 28 C 3.7320 3.2500 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 26 1 4 3 4 1 5 3 5 1 6 5 6 1 7 5 25 1 8 6 7 1 9 7 8 2 10 7 9 1 11 9 10 1 12 10 11 1 13 10 13 1 14 11 12 1 15 13 14 1 16 13 15 1 17 15 16 2 18 16 17 1 19 16 18 1 20 18 19 2 21 19 20 1 22 20 21 1 23 20 24 2 24 21 22 1 25 21 23 1 26 23 26 1 27 26 27 1 28 27 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Protylonolide 28 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 1.7500 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 1.2500 0.0000 C.3 1 <1> 0.0000 3 C 4.5980 1.7500 0.0000 C.3 1 <1> 0.0000 4 C 4.5980 2.7500 0.0000 C.3 1 <1> 0.0000 5 C 5.4640 1.2500 0.0000 C.3 1 <1> 0.0000 6 C 6.3300 1.7500 0.0000 C.3 1 <1> 0.0000 7 C 7.1960 1.2500 0.0000 C.2 1 <1> 0.0000 8 O 8.0620 1.7500 0.0000 O.2 1 <1> 0.0000 9 O 7.1960 0.2500 0.0000 O.3 1 <1> 0.0000 10 C 8.0620 -0.2500 0.0000 C.3 1 <1> 0.0000 11 C 8.9280 0.2500 0.0000 C.3 1 <1> 0.0000 12 C 9.7940 -0.2500 0.0000 C.3 1 <1> 0.0000 13 C 8.0620 -1.2500 0.0000 C.3 1 <1> 0.0000 14 C 8.9280 -1.7500 0.0000 C.3 1 <1> 0.0000 15 C 7.1960 -1.7500 0.0000 C.2 1 <1> 0.0000 16 C 6.3300 -1.2500 0.0000 C.2 1 <1> 0.0000 17 C 6.8300 -0.3840 0.0000 C.3 1 <1> 0.0000 18 C 5.4640 -1.7500 0.0000 C.2 1 <1> 0.0000 19 C 4.5980 -1.2500 0.0000 C.2 1 <1> 0.0000 20 C 3.7320 -1.7500 0.0000 C.2 1 <1> 0.0000 21 C 2.8660 -1.2500 0.0000 C.3 1 <1> 0.0000 22 C 2.0000 -1.7500 0.0000 C.3 1 <1> 0.0000 23 C 2.8660 -0.2500 0.0000 C.3 1 <1> 0.0000 24 O 3.7320 -2.7500 0.0000 O.2 1 <1> 0.0000 25 O 5.4640 0.2500 0.0000 O.3 1 <1> 0.0000 26 C 3.7320 0.2500 0.0000 C.3 1 <1> 0.0000 27 C 4.7320 0.2500 0.0000 C.3 1 <1> 0.0000 28 C 5.2320 -0.6160 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 26 1 4 3 4 1 5 3 5 1 6 5 6 1 7 5 25 1 8 6 7 1 9 7 8 2 10 7 9 1 11 9 10 1 12 10 11 1 13 10 13 1 14 11 12 1 15 13 14 1 16 13 15 1 17 15 16 2 18 16 17 1 19 16 18 1 20 18 19 2 21 19 20 1 22 20 21 1 23 20 24 2 24 21 22 1 25 21 23 1 26 23 26 1 27 26 27 1 28 27 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NSC640155 26 29 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.0080 -0.6930 0.0000 O.3 1 <1> 0.0000 2 C 3.9180 -0.1860 0.0000 C.2 1 <1> 0.0000 3 C 3.9180 0.8140 0.0000 C.2 1 <1> 0.0000 4 C 4.7840 1.3140 0.0000 C.ar 1 <1> 0.0000 5 C 4.7680 2.3550 0.0000 C.ar 1 <1> 0.0000 6 C 5.6660 2.8830 0.0000 C.ar 1 <1> 0.0000 7 C 5.6620 3.8830 0.0000 C.3 1 <1> 0.0000 8 C 6.5680 2.3620 0.0000 C.ar 1 <1> 0.0000 9 C 6.5600 1.3210 0.0000 C.ar 1 <1> 0.0000 10 O 7.4360 2.8590 0.0000 O.3 1 <1> 0.0000 11 O 3.8960 2.8450 0.0000 O.3 1 <1> 0.0000 12 C 5.6500 0.8140 0.0000 C.ar 1 <1> 0.0000 13 C 5.6500 -0.1860 0.0000 C.2 1 <1> 0.0000 14 O 6.5160 -0.6860 0.0000 O.2 1 <1> 0.0000 15 O 3.0520 1.3140 0.0000 O.2 1 <1> 0.0000 16 C 4.7840 -0.6860 0.0000 C.2 1 <1> 0.0000 17 C 4.8000 -1.7280 0.0000 C.3 1 <1> 0.0000 18 C 5.7520 -2.2480 0.0000 C.2 1 <1> 0.0000 19 C 5.7690 -3.3330 0.0000 C.2 1 <1> 0.0000 20 C 6.6400 -3.8230 0.0000 C.3 1 <1> 0.0000 21 C 4.8330 -3.8830 0.0000 C.3 1 <1> 0.0000 22 C 3.8940 -3.3400 0.0000 C.3 1 <1> 0.0000 23 C 3.9020 -2.2560 0.0000 C.3 1 <1> 0.0000 24 C 3.0000 -1.7350 0.0000 C.3 1 <1> 0.0000 25 C 2.4970 -2.5990 0.0000 C.3 1 <1> 0.0000 26 C 2.0000 -1.7310 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 24 1 3 2 3 1 4 2 16 2 5 3 4 1 6 3 15 2 7 4 5 ar 8 4 12 ar 9 5 6 ar 10 5 11 1 11 6 7 1 12 6 8 ar 13 8 9 ar 14 8 10 1 15 9 12 ar 16 12 13 1 17 13 14 2 18 13 16 1 19 16 17 1 20 17 18 1 21 17 23 1 22 18 19 2 23 19 20 1 24 19 21 1 25 21 22 1 26 22 23 1 27 23 24 1 28 24 25 1 29 24 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 49777788 23 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5980 0.8100 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 1.3100 0.0000 C.3 1 <1> 0.0000 3 C 6.3300 0.8100 0.0000 C.3 1 <1> 0.0000 4 C 6.3300 -0.1900 0.0000 C.2 1 <1> 0.0000 5 C 7.1960 -0.6900 0.0000 C.ar 1 <1> 0.0000 6 C 7.1960 -1.6900 0.0000 C.ar 1 <1> 0.0000 7 C 8.0620 -2.1900 0.0000 C.ar 1 <1> 0.0000 8 C 8.9280 -1.6900 0.0000 C.ar 1 <1> 0.0000 9 C 8.9280 -0.6900 0.0000 C.ar 1 <1> 0.0000 10 N 9.7940 -2.1900 0.0000 N.pl3 1 <1> 0.0000 11 C 8.0620 -0.1900 0.0000 C.ar 1 <1> 0.0000 12 O 5.4640 -0.6900 0.0000 O.2 1 <1> 0.0000 13 C 5.4640 2.3100 0.0000 C.3 1 <1> 0.0000 14 C 6.3300 2.8100 0.0000 C.3 1 <1> 0.0000 15 C 4.5980 2.8100 0.0000 C.3 1 <1> 0.0000 16 C 3.7320 2.3100 0.0000 C.3 1 <1> 0.0000 17 C 2.8660 2.8100 0.0000 C.3 1 <1> 0.0000 18 C 3.7320 1.3100 0.0000 C.3 1 <1> 0.0000 19 C 2.8660 0.8100 0.0000 C.3 1 <1> 0.0000 20 C 2.8660 -0.1900 0.0000 C.2 1 <1> 0.0000 21 O 3.7320 -0.6900 0.0000 O.2 1 <1> 0.0000 22 O 2.0000 -0.6900 0.0000 O.3 1 <1> 0.0000 23 C 2.0000 1.3100 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 18 1 3 2 3 1 4 2 13 1 5 3 4 1 6 4 5 1 7 4 12 2 8 5 6 ar 9 5 11 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 8 10 1 14 9 11 ar 15 13 14 1 16 13 15 1 17 15 16 1 18 16 17 1 19 16 18 1 20 18 19 1 21 19 20 1 22 19 23 1 23 20 21 2 24 20 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NONAME 22 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0010 -1.2500 0.0000 O.3 1 <1> 0.0000 2 O 2.5370 1.7500 0.0000 O.3 1 <1> 0.0000 3 O 6.8670 0.2500 0.0000 O.2 1 <1> 0.0000 4 O 6.0010 2.7500 0.0000 O.2 1 <1> 0.0000 5 N 4.2690 2.7500 0.0000 N.am 1 <1> 0.0000 6 C 4.2690 1.7500 0.0000 C.ar 1 <1> 0.0000 7 C 5.1350 0.2500 0.0000 C.ar 1 <1> 0.0000 8 C 5.1350 1.2500 0.0000 C.ar 1 <1> 0.0000 9 C 3.4030 1.2500 0.0000 C.ar 1 <1> 0.0000 10 C 4.2690 -0.2500 0.0000 C.ar 1 <1> 0.0000 11 C 3.4030 0.2500 0.0000 C.ar 1 <1> 0.0000 12 C 6.0010 -0.2500 0.0000 C.2 1 <1> 0.0000 13 C 6.8670 -1.7500 0.0000 C.ar 1 <1> 0.0000 14 C 8.5990 -2.7500 0.0000 C.ar 1 <1> 0.0000 15 C 7.7330 -1.2500 0.0000 C.ar 1 <1> 0.0000 16 C 6.8670 -2.7500 0.0000 C.ar 1 <1> 0.0000 17 C 8.5990 -1.7500 0.0000 C.ar 1 <1> 0.0000 18 C 7.7330 -3.2500 0.0000 C.ar 1 <1> 0.0000 19 C 5.1350 3.2500 0.0000 C.2 1 <1> 0.0000 20 C 9.4650 -3.2500 0.0000 C.2 1 <1> 0.0000 21 C 5.1350 4.2500 0.0000 C.3 1 <1> 0.0000 22 C 9.4650 -4.2500 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 12 1 2 1 13 1 3 2 9 1 4 3 12 2 5 4 19 2 6 5 6 1 7 5 19 am 8 6 8 ar 9 6 9 ar 10 7 8 ar 11 7 10 ar 12 7 12 1 13 9 11 ar 14 10 11 ar 15 13 15 ar 16 13 16 ar 17 14 17 ar 18 14 18 ar 19 14 20 1 20 15 17 ar 21 16 18 ar 22 19 21 1 23 20 22 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Ricobendazole 19 20 1 0 0 SMALL NO_CHARGES @ATOM 1 S 4.5980 0.8660 0.0000 S.o 1 <1> 0.0000 2 C 3.7320 0.3660 0.0000 C.3 1 <1> 0.0000 3 C 2.8660 0.8660 0.0000 C.3 1 <1> 0.0000 4 C 2.0000 0.3660 0.0000 C.3 1 <1> 0.0000 5 C 5.4640 0.3660 0.0000 C.ar 1 <1> 0.0000 6 C 5.4640 -0.6340 0.0000 C.ar 1 <1> 0.0000 7 C 6.3300 -1.1340 0.0000 C.ar 1 <1> 0.0000 8 C 7.1960 -0.6340 0.0000 C.ar 1 <1> 0.0000 9 C 7.1960 0.3660 0.0000 C.ar 1 <1> 0.0000 10 N 8.1420 0.6710 0.0000 N.pl3 1 <1> 0.0000 11 C 8.7260 -0.1340 0.0000 C.2 1 <1> 0.0000 12 N 9.7260 -0.1340 0.0000 N.am 1 <1> 0.0000 13 C 10.2260 -1.0000 0.0000 C.2 1 <1> 0.0000 14 O 9.7260 -1.8660 0.0000 O.2 1 <1> 0.0000 15 O 11.2260 -1.0000 0.0000 O.3 1 <1> 0.0000 16 C 11.7260 -1.8660 0.0000 C.3 1 <1> 0.0000 17 N 8.1420 -0.9390 0.0000 N.2 1 <1> 0.0000 18 C 6.3300 0.8660 0.0000 C.ar 1 <1> 0.0000 19 O 4.5980 1.8660 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 5 1 3 1 19 2 4 2 3 1 5 3 4 1 6 5 6 ar 7 5 18 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 17 1 12 9 10 1 13 9 18 ar 14 10 11 1 15 11 12 1 16 11 17 2 17 12 13 am 18 13 14 2 19 13 15 1 20 15 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Neorustmicin A 26 26 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2070 1.1400 0.0000 O.3 1 <1> 0.0000 2 C 3.5000 0.4330 0.0000 C.3 1 <1> 0.0000 3 C 4.4060 0.0100 0.0000 C.3 1 <1> 0.0000 4 O 5.2260 0.5840 0.0000 O.3 1 <1> 0.0000 5 C 3.0000 1.2990 0.0000 C.2 1 <1> 0.0000 6 C 3.5000 2.1650 0.0000 C.3 1 <1> 0.0000 7 C 3.0000 3.0310 0.0000 C.3 1 <1> 0.0000 8 C 4.5000 2.1650 0.0000 C.2 1 <1> 0.0000 9 O 5.0000 3.0310 0.0000 O.2 1 <1> 0.0000 10 O 5.0000 1.2990 0.0000 O.3 1 <1> 0.0000 11 C 6.0000 1.2990 0.0000 C.3 1 <1> 0.0000 12 C 6.5000 2.1650 0.0000 C.3 1 <1> 0.0000 13 C 7.5000 2.1650 0.0000 C.3 1 <1> 0.0000 14 C 6.5000 0.4330 0.0000 C.2 1 <1> 0.0000 15 C 7.5000 0.4330 0.0000 C.3 1 <1> 0.0000 16 C 6.0000 -0.4330 0.0000 C.2 1 <1> 0.0000 17 C 6.5000 -1.2990 0.0000 C.2 1 <1> 0.0000 18 C 7.5000 -1.2990 0.0000 C.2 1 <1> 0.0000 19 C 6.0000 -2.1650 0.0000 C.3 1 <1> 0.0000 20 C 5.0000 -2.1650 0.0000 C.3 1 <1> 0.0000 21 C 4.5000 -3.0310 0.0000 C.3 1 <1> 0.0000 22 C 4.5000 -1.2990 0.0000 C.2 1 <1> 0.0000 23 C 3.5000 -1.2990 0.0000 C.2 1 <1> 0.0000 24 C 3.0000 -2.1650 0.0000 C.3 1 <1> 0.0000 25 O 2.0000 1.2990 0.0000 O.2 1 <1> 0.0000 26 C 3.0000 -0.4330 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 26 1 5 3 4 1 6 5 6 1 7 5 25 2 8 6 7 1 9 6 8 1 10 8 9 2 11 8 10 1 12 10 11 1 13 11 12 1 14 11 14 1 15 12 13 1 16 14 15 1 17 14 16 2 18 16 17 1 19 17 18 2 20 17 19 1 21 19 20 1 22 20 21 1 23 20 22 1 24 22 23 2 25 23 24 1 26 23 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE trichostatin A 22 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.0000 -0.4050 0.0000 O.2 1 <1> 0.0000 2 C 2.8660 -0.9050 0.0000 C.2 1 <1> 0.0000 3 C 2.8660 -1.9050 0.0000 C.ar 1 <1> 0.0000 4 C 2.0000 -2.4050 0.0000 C.ar 1 <1> 0.0000 5 C 2.0000 -3.4050 0.0000 C.ar 1 <1> 0.0000 6 C 2.8660 -3.9050 0.0000 C.ar 1 <1> 0.0000 7 C 3.7320 -3.4050 0.0000 C.ar 1 <1> 0.0000 8 N 2.8660 -4.9050 0.0000 N.pl3 1 <1> 0.0000 9 C 3.7320 -5.4050 0.0000 C.3 1 <1> 0.0000 10 C 2.0000 -5.4050 0.0000 C.3 1 <1> 0.0000 11 C 3.7320 -2.4050 0.0000 C.ar 1 <1> 0.0000 12 C 3.7320 -0.4050 0.0000 C.3 1 <1> 0.0000 13 C 4.5980 -0.9050 0.0000 C.3 1 <1> 0.0000 14 C 3.7320 0.5950 0.0000 C.2 1 <1> 0.0000 15 C 4.5980 1.0950 0.0000 C.2 1 <1> 0.0000 16 C 4.5980 2.0950 0.0000 C.2 1 <1> 0.0000 17 C 5.4640 2.5950 0.0000 C.2 1 <1> 0.0000 18 C 5.4640 3.5950 0.0000 C.2 1 <1> 0.0000 19 N 6.3300 4.0950 0.0000 N.am 1 <1> 0.0000 20 O 6.3300 5.0950 0.0000 O.3 1 <1> 0.0000 21 O 4.5980 4.0950 0.0000 O.2 1 <1> 0.0000 22 C 5.4640 0.5950 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 12 1 4 3 4 ar 5 3 11 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 10 7 11 ar 11 8 9 1 12 8 10 1 13 12 13 1 14 12 14 1 15 14 15 2 16 15 16 1 17 15 22 1 18 16 17 2 19 17 18 1 20 18 19 am 21 18 21 2 22 19 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE U 68204 18 18 1 0 0 SMALL NO_CHARGES @ATOM 1 S 4.6940 0.9740 0.0000 S.3 1 <1> 0.0000 2 C 4.3850 0.0230 0.0000 C.2 1 <1> 0.0000 3 C 3.3850 0.0230 0.0000 C.2 1 <1> 0.0000 4 C 2.7980 -0.7860 0.0000 C.3 1 <1> 0.0000 5 C 3.2040 -1.7000 0.0000 C.2 1 <1> 0.0000 6 N 2.6170 -2.5090 0.0000 N.am 1 <1> 0.0000 7 O 4.1990 -1.8040 0.0000 O.2 1 <1> 0.0000 8 C 3.0760 0.9740 0.0000 C.2 1 <1> 0.0000 9 O 2.1250 1.2830 0.0000 O.2 1 <1> 0.0000 10 O 4.9730 -0.7860 0.0000 O.3 1 <1> 0.0000 11 C 3.8850 1.5620 0.0000 C.3 1 <1> 0.0000 12 C 4.4730 2.3710 0.0000 C.2 1 <1> 0.0000 13 C 5.4680 2.2660 0.0000 C.2 1 <1> 0.0000 14 C 6.0560 3.0750 0.0000 C.2 1 <1> 0.0000 15 C 7.0500 2.9710 0.0000 C.2 1 <1> 0.0000 16 C 5.8740 1.3530 0.0000 C.3 1 <1> 0.0000 17 C 3.2980 2.3710 0.0000 C.3 1 <1> 0.0000 18 C 2.3030 2.2660 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 11 1 3 2 3 2 4 2 10 1 5 3 4 1 6 3 8 1 7 4 5 1 8 5 6 am 9 5 7 2 10 8 9 2 11 8 11 1 12 11 12 1 13 11 17 1 14 12 13 2 15 13 14 1 16 13 16 1 17 14 15 2 18 17 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NONAME 22 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3300 -1.8620 0.0000 O.3 1 <1> 0.0000 2 O 9.8600 1.1620 0.0000 O.3 1 <1> 0.0000 3 O 4.5980 1.1380 0.0000 O.3 1 <1> 0.0000 4 O 8.0780 -1.8970 0.0000 O.2 1 <1> 0.0000 5 O 8.0780 2.1720 0.0000 O.2 1 <1> 0.0000 6 C 7.1960 -0.3620 0.0000 C.ar 1 <1> 0.0000 7 C 7.1960 0.6380 0.0000 C.ar 1 <1> 0.0000 8 C 5.4640 -0.3620 0.0000 C.ar 1 <1> 0.0000 9 C 6.3300 -0.8620 0.0000 C.ar 1 <1> 0.0000 10 C 4.5980 -0.8620 0.0000 C.3 1 <1> 0.0000 11 C 5.4640 0.6380 0.0000 C.ar 1 <1> 0.0000 12 C 8.0900 -0.8970 0.0000 C.2 1 <1> 0.0000 13 C 6.3300 1.1380 0.0000 C.ar 1 <1> 0.0000 14 C 8.9960 -0.3830 0.0000 C.2 1 <1> 0.0000 15 C 8.0900 1.1720 0.0000 C.2 1 <1> 0.0000 16 C 8.9960 0.6580 0.0000 C.2 1 <1> 0.0000 17 C 3.7320 -0.3620 0.0000 C.2 1 <1> 0.0000 18 C 9.8600 -0.8860 0.0000 C.3 1 <1> 0.0000 19 C 2.8660 -0.8620 0.0000 C.2 1 <1> 0.0000 20 C 2.0000 -0.3620 0.0000 C.3 1 <1> 0.0000 21 C 2.8660 -1.8620 0.0000 C.3 1 <1> 0.0000 22 C 10.7280 0.6650 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 9 1 2 2 16 1 3 2 22 1 4 3 11 1 5 4 12 2 6 5 15 2 7 6 7 ar 8 6 9 ar 9 6 12 1 10 7 13 ar 11 7 15 1 12 8 9 ar 13 8 10 1 14 8 11 ar 15 10 17 1 16 11 13 ar 17 12 14 1 18 14 16 2 19 14 18 1 20 15 16 1 21 17 19 2 22 19 20 1 23 19 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CYCLOSTREPTIN 29 34 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6300 2.8760 0.0000 O.3 1 <1> 0.0000 2 C 5.4960 2.3760 0.0000 C.2 1 <1> 0.0000 3 C 6.3900 2.9110 0.0000 C.3 1 <1> 0.0000 4 C 6.3790 3.9100 0.0000 C.3 1 <1> 0.0000 5 C 7.2960 2.3970 0.0000 C.3 1 <1> 0.0000 6 C 6.1190 2.4310 0.0000 C.3 1 <1> 0.0000 7 C 4.9410 2.4240 0.0000 C.3 1 <1> 0.0000 8 O 7.2960 1.3550 0.0000 O.3 1 <1> 0.0000 9 C 6.3900 0.8410 0.0000 C.2 1 <1> 0.0000 10 O 6.8800 -0.0300 0.0000 O.2 1 <1> 0.0000 11 C 5.4960 1.3760 0.0000 C.2 1 <1> 0.0000 12 C 4.6300 0.8760 0.0000 C.3 1 <1> 0.0000 13 C 3.7640 1.3760 0.0000 C.3 1 <1> 0.0000 14 C 3.0270 0.7090 0.0000 C.3 1 <1> 0.0000 15 C 3.4320 -0.1990 0.0000 C.3 1 <1> 0.0000 16 C 2.9960 -1.1380 0.0000 C.2 1 <1> 0.0000 17 C 2.0000 -1.2300 0.0000 C.3 1 <1> 0.0000 18 C 3.5970 -1.9810 0.0000 C.2 1 <1> 0.0000 19 C 4.6270 -1.8740 0.0000 C.3 1 <1> 0.0000 20 C 5.3980 -2.5550 0.0000 C.3 1 <1> 0.0000 21 C 6.2860 -2.0340 0.0000 C.3 1 <1> 0.0000 22 C 7.2020 -2.4340 0.0000 C.3 1 <1> 0.0000 23 C 6.0660 -1.0280 0.0000 C.3 1 <1> 0.0000 24 O 7.0150 -0.7140 0.0000 O.3 1 <1> 0.0000 25 O 5.3020 -3.5500 0.0000 O.3 1 <1> 0.0000 26 C 5.0420 -0.9250 0.0000 C.3 1 <1> 0.0000 27 C 4.4210 -0.0960 0.0000 C.3 1 <1> 0.0000 28 C 3.7640 2.3760 0.0000 C.3 1 <1> 0.0000 29 C 2.8980 2.8760 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 28 1 3 2 3 1 4 2 11 2 5 3 4 1 6 3 5 1 7 5 6 1 8 5 8 1 9 6 7 1 10 7 28 1 11 8 9 1 12 9 10 2 13 9 11 1 14 11 12 1 15 12 13 1 16 12 27 1 17 13 14 1 18 13 28 1 19 14 15 1 20 15 16 1 21 15 27 1 22 16 17 1 23 16 18 2 24 18 19 1 25 19 20 1 26 19 26 1 27 20 21 1 28 20 25 1 29 21 22 1 30 21 23 1 31 23 24 1 32 23 26 1 33 26 27 1 34 28 29 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Sakuranetin 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.8670 0.9250 0.0000 O.3 1 <1> 0.0000 2 C 7.7330 0.4250 0.0000 C.ar 1 <1> 0.0000 3 C 8.6270 0.9600 0.0000 C.ar 1 <1> 0.0000 4 C 9.5330 0.4460 0.0000 C.ar 1 <1> 0.0000 5 C 9.5330 -0.5950 0.0000 C.ar 1 <1> 0.0000 6 C 8.6270 -1.1090 0.0000 C.ar 1 <1> 0.0000 7 O 8.6160 -2.1090 0.0000 O.3 1 <1> 0.0000 8 O 10.3970 0.9500 0.0000 O.3 1 <1> 0.0000 9 C 11.2650 0.4530 0.0000 C.3 1 <1> 0.0000 10 C 7.7330 -0.5750 0.0000 C.ar 1 <1> 0.0000 11 C 6.8670 -1.0750 0.0000 C.2 1 <1> 0.0000 12 C 6.0010 -0.5750 0.0000 C.3 1 <1> 0.0000 13 O 6.8670 -2.0750 0.0000 O.2 1 <1> 0.0000 14 C 6.0010 0.4250 0.0000 C.3 1 <1> 0.0000 15 C 5.1350 0.9250 0.0000 C.ar 1 <1> 0.0000 16 C 5.1350 1.9250 0.0000 C.ar 1 <1> 0.0000 17 C 4.2690 2.4250 0.0000 C.ar 1 <1> 0.0000 18 C 3.4030 1.9250 0.0000 C.ar 1 <1> 0.0000 19 C 3.4030 0.9250 0.0000 C.ar 1 <1> 0.0000 20 O 2.5370 2.4250 0.0000 O.3 1 <1> 0.0000 21 C 4.2690 0.4250 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 14 1 3 2 3 ar 4 2 10 ar 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 6 7 1 10 6 10 ar 11 8 9 1 12 10 11 1 13 11 12 1 14 11 13 2 15 12 14 1 16 14 15 1 17 15 16 ar 18 15 21 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 18 20 1 23 19 21 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE cinnabaramide A 24 26 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.7060 0.4100 0.0000 O.3 1 <1> 0.0000 2 C 2.7060 -0.5980 0.0000 C.2 1 <1> 0.0000 3 C 3.7140 -0.5940 0.0000 C.3 1 <1> 0.0000 4 C 3.7140 -1.5940 0.0000 C.3 1 <1> 0.0000 5 C 4.2140 -2.4600 0.0000 C.3 1 <1> 0.0000 6 C 3.7140 -3.3260 0.0000 C.2 1 <1> 0.0000 7 C 4.2140 -4.1920 0.0000 C.2 1 <1> 0.0000 8 C 5.2140 -4.1920 0.0000 C.3 1 <1> 0.0000 9 C 5.7140 -3.3260 0.0000 C.3 1 <1> 0.0000 10 C 5.2140 -2.4600 0.0000 C.3 1 <1> 0.0000 11 O 2.8480 -2.0940 0.0000 O.3 1 <1> 0.0000 12 N 4.6650 -0.9030 0.0000 N.am 1 <1> 0.0000 13 C 5.2530 -0.0940 0.0000 C.2 1 <1> 0.0000 14 C 4.6650 0.7150 0.0000 C.3 1 <1> 0.0000 15 C 4.9740 1.6660 0.0000 C.3 1 <1> 0.0000 16 C 5.9520 1.8740 0.0000 C.3 1 <1> 0.0000 17 C 6.2610 2.8250 0.0000 C.3 1 <1> 0.0000 18 C 7.2390 3.0330 0.0000 C.3 1 <1> 0.0000 19 C 7.5480 3.9840 0.0000 C.3 1 <1> 0.0000 20 C 8.5260 4.1920 0.0000 C.3 1 <1> 0.0000 21 O 6.2530 -0.0940 0.0000 O.2 1 <1> 0.0000 22 O 2.0000 -1.3070 0.0000 O.2 1 <1> 0.0000 23 C 3.7140 0.4060 0.0000 C.3 1 <1> 0.0000 24 C 3.7140 1.4060 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 23 1 3 2 3 1 4 2 22 2 5 3 4 1 6 3 12 1 7 3 23 1 8 4 5 1 9 4 11 1 10 5 6 1 11 5 10 1 12 6 7 2 13 7 8 1 14 8 9 1 15 9 10 1 16 12 13 am 17 13 14 1 18 13 21 2 19 14 15 1 20 14 23 1 21 15 16 1 22 16 17 1 23 17 18 1 24 18 19 1 25 19 20 1 26 23 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Hatomarubigin C 25 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.6080 -1.2130 0.0000 O.3 1 <1> 0.0000 2 C 4.7520 -1.7300 0.0000 C.3 1 <1> 0.0000 3 C 3.8000 -1.2090 0.0000 C.ar 1 <1> 0.0000 4 C 3.7840 -0.1670 0.0000 C.ar 1 <1> 0.0000 5 C 4.6500 0.3330 0.0000 C.2 1 <1> 0.0000 6 C 4.6500 1.3330 0.0000 C.ar 1 <1> 0.0000 7 C 5.5600 1.8400 0.0000 C.ar 1 <1> 0.0000 8 C 5.5680 2.8810 0.0000 C.ar 1 <1> 0.0000 9 C 4.6660 3.4020 0.0000 C.ar 1 <1> 0.0000 10 C 3.7680 2.8740 0.0000 C.ar 1 <1> 0.0000 11 O 2.8960 3.3640 0.0000 O.3 1 <1> 0.0000 12 C 2.8850 4.3640 0.0000 C.3 1 <1> 0.0000 13 O 6.4200 1.3300 0.0000 O.3 1 <1> 0.0000 14 C 3.7840 1.8330 0.0000 C.ar 1 <1> 0.0000 15 C 2.9180 1.3330 0.0000 C.2 1 <1> 0.0000 16 O 2.0520 1.8330 0.0000 O.2 1 <1> 0.0000 17 O 5.5160 -0.1670 0.0000 O.2 1 <1> 0.0000 18 C 2.9180 0.3330 0.0000 C.ar 1 <1> 0.0000 19 C 2.0080 -0.1740 0.0000 C.ar 1 <1> 0.0000 20 C 2.0000 -1.2160 0.0000 C.ar 1 <1> 0.0000 21 C 2.9020 -1.7370 0.0000 C.ar 1 <1> 0.0000 22 C 2.8940 -2.8220 0.0000 C.3 1 <1> 0.0000 23 C 3.8330 -3.3640 0.0000 C.3 1 <1> 0.0000 24 C 3.8370 -4.3640 0.0000 C.3 1 <1> 0.0000 25 C 4.7690 -2.8140 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 25 1 4 3 4 ar 5 3 21 ar 6 4 5 1 7 4 18 ar 8 5 6 1 9 5 17 2 10 6 7 ar 11 6 14 ar 12 7 8 ar 13 7 13 1 14 8 9 ar 15 9 10 ar 16 10 11 1 17 10 14 ar 18 11 12 1 19 14 15 1 20 15 16 2 21 15 18 1 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 22 1 26 22 23 1 27 23 24 1 28 23 25 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 9,10-Phenanthrenedione, 3-acetyl-1,8-dihydroxy-2-methyl- 22 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6500 -2.1440 0.0000 O.3 1 <1> 0.0000 2 C 4.6380 -1.1440 0.0000 C.ar 1 <1> 0.0000 3 C 3.7320 -0.6300 0.0000 C.ar 1 <1> 0.0000 4 C 2.8680 -1.1330 0.0000 C.3 1 <1> 0.0000 5 C 3.7320 0.4120 0.0000 C.ar 1 <1> 0.0000 6 C 2.8680 0.9150 0.0000 C.2 1 <1> 0.0000 7 C 2.8720 1.9150 0.0000 C.3 1 <1> 0.0000 8 O 2.0000 0.4180 0.0000 O.2 1 <1> 0.0000 9 C 4.6380 0.9250 0.0000 C.ar 1 <1> 0.0000 10 C 5.5320 0.3910 0.0000 C.ar 1 <1> 0.0000 11 C 6.3980 0.8910 0.0000 C.ar 1 <1> 0.0000 12 C 6.3820 1.9320 0.0000 C.ar 1 <1> 0.0000 13 C 7.2800 2.4600 0.0000 C.ar 1 <1> 0.0000 14 C 8.1820 1.9390 0.0000 C.ar 1 <1> 0.0000 15 C 8.1740 0.8980 0.0000 C.ar 1 <1> 0.0000 16 O 9.0340 0.3880 0.0000 O.3 1 <1> 0.0000 17 C 7.2640 0.3910 0.0000 C.ar 1 <1> 0.0000 18 C 7.2640 -0.6090 0.0000 C.2 1 <1> 0.0000 19 C 6.3980 -1.1090 0.0000 C.2 1 <1> 0.0000 20 O 6.3980 -2.1090 0.0000 O.2 1 <1> 0.0000 21 O 8.1300 -1.1090 0.0000 O.2 1 <1> 0.0000 22 C 5.5320 -0.6090 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 22 ar 4 3 4 1 5 3 5 ar 6 5 6 1 7 5 9 ar 8 6 7 1 9 6 8 2 10 9 10 ar 11 10 11 1 12 10 22 ar 13 11 12 ar 14 11 17 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 1 19 15 17 ar 20 17 18 1 21 18 19 1 22 18 21 2 23 19 20 2 24 19 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Saphenic acid 20 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.2750 2.5450 0.0000 O.3 1 <1> 0.0000 2 C 6.4140 2.0350 0.0000 C.3 1 <1> 0.0000 3 C 5.5430 2.5250 0.0000 C.3 1 <1> 0.0000 4 C 6.4260 1.0350 0.0000 C.ar 1 <1> 0.0000 5 C 7.3320 0.5210 0.0000 C.ar 1 <1> 0.0000 6 C 7.3320 -0.5210 0.0000 C.ar 1 <1> 0.0000 7 C 6.4260 -1.0350 0.0000 C.ar 1 <1> 0.0000 8 C 5.5320 -0.5000 0.0000 C.ar 1 <1> 0.0000 9 N 4.6660 -1.0000 0.0000 N.ar 1 <1> 0.0000 10 C 3.8000 -0.5000 0.0000 C.ar 1 <1> 0.0000 11 C 2.9060 -1.0350 0.0000 C.ar 1 <1> 0.0000 12 C 2.9180 -2.0350 0.0000 C.2 1 <1> 0.0000 13 O 3.7890 -2.5250 0.0000 O.2 1 <1> 0.0000 14 O 2.0570 -2.5450 0.0000 O.3 1 <1> 0.0000 15 C 2.0000 -0.5210 0.0000 C.ar 1 <1> 0.0000 16 C 2.0000 0.5210 0.0000 C.ar 1 <1> 0.0000 17 C 2.9060 1.0350 0.0000 C.ar 1 <1> 0.0000 18 C 3.8000 0.5000 0.0000 C.ar 1 <1> 0.0000 19 N 4.6660 1.0000 0.0000 N.ar 1 <1> 0.0000 20 C 5.5320 0.5000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 ar 5 4 20 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 8 20 ar 11 9 10 ar 12 10 11 ar 13 10 18 ar 14 11 12 1 15 11 15 ar 16 12 13 2 17 12 14 1 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Fujianmycin A 24 27 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.0260 -3.1280 0.0000 O.3 1 <1> 0.0000 2 C 2.8940 -2.6320 0.0000 C.3 1 <1> 0.0000 3 C 2.9020 -1.5470 0.0000 C.ar 1 <1> 0.0000 4 C 2.0000 -1.0260 0.0000 C.ar 1 <1> 0.0000 5 C 2.0080 0.0160 0.0000 C.ar 1 <1> 0.0000 6 C 2.9180 0.5230 0.0000 C.ar 1 <1> 0.0000 7 C 2.9180 1.5230 0.0000 C.2 1 <1> 0.0000 8 C 3.7840 2.0230 0.0000 C.ar 1 <1> 0.0000 9 C 3.7680 3.0640 0.0000 C.ar 1 <1> 0.0000 10 C 4.6660 3.5920 0.0000 C.ar 1 <1> 0.0000 11 C 5.5680 3.0710 0.0000 C.ar 1 <1> 0.0000 12 C 5.5600 2.0300 0.0000 C.ar 1 <1> 0.0000 13 O 2.8960 3.5540 0.0000 O.3 1 <1> 0.0000 14 C 4.6500 1.5230 0.0000 C.ar 1 <1> 0.0000 15 C 4.6500 0.5230 0.0000 C.2 1 <1> 0.0000 16 O 5.5160 0.0230 0.0000 O.2 1 <1> 0.0000 17 O 2.0520 2.0230 0.0000 O.2 1 <1> 0.0000 18 C 3.7840 0.0230 0.0000 C.ar 1 <1> 0.0000 19 C 3.8000 -1.0190 0.0000 C.ar 1 <1> 0.0000 20 C 4.7520 -1.5400 0.0000 C.2 1 <1> 0.0000 21 C 4.7690 -2.6240 0.0000 C.3 1 <1> 0.0000 22 O 5.6080 -1.0230 0.0000 O.2 1 <1> 0.0000 23 C 3.8330 -3.1740 0.0000 C.3 1 <1> 0.0000 24 C 3.8370 -4.1740 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 23 1 4 3 4 ar 5 3 19 ar 6 4 5 ar 7 5 6 ar 8 6 7 1 9 6 18 ar 10 7 8 1 11 7 17 2 12 8 9 ar 13 8 14 ar 14 9 10 ar 15 9 13 1 16 10 11 ar 17 11 12 ar 18 12 14 ar 19 14 15 1 20 15 16 2 21 15 18 1 22 18 19 ar 23 19 20 1 24 20 21 1 25 20 22 2 26 21 23 1 27 23 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NSC248958 22 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 -1.4400 0.0000 O.3 1 <1> 0.0000 2 C 4.5980 -0.9400 0.0000 C.3 1 <1> 0.0000 3 C 4.5980 0.0600 0.0000 C.3 1 <1> 0.0000 4 C 5.4640 0.5600 0.0000 C.2 1 <1> 0.0000 5 C 5.4640 1.5600 0.0000 C.3 1 <1> 0.0000 6 C 6.3300 2.0600 0.0000 C.2 1 <1> 0.0000 7 C 6.3300 3.0600 0.0000 C.2 1 <1> 0.0000 8 C 7.1960 3.5600 0.0000 C.2 1 <1> 0.0000 9 C 7.1960 4.5600 0.0000 C.2 1 <1> 0.0000 10 C 6.3300 5.0600 0.0000 C.3 1 <1> 0.0000 11 C 5.4640 3.5600 0.0000 C.3 1 <1> 0.0000 12 C 4.5980 2.0600 0.0000 C.3 1 <1> 0.0000 13 O 6.3300 0.0600 0.0000 O.2 1 <1> 0.0000 14 C 3.7320 -1.4400 0.0000 C.3 1 <1> 0.0000 15 C 3.7320 -2.4400 0.0000 C.3 1 <1> 0.0000 16 C 2.8660 -2.9400 0.0000 C.3 1 <1> 0.0000 17 C 2.8660 -3.9400 0.0000 C.2 1 <1> 0.0000 18 N 3.7320 -4.4400 0.0000 N.am 1 <1> 0.0000 19 C 4.5980 -3.9400 0.0000 C.2 1 <1> 0.0000 20 O 5.4640 -4.4400 0.0000 O.2 1 <1> 0.0000 21 O 2.0000 -4.4400 0.0000 O.2 1 <1> 0.0000 22 C 4.5980 -2.9400 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 14 1 4 3 4 1 5 4 5 1 6 4 13 2 7 5 6 1 8 5 12 1 9 6 7 2 10 7 8 1 11 7 11 1 12 8 9 2 13 9 10 1 14 14 15 1 15 15 16 1 16 15 22 1 17 16 17 1 18 17 18 am 19 17 21 2 20 18 19 am 21 19 20 2 22 19 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 9-Methylstreptimidone 22 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 -1.4400 0.0000 O.3 1 <1> 0.0000 2 C 4.5980 -0.9400 0.0000 C.3 1 <1> 0.0000 3 C 4.5980 0.0600 0.0000 C.3 1 <1> 0.0000 4 C 5.4640 0.5600 0.0000 C.2 1 <1> 0.0000 5 C 5.4640 1.5600 0.0000 C.3 1 <1> 0.0000 6 C 6.3300 2.0600 0.0000 C.2 1 <1> 0.0000 7 C 6.3300 3.0600 0.0000 C.2 1 <1> 0.0000 8 C 7.1960 3.5600 0.0000 C.2 1 <1> 0.0000 9 C 7.1960 4.5600 0.0000 C.2 1 <1> 0.0000 10 C 8.0620 5.0600 0.0000 C.3 1 <1> 0.0000 11 C 5.4640 3.5600 0.0000 C.3 1 <1> 0.0000 12 C 4.5980 2.0600 0.0000 C.3 1 <1> 0.0000 13 O 6.3300 0.0600 0.0000 O.2 1 <1> 0.0000 14 C 3.7320 -1.4400 0.0000 C.3 1 <1> 0.0000 15 C 3.7320 -2.4400 0.0000 C.3 1 <1> 0.0000 16 C 2.8660 -2.9400 0.0000 C.3 1 <1> 0.0000 17 C 2.8660 -3.9400 0.0000 C.2 1 <1> 0.0000 18 N 3.7320 -4.4400 0.0000 N.am 1 <1> 0.0000 19 C 4.5980 -3.9400 0.0000 C.2 1 <1> 0.0000 20 O 5.4640 -4.4400 0.0000 O.2 1 <1> 0.0000 21 O 2.0000 -4.4400 0.0000 O.2 1 <1> 0.0000 22 C 4.5980 -2.9400 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 14 1 4 3 4 1 5 4 5 1 6 4 13 2 7 5 6 1 8 5 12 1 9 6 7 2 10 7 8 1 11 7 11 1 12 8 9 2 13 9 10 1 14 14 15 1 15 15 16 1 16 15 22 1 17 16 17 1 18 17 18 am 19 17 21 2 20 18 19 am 21 19 20 2 22 19 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic A 121 23 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.6850 1.0080 0.0000 O.3 1 <1> 0.0000 2 C 7.3760 0.0570 0.0000 C.2 1 <1> 0.0000 3 C 6.3760 0.0570 0.0000 C.2 1 <1> 0.0000 4 C 6.0670 1.0080 0.0000 C.3 1 <1> 0.0000 5 C 5.4790 1.8170 0.0000 C.3 1 <1> 0.0000 6 C 5.1160 0.6990 0.0000 C.3 1 <1> 0.0000 7 C 4.9080 -0.2790 0.0000 C.2 1 <1> 0.0000 8 C 3.9560 -0.5880 0.0000 C.3 1 <1> 0.0000 9 C 3.7490 -1.5660 0.0000 C.3 1 <1> 0.0000 10 C 2.7980 -1.8750 0.0000 C.3 1 <1> 0.0000 11 C 2.0540 -1.2060 0.0000 C.3 1 <1> 0.0000 12 O 2.5900 -2.8540 0.0000 O.3 1 <1> 0.0000 13 O 4.4920 -2.2360 0.0000 O.3 1 <1> 0.0000 14 C 4.2840 -3.2140 0.0000 C.3 1 <1> 0.0000 15 O 3.2130 0.0810 0.0000 O.3 1 <1> 0.0000 16 O 5.6510 -0.9480 0.0000 O.2 1 <1> 0.0000 17 C 6.8760 1.5960 0.0000 C.3 1 <1> 0.0000 18 C 6.2880 2.4050 0.0000 C.3 1 <1> 0.0000 19 C 7.4630 2.4050 0.0000 C.3 1 <1> 0.0000 20 C 8.0510 3.2140 0.0000 C.2 1 <1> 0.0000 21 C 9.0460 3.1090 0.0000 C.2 1 <1> 0.0000 22 C 6.6540 2.9920 0.0000 C.3 1 <1> 0.0000 23 C 8.2720 1.8170 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 17 1 3 2 3 2 4 3 4 1 5 4 5 1 6 4 6 1 7 4 17 1 8 6 7 1 9 7 8 1 10 7 16 2 11 8 9 1 12 8 15 1 13 9 10 1 14 9 13 1 15 10 11 1 16 10 12 1 17 13 14 1 18 17 18 1 19 17 19 1 20 19 20 1 21 19 22 1 22 19 23 1 23 20 21 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE SM 196B 25 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.3370 -4.2940 0.0000 O.3 1 <1> 0.0000 2 C 3.8330 -3.4300 0.0000 C.3 1 <1> 0.0000 3 C 3.3370 -4.2980 0.0000 C.3 1 <1> 0.0000 4 C 2.8940 -2.8880 0.0000 C.3 1 <1> 0.0000 5 C 2.9020 -1.8030 0.0000 C.ar 1 <1> 0.0000 6 C 2.0000 -1.2820 0.0000 C.ar 1 <1> 0.0000 7 C 2.0080 -0.2400 0.0000 C.ar 1 <1> 0.0000 8 C 2.9180 0.2670 0.0000 C.ar 1 <1> 0.0000 9 C 2.9180 1.2670 0.0000 C.2 1 <1> 0.0000 10 C 3.7840 1.7670 0.0000 C.ar 1 <1> 0.0000 11 C 3.7680 2.8080 0.0000 C.ar 1 <1> 0.0000 12 C 4.6660 3.3360 0.0000 C.ar 1 <1> 0.0000 13 C 5.5680 2.8150 0.0000 C.ar 1 <1> 0.0000 14 C 5.5600 1.7740 0.0000 C.ar 1 <1> 0.0000 15 O 2.8960 3.2980 0.0000 O.3 1 <1> 0.0000 16 C 2.8850 4.2980 0.0000 C.3 1 <1> 0.0000 17 C 4.6500 1.2670 0.0000 C.ar 1 <1> 0.0000 18 C 4.6500 0.2670 0.0000 C.2 1 <1> 0.0000 19 O 5.5160 -0.2330 0.0000 O.2 1 <1> 0.0000 20 O 2.0520 1.7670 0.0000 O.2 1 <1> 0.0000 21 C 3.7840 -0.2330 0.0000 C.ar 1 <1> 0.0000 22 C 3.8000 -1.2750 0.0000 C.ar 1 <1> 0.0000 23 C 4.7520 -1.7960 0.0000 C.3 1 <1> 0.0000 24 O 5.6080 -1.2790 0.0000 O.3 1 <1> 0.0000 25 C 4.7690 -2.8800 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 25 1 5 4 5 1 6 5 6 ar 7 5 22 ar 8 6 7 ar 9 7 8 ar 10 8 9 1 11 8 21 ar 12 9 10 1 13 9 20 2 14 10 11 ar 15 10 17 ar 16 11 12 ar 17 11 15 1 18 12 13 ar 19 13 14 ar 20 14 17 ar 21 15 16 1 22 17 18 1 23 18 19 2 24 18 21 1 25 21 22 ar 26 22 23 1 27 23 24 1 28 23 25 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Tetrangomycin 24 27 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.3370 -4.1040 0.0000 O.3 1 <1> 0.0000 2 C 3.8330 -3.2400 0.0000 C.3 1 <1> 0.0000 3 C 3.3370 -4.1080 0.0000 C.3 1 <1> 0.0000 4 C 4.7690 -2.6900 0.0000 C.3 1 <1> 0.0000 5 C 4.7520 -1.6060 0.0000 C.2 1 <1> 0.0000 6 C 3.8000 -1.0850 0.0000 C.ar 1 <1> 0.0000 7 C 3.7840 -0.0430 0.0000 C.ar 1 <1> 0.0000 8 C 4.6500 0.4570 0.0000 C.2 1 <1> 0.0000 9 C 4.6500 1.4570 0.0000 C.ar 1 <1> 0.0000 10 C 5.5600 1.9640 0.0000 C.ar 1 <1> 0.0000 11 C 5.5680 3.0050 0.0000 C.ar 1 <1> 0.0000 12 C 4.6660 3.5260 0.0000 C.ar 1 <1> 0.0000 13 C 3.7680 2.9980 0.0000 C.ar 1 <1> 0.0000 14 O 2.8960 3.4880 0.0000 O.3 1 <1> 0.0000 15 C 3.7840 1.9570 0.0000 C.ar 1 <1> 0.0000 16 C 2.9180 1.4570 0.0000 C.2 1 <1> 0.0000 17 O 2.0520 1.9570 0.0000 O.2 1 <1> 0.0000 18 O 5.5160 -0.0430 0.0000 O.2 1 <1> 0.0000 19 C 2.9180 0.4570 0.0000 C.ar 1 <1> 0.0000 20 C 2.0080 -0.0500 0.0000 C.ar 1 <1> 0.0000 21 C 2.0000 -1.0920 0.0000 C.ar 1 <1> 0.0000 22 C 2.9020 -1.6130 0.0000 C.ar 1 <1> 0.0000 23 O 5.6080 -1.0890 0.0000 O.2 1 <1> 0.0000 24 C 2.8940 -2.6980 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 24 1 5 4 5 1 6 5 6 1 7 5 23 2 8 6 7 ar 9 6 22 ar 10 7 8 1 11 7 19 ar 12 8 9 1 13 8 18 2 14 9 10 ar 15 9 15 ar 16 10 11 ar 17 11 12 ar 18 12 13 ar 19 13 14 1 20 13 15 ar 21 15 16 1 22 16 17 2 23 16 19 1 24 19 20 ar 25 20 21 ar 26 21 22 ar 27 22 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Obscurolide A4 21 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.3150 2.2780 0.0000 O.3 1 <1> 0.0000 2 C 4.8150 3.1440 0.0000 C.2 1 <1> 0.0000 3 C 3.8370 2.9360 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 1.9420 0.0000 C.3 1 <1> 0.0000 5 N 2.8660 1.4420 0.0000 N.pl3 1 <1> 0.0000 6 C 2.8660 0.4420 0.0000 C.ar 1 <1> 0.0000 7 C 3.7320 -0.0580 0.0000 C.ar 1 <1> 0.0000 8 C 3.7320 -1.0580 0.0000 C.ar 1 <1> 0.0000 9 C 2.8660 -1.5580 0.0000 C.ar 1 <1> 0.0000 10 C 2.8660 -2.5580 0.0000 C.3 1 <1> 0.0000 11 O 2.0000 -3.0580 0.0000 O.3 1 <1> 0.0000 12 C 2.0000 -4.0580 0.0000 C.3 1 <1> 0.0000 13 C 2.0000 -1.0580 0.0000 C.ar 1 <1> 0.0000 14 C 2.0000 -0.0580 0.0000 C.ar 1 <1> 0.0000 15 O 5.2220 4.0580 0.0000 O.2 1 <1> 0.0000 16 C 4.6460 1.5350 0.0000 C.3 1 <1> 0.0000 17 C 4.8540 0.5570 0.0000 C.2 1 <1> 0.0000 18 C 5.8050 0.2480 0.0000 C.2 1 <1> 0.0000 19 C 6.0120 -0.7300 0.0000 C.3 1 <1> 0.0000 20 C 5.2690 -1.3990 0.0000 C.3 1 <1> 0.0000 21 O 6.9640 -1.0390 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 16 1 3 2 3 1 4 2 15 2 5 3 4 1 6 4 5 1 7 4 16 1 8 5 6 1 9 6 7 ar 10 6 14 ar 11 7 8 ar 12 8 9 ar 13 9 10 1 14 9 13 ar 15 10 11 1 16 11 12 1 17 13 14 ar 18 16 17 1 19 17 18 2 20 18 19 1 21 19 20 1 22 19 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE antimycin 18 19 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.8010 0.5380 0.0000 O.3 1 <1> 0.0000 2 C 6.8950 1.0520 0.0000 C.2 1 <1> 0.0000 3 C 6.0010 0.5170 0.0000 C.2 1 <1> 0.0000 4 C 5.1350 1.0170 0.0000 C.2 1 <1> 0.0000 5 C 4.2690 0.5170 0.0000 C.2 1 <1> 0.0000 6 C 3.4030 1.0170 0.0000 C.2 1 <1> 0.0000 7 O 3.4030 2.0170 0.0000 O.2 1 <1> 0.0000 8 O 2.5370 0.5170 0.0000 O.3 1 <1> 0.0000 9 C 4.2690 -0.4830 0.0000 C.2 1 <1> 0.0000 10 C 5.1350 -0.9830 0.0000 C.2 1 <1> 0.0000 11 C 5.1350 -1.9830 0.0000 C.3 1 <1> 0.0000 12 O 3.4030 -0.9830 0.0000 O.3 1 <1> 0.0000 13 O 5.1350 2.0170 0.0000 O.2 1 <1> 0.0000 14 C 6.0010 -0.4830 0.0000 C.2 1 <1> 0.0000 15 C 6.8950 -1.0170 0.0000 C.3 1 <1> 0.0000 16 C 6.8830 -2.0170 0.0000 C.3 1 <1> 0.0000 17 C 7.8010 -0.5030 0.0000 C.3 1 <1> 0.0000 18 C 8.6650 -1.0070 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 17 1 3 2 3 2 4 3 4 1 5 3 14 1 6 4 5 1 7 4 13 2 8 5 6 1 9 5 9 2 10 6 7 2 11 6 8 1 12 9 10 1 13 9 12 1 14 10 11 1 15 10 14 2 16 14 15 1 17 15 16 1 18 15 17 1 19 17 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Obscurolide A2 20 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.3150 1.7780 0.0000 O.3 1 <1> 0.0000 2 C 4.8150 2.6440 0.0000 C.2 1 <1> 0.0000 3 C 3.8370 2.4360 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 1.4420 0.0000 C.3 1 <1> 0.0000 5 N 2.8660 0.9420 0.0000 N.pl3 1 <1> 0.0000 6 C 2.8660 -0.0580 0.0000 C.ar 1 <1> 0.0000 7 C 3.7320 -0.5580 0.0000 C.ar 1 <1> 0.0000 8 C 3.7320 -1.5580 0.0000 C.ar 1 <1> 0.0000 9 C 2.8660 -2.0580 0.0000 C.ar 1 <1> 0.0000 10 C 2.8660 -3.0580 0.0000 C.2 1 <1> 0.0000 11 O 2.0000 -3.5580 0.0000 O.2 1 <1> 0.0000 12 C 2.0000 -1.5580 0.0000 C.ar 1 <1> 0.0000 13 C 2.0000 -0.5580 0.0000 C.ar 1 <1> 0.0000 14 O 5.2220 3.5580 0.0000 O.2 1 <1> 0.0000 15 C 4.6460 1.0350 0.0000 C.3 1 <1> 0.0000 16 C 4.8540 0.0570 0.0000 C.2 1 <1> 0.0000 17 C 5.8050 -0.2520 0.0000 C.2 1 <1> 0.0000 18 C 6.0120 -1.2300 0.0000 C.3 1 <1> 0.0000 19 C 5.2690 -1.8990 0.0000 C.3 1 <1> 0.0000 20 O 6.9640 -1.5390 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 15 1 3 2 3 1 4 2 14 2 5 3 4 1 6 4 5 1 7 4 15 1 8 5 6 1 9 6 7 ar 10 6 13 ar 11 7 8 ar 12 8 9 ar 13 9 10 1 14 9 12 ar 15 10 11 2 16 12 13 ar 17 15 16 1 18 16 17 2 19 17 18 1 20 18 19 1 21 18 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Acidomycin 14 14 1 0 0 SMALL NO_CHARGES @ATOM 1 S 4.2600 0.5260 0.0000 S.3 1 <1> 0.0000 2 C 3.2600 0.5260 0.0000 C.3 1 <1> 0.0000 3 C 2.9510 -0.4250 0.0000 C.2 1 <1> 0.0000 4 N 3.7600 -1.0130 0.0000 N.am 1 <1> 0.0000 5 O 2.0000 -0.7340 0.0000 O.2 1 <1> 0.0000 6 C 4.5690 -0.4250 0.0000 C.3 1 <1> 0.0000 7 C 5.5200 -0.7340 0.0000 C.3 1 <1> 0.0000 8 C 6.2630 -0.0650 0.0000 C.3 1 <1> 0.0000 9 C 7.2140 -0.3740 0.0000 C.3 1 <1> 0.0000 10 C 7.9580 0.2950 0.0000 C.3 1 <1> 0.0000 11 C 8.9090 -0.0140 0.0000 C.3 1 <1> 0.0000 12 C 9.6520 0.6550 0.0000 C.2 1 <1> 0.0000 13 O 9.4440 1.6330 0.0000 O.2 1 <1> 0.0000 14 O 10.6030 0.3460 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 am 5 3 5 2 6 4 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE cycloheximide 20 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 -0.0600 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 -0.5600 0.0000 C.3 1 <1> 0.0000 3 C 4.5980 -0.0600 0.0000 C.3 1 <1> 0.0000 4 C 4.5980 0.9400 0.0000 C.3 1 <1> 0.0000 5 C 3.7320 1.4400 0.0000 C.3 1 <1> 0.0000 6 C 3.7320 2.4400 0.0000 C.2 1 <1> 0.0000 7 N 4.5980 2.9400 0.0000 N.am 1 <1> 0.0000 8 C 5.4640 2.4400 0.0000 C.2 1 <1> 0.0000 9 O 6.3300 2.9400 0.0000 O.2 1 <1> 0.0000 10 O 2.8660 2.9400 0.0000 O.2 1 <1> 0.0000 11 C 5.4640 1.4400 0.0000 C.3 1 <1> 0.0000 12 C 3.7320 -1.5600 0.0000 C.3 1 <1> 0.0000 13 C 2.8660 -2.0600 0.0000 C.2 1 <1> 0.0000 14 C 2.8660 -3.0600 0.0000 C.3 1 <1> 0.0000 15 C 2.0000 -3.5600 0.0000 C.3 1 <1> 0.0000 16 C 3.7320 -3.5600 0.0000 C.3 1 <1> 0.0000 17 C 4.5980 -3.0600 0.0000 C.3 1 <1> 0.0000 18 C 5.4640 -3.5600 0.0000 C.3 1 <1> 0.0000 19 O 2.0000 -1.5600 0.0000 O.2 1 <1> 0.0000 20 C 4.5980 -2.0600 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 12 1 4 3 4 1 5 4 5 1 6 4 11 1 7 5 6 1 8 6 7 am 9 6 10 2 10 7 8 am 11 8 9 2 12 8 11 1 13 12 13 1 14 12 20 1 15 13 14 1 16 13 19 2 17 14 15 1 18 14 16 1 19 16 17 1 20 17 18 1 21 17 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Naramycin B 20 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 -0.0600 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 -0.5600 0.0000 C.3 1 <1> 0.0000 3 C 4.5980 -0.0600 0.0000 C.3 1 <1> 0.0000 4 C 4.5980 0.9400 0.0000 C.3 1 <1> 0.0000 5 C 3.7320 1.4400 0.0000 C.3 1 <1> 0.0000 6 C 3.7320 2.4400 0.0000 C.2 1 <1> 0.0000 7 N 4.5980 2.9400 0.0000 N.am 1 <1> 0.0000 8 C 5.4640 2.4400 0.0000 C.2 1 <1> 0.0000 9 O 6.3300 2.9400 0.0000 O.2 1 <1> 0.0000 10 O 2.8660 2.9400 0.0000 O.2 1 <1> 0.0000 11 C 5.4640 1.4400 0.0000 C.3 1 <1> 0.0000 12 C 3.7320 -1.5600 0.0000 C.3 1 <1> 0.0000 13 C 2.8660 -2.0600 0.0000 C.2 1 <1> 0.0000 14 C 2.8660 -3.0600 0.0000 C.3 1 <1> 0.0000 15 C 2.0000 -3.5600 0.0000 C.3 1 <1> 0.0000 16 C 3.7320 -3.5600 0.0000 C.3 1 <1> 0.0000 17 C 4.5980 -3.0600 0.0000 C.3 1 <1> 0.0000 18 C 5.4640 -3.5600 0.0000 C.3 1 <1> 0.0000 19 O 2.0000 -1.5600 0.0000 O.2 1 <1> 0.0000 20 C 4.5980 -2.0600 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 12 1 4 3 4 1 5 4 5 1 6 4 11 1 7 5 6 1 8 6 7 am 9 6 10 2 10 7 8 am 11 8 9 2 12 8 11 1 13 12 13 1 14 12 20 1 15 13 14 1 16 13 19 2 17 14 15 1 18 14 16 1 19 16 17 1 20 17 18 1 21 17 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE AA 57 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 3.4860 -2.9190 0.0000 Cl 1 <1> 0.0000 2 C 3.7400 -1.9520 0.0000 C.3 1 <1> 0.0000 3 C 4.7040 -1.6870 0.0000 C.3 1 <1> 0.0000 4 C 5.6520 -2.1180 0.0000 C.2 1 <1> 0.0000 5 O 5.7530 -3.1130 0.0000 O.2 1 <1> 0.0000 6 O 6.4950 -1.5060 0.0000 O.3 1 <1> 0.0000 7 C 6.3780 -0.4710 0.0000 C.3 1 <1> 0.0000 8 C 5.4200 -0.0620 0.0000 C.3 1 <1> 0.0000 9 C 5.1110 0.8890 0.0000 C.2 1 <1> 0.0000 10 C 5.6990 1.6980 0.0000 C.2 1 <1> 0.0000 11 O 6.6930 1.5940 0.0000 O.2 1 <1> 0.0000 12 O 5.2920 2.6120 0.0000 O.3 1 <1> 0.0000 13 C 4.1110 0.8890 0.0000 C.2 1 <1> 0.0000 14 C 3.8020 -0.0620 0.0000 C.3 1 <1> 0.0000 15 C 2.8140 -0.1680 0.0000 C.3 1 <1> 0.0000 16 C 2.0040 0.4180 0.0000 C.3 1 <1> 0.0000 17 C 2.8090 -0.9780 0.0000 C.2 1 <1> 0.0000 18 C 2.0000 -1.5660 0.0000 C.3 1 <1> 0.0000 19 C 3.8710 -1.3130 0.0000 C.2 1 <1> 0.0000 20 C 4.6110 -0.6500 0.0000 C.3 1 <1> 0.0000 21 O 4.2870 -2.5960 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 20 1 5 3 21 1 6 4 5 2 7 4 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 20 1 12 9 10 1 13 9 13 2 14 10 11 2 15 10 12 1 16 13 14 1 17 14 15 1 18 14 20 1 19 15 16 1 20 15 17 1 21 17 18 1 22 17 19 2 23 19 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Bohemamine B 19 20 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.7240 -1.1590 0.0000 O.3 1 <1> 0.0000 2 C 7.7240 -1.1590 0.0000 C.3 1 <1> 0.0000 3 C 7.1410 -1.9640 0.0000 C.3 1 <1> 0.0000 4 C 6.1940 -1.6590 0.0000 C.3 1 <1> 0.0000 5 C 6.1940 -2.6590 0.0000 C.3 1 <1> 0.0000 6 C 5.2440 -1.9680 0.0000 C.2 1 <1> 0.0000 7 C 4.6560 -1.1590 0.0000 C.2 1 <1> 0.0000 8 C 5.2440 -0.3500 0.0000 C.2 1 <1> 0.0000 9 N 4.9340 0.6010 0.0000 N.am 1 <1> 0.0000 10 C 3.9560 0.8090 0.0000 C.2 1 <1> 0.0000 11 C 3.6470 1.7600 0.0000 C.2 1 <1> 0.0000 12 C 2.6690 1.9680 0.0000 C.2 1 <1> 0.0000 13 C 2.0000 1.2250 0.0000 C.3 1 <1> 0.0000 14 C 2.3600 2.9190 0.0000 C.3 1 <1> 0.0000 15 O 3.2870 0.0660 0.0000 O.2 1 <1> 0.0000 16 O 4.9340 -2.9190 0.0000 O.2 1 <1> 0.0000 17 N 6.1940 -0.6590 0.0000 N.pl3 1 <1> 0.0000 18 C 7.1410 -0.3540 0.0000 C.3 1 <1> 0.0000 19 C 7.4510 0.5960 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 18 1 4 3 4 1 5 4 5 1 6 4 6 1 7 4 17 1 8 6 7 1 9 6 16 2 10 7 8 2 11 8 9 1 12 8 17 1 13 9 10 am 14 10 11 1 15 10 15 2 16 11 12 2 17 12 13 1 18 12 14 1 19 17 18 1 20 18 19 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Fumaramidmycin 17 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5980 -1.3100 0.0000 O.2 1 <1> 0.0000 2 C 3.7320 -0.8100 0.0000 C.2 1 <1> 0.0000 3 C 2.8660 -1.3100 0.0000 C.3 1 <1> 0.0000 4 C 2.8660 -2.3100 0.0000 C.ar 1 <1> 0.0000 5 C 2.0000 -2.8100 0.0000 C.ar 1 <1> 0.0000 6 C 2.0000 -3.8100 0.0000 C.ar 1 <1> 0.0000 7 C 2.8660 -4.3100 0.0000 C.ar 1 <1> 0.0000 8 C 3.7320 -3.8100 0.0000 C.ar 1 <1> 0.0000 9 C 3.7320 -2.8100 0.0000 C.ar 1 <1> 0.0000 10 N 3.7320 0.1900 0.0000 N.am 1 <1> 0.0000 11 C 4.5980 0.6900 0.0000 C.2 1 <1> 0.0000 12 C 4.5980 1.6900 0.0000 C.2 1 <1> 0.0000 13 C 5.4640 2.1900 0.0000 C.2 1 <1> 0.0000 14 C 5.4640 3.1900 0.0000 C.2 1 <1> 0.0000 15 N 6.3300 3.6900 0.0000 N.am 1 <1> 0.0000 16 O 4.5980 3.6900 0.0000 O.2 1 <1> 0.0000 17 O 5.4640 0.1900 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 10 am 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 10 11 am 12 11 12 1 13 11 17 2 14 12 13 2 15 13 14 1 16 14 15 am 17 14 16 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE anisomycin 19 20 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.0930 2.5080 0.0000 O.3 1 <1> 0.0000 2 C 3.3010 3.4860 0.0000 C.2 1 <1> 0.0000 3 C 2.5580 4.1560 0.0000 C.3 1 <1> 0.0000 4 O 4.2520 3.7950 0.0000 O.2 1 <1> 0.0000 5 C 3.8370 1.8390 0.0000 C.3 1 <1> 0.0000 6 C 4.8150 2.0470 0.0000 C.3 1 <1> 0.0000 7 C 5.3150 1.1810 0.0000 C.3 1 <1> 0.0000 8 N 4.6460 0.4380 0.0000 N.3 1 <1> 0.0000 9 O 5.2220 2.9600 0.0000 O.3 1 <1> 0.0000 10 C 3.7320 0.8440 0.0000 C.3 1 <1> 0.0000 11 C 2.8660 0.3440 0.0000 C.3 1 <1> 0.0000 12 C 2.8660 -0.6560 0.0000 C.ar 1 <1> 0.0000 13 C 3.7320 -1.1560 0.0000 C.ar 1 <1> 0.0000 14 C 3.7320 -2.1560 0.0000 C.ar 1 <1> 0.0000 15 C 2.8660 -2.6560 0.0000 C.ar 1 <1> 0.0000 16 C 2.0000 -2.1560 0.0000 C.ar 1 <1> 0.0000 17 O 2.8660 -3.6560 0.0000 O.3 1 <1> 0.0000 18 C 2.0000 -4.1560 0.0000 C.3 1 <1> 0.0000 19 C 2.0000 -1.1560 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 4 2 5 5 6 1 6 5 10 1 7 6 7 1 8 6 9 1 9 7 8 1 10 8 10 1 11 10 11 1 12 11 12 1 13 12 13 ar 14 12 19 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 17 1 19 16 19 ar 20 17 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Abbeymycin 18 20 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.7280 1.6330 0.0000 O.3 1 <1> 0.0000 2 C 5.2910 2.4590 0.0000 C.3 1 <1> 0.0000 3 C 5.1610 0.7320 0.0000 C.3 1 <1> 0.0000 4 C 4.5380 -0.0500 0.0000 C.3 1 <1> 0.0000 5 C 3.5480 0.0360 0.0000 C.3 1 <1> 0.0000 6 C 3.1580 -0.8780 0.0000 C.3 1 <1> 0.0000 7 C 3.9060 -1.5330 0.0000 C.3 1 <1> 0.0000 8 O 2.1830 -1.1000 0.0000 O.3 1 <1> 0.0000 9 N 4.7600 -1.0250 0.0000 N.am 1 <1> 0.0000 10 C 5.6610 -1.4590 0.0000 C.2 1 <1> 0.0000 11 C 6.5620 -1.0250 0.0000 C.ar 1 <1> 0.0000 12 C 7.3150 -1.7450 0.0000 C.ar 1 <1> 0.0000 13 C 8.3130 -1.4460 0.0000 C.ar 1 <1> 0.0000 14 C 8.5440 -0.4300 0.0000 C.ar 1 <1> 0.0000 15 C 7.7750 0.2720 0.0000 C.ar 1 <1> 0.0000 16 C 6.7850 -0.0500 0.0000 C.ar 1 <1> 0.0000 17 O 5.6610 -2.4590 0.0000 O.2 1 <1> 0.0000 18 N 6.1610 0.7320 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 18 1 5 4 5 1 6 4 9 1 7 5 6 1 8 6 7 1 9 6 8 1 10 7 9 1 11 9 10 am 12 10 11 1 13 10 17 2 14 11 12 ar 15 11 16 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Maculosin 19 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.7330 2.0000 0.0000 O.2 1 <1> 0.0000 2 C 7.7330 1.0000 0.0000 C.2 1 <1> 0.0000 3 C 6.8670 0.5000 0.0000 C.3 1 <1> 0.0000 4 C 6.0010 1.0000 0.0000 C.3 1 <1> 0.0000 5 C 5.1350 0.5000 0.0000 C.ar 1 <1> 0.0000 6 C 4.2690 1.0000 0.0000 C.ar 1 <1> 0.0000 7 C 3.4030 0.5000 0.0000 C.ar 1 <1> 0.0000 8 C 3.4030 -0.5000 0.0000 C.ar 1 <1> 0.0000 9 C 4.2690 -1.0000 0.0000 C.ar 1 <1> 0.0000 10 O 2.5370 -1.0000 0.0000 O.3 1 <1> 0.0000 11 C 5.1350 -0.5000 0.0000 C.ar 1 <1> 0.0000 12 N 6.8670 -0.5000 0.0000 N.am 1 <1> 0.0000 13 C 7.7330 -1.0000 0.0000 C.2 1 <1> 0.0000 14 C 8.5990 -0.5000 0.0000 C.3 1 <1> 0.0000 15 C 9.5450 -0.8050 0.0000 C.3 1 <1> 0.0000 16 C 10.1290 0.0000 0.0000 C.3 1 <1> 0.0000 17 C 9.5450 0.8050 0.0000 C.3 1 <1> 0.0000 18 O 7.7330 -2.0000 0.0000 O.2 1 <1> 0.0000 19 N 8.5990 0.5000 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 19 am 4 3 4 1 5 3 12 1 6 4 5 1 7 5 6 ar 8 5 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 10 1 13 9 11 ar 14 12 13 am 15 13 14 1 16 13 18 2 17 14 15 1 18 14 19 1 19 15 16 1 20 16 17 1 21 17 19 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE (S)-alpha-Benzylmalic acid 16 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7320 -0.4050 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 0.5950 0.0000 C.2 1 <1> 0.0000 3 C 4.5980 1.0950 0.0000 C.3 1 <1> 0.0000 4 C 4.5980 2.0950 0.0000 C.3 1 <1> 0.0000 5 C 5.4640 2.5950 0.0000 C.2 1 <1> 0.0000 6 O 6.3300 2.0950 0.0000 O.2 1 <1> 0.0000 7 O 5.4640 3.5950 0.0000 O.3 1 <1> 0.0000 8 O 3.7320 2.5950 0.0000 O.3 1 <1> 0.0000 9 O 2.8660 1.0950 0.0000 O.2 1 <1> 0.0000 10 C 2.8660 -0.9050 0.0000 C.3 1 <1> 0.0000 11 C 2.8660 -1.9050 0.0000 C.ar 1 <1> 0.0000 12 C 3.7320 -2.4050 0.0000 C.ar 1 <1> 0.0000 13 C 3.7320 -3.4050 0.0000 C.ar 1 <1> 0.0000 14 C 2.8660 -3.9050 0.0000 C.ar 1 <1> 0.0000 15 C 2.0000 -3.4050 0.0000 C.ar 1 <1> 0.0000 16 C 2.0000 -2.4050 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 9 2 5 3 4 1 6 4 5 1 7 4 8 1 8 5 6 2 9 5 7 1 10 10 11 1 11 11 12 ar 12 11 16 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 14-Hydroxycodeine 23 27 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.2310 -0.1370 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 0.7610 0.0000 C.ar 1 <1> 0.0000 3 C 2.8660 1.7120 0.0000 C.ar 1 <1> 0.0000 4 C 3.6900 2.1880 0.0000 C.ar 1 <1> 0.0000 5 C 4.5130 1.7120 0.0000 C.ar 1 <1> 0.0000 6 C 4.5130 0.7610 0.0000 C.ar 1 <1> 0.0000 7 C 5.3370 0.2860 0.0000 C.3 1 <1> 0.0000 8 C 5.3370 -0.6660 0.0000 C.3 1 <1> 0.0000 9 C 4.5130 -1.1410 0.0000 C.3 1 <1> 0.0000 10 C 4.5130 -2.0920 0.0000 C.2 1 <1> 0.0000 11 C 3.6900 -2.5680 0.0000 C.2 1 <1> 0.0000 12 C 2.8660 -2.0920 0.0000 C.3 1 <1> 0.0000 13 O 2.0000 -2.5920 0.0000 O.3 1 <1> 0.0000 14 C 3.6900 -0.6660 0.0000 C.3 1 <1> 0.0000 15 C 4.2390 0.0320 0.0000 C.3 1 <1> 0.0000 16 C 5.5920 0.0320 0.0000 C.3 1 <1> 0.0000 17 O 5.3790 -1.6410 0.0000 O.3 1 <1> 0.0000 18 N 6.1610 -1.1410 0.0000 N.3 1 <1> 0.0000 19 C 6.8420 -1.8730 0.0000 C.3 1 <1> 0.0000 20 O 2.0000 2.2120 0.0000 O.3 1 <1> 0.0000 21 C 2.0000 3.2120 0.0000 C.3 1 <1> 0.0000 22 C 3.6900 0.2860 0.0000 C.ar 1 <1> 0.0000 23 C 2.8660 -1.1410 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 23 1 3 2 3 ar 4 2 22 ar 5 3 4 ar 6 3 20 1 7 4 5 ar 8 5 6 ar 9 6 7 1 10 6 22 ar 11 7 8 1 12 8 9 1 13 8 18 1 14 9 10 1 15 9 14 1 16 9 17 1 17 10 11 2 18 11 12 1 19 12 13 1 20 12 23 1 21 14 15 1 22 14 22 1 23 14 23 1 24 15 16 1 25 16 18 1 26 18 19 1 27 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CID11586450 14 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.3480 2.4400 0.0000 O.3 1 <1> 0.0000 2 C 3.7600 1.6310 0.0000 C.3 1 <1> 0.0000 3 C 3.1720 2.4400 0.0000 C.2 1 <1> 0.0000 4 C 3.5790 3.3530 0.0000 C.2 1 <1> 0.0000 5 C 2.9510 1.0430 0.0000 C.2 1 <1> 0.0000 6 C 3.2600 0.0920 0.0000 C.2 1 <1> 0.0000 7 C 4.2600 0.0920 0.0000 C.2 1 <1> 0.0000 8 N 4.8480 -0.7170 0.0000 N.am 1 <1> 0.0000 9 C 4.4410 -1.6310 0.0000 C.2 1 <1> 0.0000 10 O 3.4470 -1.7350 0.0000 O.2 1 <1> 0.0000 11 O 5.0290 -2.4400 0.0000 O.3 1 <1> 0.0000 12 C 4.6220 -3.3530 0.0000 C.3 1 <1> 0.0000 13 O 2.0000 1.3520 0.0000 O.2 1 <1> 0.0000 14 C 4.5690 1.0430 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 14 1 5 3 4 2 6 5 6 1 7 5 13 2 8 6 7 2 9 7 8 1 10 7 14 1 11 8 9 am 12 9 10 2 13 9 11 1 14 11 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Dipicolinic acid 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.0000 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -0.5000 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 0.0000 0.0000 C.ar 1 <1> 0.0000 4 C 4.2690 1.0000 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 1.5000 0.0000 C.ar 1 <1> 0.0000 6 C 6.0010 1.0000 0.0000 C.ar 1 <1> 0.0000 7 C 6.0010 0.0000 0.0000 C.ar 1 <1> 0.0000 8 C 6.8670 -0.5000 0.0000 C.2 1 <1> 0.0000 9 O 6.8670 -1.5000 0.0000 O.2 1 <1> 0.0000 10 O 7.7330 0.0000 0.0000 O.3 1 <1> 0.0000 11 N 5.1350 -0.5000 0.0000 N.ar 1 <1> 0.0000 12 O 3.4030 -1.5000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 12 2 4 3 4 ar 5 3 11 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 7 11 ar 11 8 9 2 12 8 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE C12434 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.3320 -0.1170 0.0000 O.3 1 <1> 0.0000 2 C 6.4260 0.3970 0.0000 C.2 1 <1> 0.0000 3 C 6.4140 1.3970 0.0000 C.3 1 <1> 0.0000 4 C 5.5320 -0.1380 0.0000 C.2 1 <1> 0.0000 5 C 4.6660 0.3620 0.0000 C.2 1 <1> 0.0000 6 C 3.8000 -0.1380 0.0000 C.2 1 <1> 0.0000 7 C 2.9060 0.3970 0.0000 C.2 1 <1> 0.0000 8 C 2.0000 -0.1170 0.0000 C.2 1 <1> 0.0000 9 C 2.0000 -1.1580 0.0000 C.2 1 <1> 0.0000 10 C 2.9060 -1.6720 0.0000 C.2 1 <1> 0.0000 11 O 2.9180 1.3970 0.0000 O.2 1 <1> 0.0000 12 C 3.8000 -1.1380 0.0000 C.2 1 <1> 0.0000 13 C 4.6660 -1.6380 0.0000 C.2 1 <1> 0.0000 14 O 4.6660 1.3620 0.0000 O.3 1 <1> 0.0000 15 C 5.5320 -1.1380 0.0000 C.2 1 <1> 0.0000 16 C 6.4260 -1.6720 0.0000 C.3 1 <1> 0.0000 17 C 7.3320 -1.1580 0.0000 C.3 1 <1> 0.0000 18 C 8.1960 -1.6620 0.0000 C.3 1 <1> 0.0000 19 C 9.0640 -1.1650 0.0000 C.2 1 <1> 0.0000 20 O 9.0680 -0.1650 0.0000 O.2 1 <1> 0.0000 21 O 9.9280 -1.6680 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 17 1 3 2 3 1 4 2 4 2 5 4 5 1 6 4 15 1 7 5 6 2 8 5 14 1 9 6 7 1 10 6 12 1 11 7 8 1 12 7 11 2 13 8 9 2 14 9 10 1 15 10 12 2 16 12 13 1 17 13 15 2 18 15 16 1 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 2 23 19 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 5-acetamido-4-oxo-hex-5-enoic Acid 13 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0010 1.2500 0.0000 O.2 1 <1> 0.0000 2 C 6.0010 0.2500 0.0000 C.2 1 <1> 0.0000 3 C 6.8670 -0.2500 0.0000 C.2 1 <1> 0.0000 4 C 6.8670 -1.2500 0.0000 C.2 1 <1> 0.0000 5 N 7.7330 0.2500 0.0000 N.am 1 <1> 0.0000 6 C 8.5990 -0.2500 0.0000 C.2 1 <1> 0.0000 7 C 9.4650 0.2500 0.0000 C.3 1 <1> 0.0000 8 O 8.5990 -1.2500 0.0000 O.2 1 <1> 0.0000 9 C 5.1350 -0.2500 0.0000 C.3 1 <1> 0.0000 10 C 4.2690 0.2500 0.0000 C.3 1 <1> 0.0000 11 C 3.4030 -0.2500 0.0000 C.2 1 <1> 0.0000 12 O 3.4030 -1.2500 0.0000 O.2 1 <1> 0.0000 13 O 2.5370 0.2500 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 9 1 4 3 4 2 5 3 5 1 6 5 6 am 7 6 7 1 8 6 8 2 9 9 10 1 10 10 11 1 11 11 12 2 12 11 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Anticapsin 14 15 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0020 -1.3100 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 -1.8100 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 -2.3100 0.0000 C.2 1 <1> 0.0000 4 C 3.4030 -1.8100 0.0000 C.3 1 <1> 0.0000 5 C 3.4030 -0.8100 0.0000 C.3 1 <1> 0.0000 6 C 4.2690 -0.3100 0.0000 C.3 1 <1> 0.0000 7 C 4.2690 0.6900 0.0000 C.3 1 <1> 0.0000 8 C 3.4030 1.1900 0.0000 C.3 1 <1> 0.0000 9 C 3.4030 2.1900 0.0000 C.2 1 <1> 0.0000 10 O 4.2690 2.6900 0.0000 O.2 1 <1> 0.0000 11 O 2.5370 2.6900 0.0000 O.3 1 <1> 0.0000 12 N 2.5370 0.6900 0.0000 N.3 1 <1> 0.0000 13 O 4.2690 -3.3100 0.0000 O.2 1 <1> 0.0000 14 C 5.1350 -0.8100 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 14 1 3 2 3 1 4 2 14 1 5 3 4 1 6 3 13 2 7 4 5 1 8 5 6 1 9 6 7 1 10 6 14 1 11 7 8 1 12 8 9 1 13 8 12 1 14 9 10 2 15 9 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE acivicin 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 2.3150 -2.5790 0.0000 Cl 1 <1> 0.0000 2 C 2.9030 -1.7700 0.0000 C.2 1 <1> 0.0000 3 C 2.5940 -0.8190 0.0000 C.3 1 <1> 0.0000 4 C 3.4030 -0.2310 0.0000 C.3 1 <1> 0.0000 5 C 3.4030 0.7690 0.0000 C.3 1 <1> 0.0000 6 C 4.2690 1.2690 0.0000 C.2 1 <1> 0.0000 7 O 5.1350 0.7690 0.0000 O.2 1 <1> 0.0000 8 O 4.2690 2.2690 0.0000 O.3 1 <1> 0.0000 9 N 2.5370 1.2690 0.0000 N.3 1 <1> 0.0000 10 O 4.2120 -0.8190 0.0000 O.3 1 <1> 0.0000 11 N 3.9030 -1.7700 0.0000 N.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 11 2 4 3 4 1 5 4 5 1 6 4 10 1 7 5 6 1 8 5 9 1 9 6 7 2 10 6 8 1 11 10 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE dephostatin 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.0000 -0.4050 0.0000 O.2 1 <1> 0.0000 2 C 2.8660 -0.9050 0.0000 C.2 1 <1> 0.0000 3 C 2.8660 -1.9050 0.0000 C.2 1 <1> 0.0000 4 C 3.7320 -2.4050 0.0000 C.2 1 <1> 0.0000 5 C 4.5980 -1.9050 0.0000 C.2 1 <1> 0.0000 6 C 4.5980 -0.9050 0.0000 C.2 1 <1> 0.0000 7 O 5.4640 -2.4050 0.0000 O.2 1 <1> 0.0000 8 C 3.7320 -0.4050 0.0000 C.2 1 <1> 0.0000 9 N 3.7320 0.5950 0.0000 N.pl3 1 <1> 0.0000 10 C 2.8660 1.0950 0.0000 C.3 1 <1> 0.0000 11 N 4.5980 1.0950 0.0000 N.3 1 <1> 0.0000 12 O 4.5980 2.0950 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 8 1 4 3 4 2 5 4 5 1 6 5 6 1 7 5 7 2 8 6 8 2 9 8 9 1 10 9 10 1 11 9 11 1 12 11 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE O-acetyl-L-serine 10 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 -0.7500 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 -1.7500 0.0000 C.2 1 <1> 0.0000 3 C 2.0000 -2.2500 0.0000 C.3 1 <1> 0.0000 4 O 3.7320 -2.2500 0.0000 O.2 1 <1> 0.0000 5 C 3.7320 -0.2500 0.0000 C.3 1 <1> 0.0000 6 C 3.7320 0.7500 0.0000 C.3 1 <1> 0.0000 7 C 4.5980 1.2500 0.0000 C.2 1 <1> 0.0000 8 O 4.5980 2.2500 0.0000 O.2 1 <1> 0.0000 9 O 5.4640 0.7500 0.0000 O.3 1 <1> 0.0000 10 N 2.8660 1.2500 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 4 2 5 5 6 1 6 6 7 1 7 6 10 1 8 7 8 2 9 7 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-Oxopentanedioic acid 10 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 -0.2500 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 0.2500 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 -0.2500 0.0000 C.3 1 <1> 0.0000 4 C 5.1350 0.2500 0.0000 C.3 1 <1> 0.0000 5 C 6.0010 -0.2500 0.0000 C.2 1 <1> 0.0000 6 C 6.8670 0.2500 0.0000 C.2 1 <1> 0.0000 7 O 6.8670 1.2500 0.0000 O.2 1 <1> 0.0000 8 O 7.7330 -0.2500 0.0000 O.3 1 <1> 0.0000 9 O 6.0010 -1.2500 0.0000 O.2 1 <1> 0.0000 10 O 3.4030 1.2500 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 10 2 4 3 4 1 5 4 5 1 6 5 6 1 7 5 9 2 8 6 7 2 9 6 8 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE LL-c10037alpha 13 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.1970 0.1550 0.0000 O.3 1 <1> 0.0000 2 O 5.4640 -1.8450 0.0000 O.3 1 <1> 0.0000 3 O 5.4640 2.1550 0.0000 O.2 1 <1> 0.0000 4 O 2.8660 -0.3450 0.0000 O.2 1 <1> 0.0000 5 N 3.7320 1.1550 0.0000 N.am 1 <1> 0.0000 6 C 6.3300 -0.3450 0.0000 C.3 1 <1> 0.0000 7 C 6.3300 0.6550 0.0000 C.3 1 <1> 0.0000 8 C 5.4640 -0.8450 0.0000 C.3 1 <1> 0.0000 9 C 5.4640 1.1550 0.0000 C.2 1 <1> 0.0000 10 C 4.5980 -0.3450 0.0000 C.2 1 <1> 0.0000 11 C 4.5980 0.6550 0.0000 C.2 1 <1> 0.0000 12 C 2.8660 0.6550 0.0000 C.2 1 <1> 0.0000 13 C 2.0000 1.1550 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 6 1 2 1 7 1 3 2 8 1 4 3 9 2 5 4 12 2 6 5 11 1 7 5 12 am 8 6 7 1 9 6 8 1 10 7 9 1 11 8 10 1 12 9 11 1 13 10 11 2 14 12 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Pentenomycin II 13 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.6940 -0.4280 0.0000 O.3 1 <1> 0.0000 2 C 2.9510 -1.0970 0.0000 C.2 1 <1> 0.0000 3 C 2.0000 -0.7880 0.0000 C.3 1 <1> 0.0000 4 O 3.1590 -2.0750 0.0000 O.2 1 <1> 0.0000 5 C 4.6450 -0.7370 0.0000 C.3 1 <1> 0.0000 6 C 4.9540 -1.6880 0.0000 C.2 1 <1> 0.0000 7 C 5.9540 -1.6880 0.0000 C.2 1 <1> 0.0000 8 C 6.2630 -0.7370 0.0000 C.2 1 <1> 0.0000 9 O 7.2140 -0.4280 0.0000 O.2 1 <1> 0.0000 10 C 5.4540 -0.1490 0.0000 C.3 1 <1> 0.0000 11 C 6.0420 0.6600 0.0000 C.3 1 <1> 0.0000 12 O 5.6350 1.5740 0.0000 O.3 1 <1> 0.0000 13 O 4.8660 0.6600 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 4 2 5 5 6 1 6 5 10 1 7 6 7 2 8 7 8 1 9 8 9 2 10 8 10 1 11 10 11 1 12 10 13 1 13 11 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Murayalactone 23 25 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.2640 -1.0880 0.0000 O.3 1 <1> 0.0000 2 C 6.3980 -1.5880 0.0000 C.2 1 <1> 0.0000 3 C 5.5320 -1.0880 0.0000 C.ar 1 <1> 0.0000 4 C 4.6380 -1.6230 0.0000 C.ar 1 <1> 0.0000 5 C 3.7320 -1.1090 0.0000 C.ar 1 <1> 0.0000 6 C 2.8680 -1.6120 0.0000 C.3 1 <1> 0.0000 7 C 3.7320 -0.0680 0.0000 C.ar 1 <1> 0.0000 8 C 2.8680 0.4360 0.0000 C.2 1 <1> 0.0000 9 C 2.8720 1.4360 0.0000 C.3 1 <1> 0.0000 10 C 2.0080 1.9390 0.0000 C.3 1 <1> 0.0000 11 C 2.0120 2.9390 0.0000 C.3 1 <1> 0.0000 12 O 2.0000 -0.0610 0.0000 O.2 1 <1> 0.0000 13 C 4.6380 0.4460 0.0000 C.ar 1 <1> 0.0000 14 O 4.6500 -2.6230 0.0000 O.3 1 <1> 0.0000 15 C 5.5320 -0.0880 0.0000 C.ar 1 <1> 0.0000 16 C 6.3980 0.4120 0.0000 C.ar 1 <1> 0.0000 17 C 6.3820 1.4530 0.0000 C.ar 1 <1> 0.0000 18 C 7.2800 1.9810 0.0000 C.ar 1 <1> 0.0000 19 C 8.1820 1.4600 0.0000 C.ar 1 <1> 0.0000 20 C 8.1740 0.4180 0.0000 C.ar 1 <1> 0.0000 21 O 9.0340 -0.0920 0.0000 O.3 1 <1> 0.0000 22 O 6.3980 -2.5880 0.0000 O.2 1 <1> 0.0000 23 C 7.2640 -0.0880 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 23 1 3 2 3 1 4 2 22 2 5 3 4 ar 6 3 15 ar 7 4 5 ar 8 4 14 1 9 5 6 1 10 5 7 ar 11 7 8 1 12 7 13 ar 13 8 9 1 14 8 12 2 15 9 10 1 16 10 11 1 17 13 15 ar 18 15 16 1 19 16 17 ar 20 16 23 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 1 25 20 23 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Flazin, methyl ester 24 27 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.5970 1.2570 0.0000 O.3 1 <1> 0.0000 2 O 7.0860 -3.4720 0.0000 O.3 1 <1> 0.0000 3 O 8.2720 3.8480 0.0000 O.3 1 <1> 0.0000 4 O 8.3780 -2.3180 0.0000 O.2 1 <1> 0.0000 5 N 4.5270 0.3380 0.0000 N.pl3 1 <1> 0.0000 6 N 7.0550 -0.7860 0.0000 N.ar 1 <1> 0.0000 7 C 5.3360 -0.2500 0.0000 C.ar 1 <1> 0.0000 8 C 5.0270 -1.2000 0.0000 C.ar 1 <1> 0.0000 9 C 4.0270 -1.2000 0.0000 C.ar 1 <1> 0.0000 10 C 3.7180 -0.2500 0.0000 C.ar 1 <1> 0.0000 11 C 6.3520 -0.0170 0.0000 C.ar 1 <1> 0.0000 12 C 5.7120 -1.9850 0.0000 C.ar 1 <1> 0.0000 13 C 6.6500 0.9370 0.0000 C.2 1 <1> 0.0000 14 C 3.3420 -1.9850 0.0000 C.ar 1 <1> 0.0000 15 C 2.7030 -0.0170 0.0000 C.ar 1 <1> 0.0000 16 C 6.7330 -1.7760 0.0000 C.ar 1 <1> 0.0000 17 C 2.3220 -1.7760 0.0000 C.ar 1 <1> 0.0000 18 C 2.0000 -0.7860 0.0000 C.ar 1 <1> 0.0000 19 C 6.0530 1.7400 0.0000 C.2 1 <1> 0.0000 20 C 7.5860 2.2570 0.0000 C.2 1 <1> 0.0000 21 C 6.6310 2.5550 0.0000 C.2 1 <1> 0.0000 22 C 7.3990 -2.5220 0.0000 C.2 1 <1> 0.0000 23 C 8.3880 2.8540 0.0000 C.3 1 <1> 0.0000 24 C 7.7530 -4.2180 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 13 1 2 1 20 1 3 2 22 1 4 2 24 1 5 3 23 1 6 4 22 2 7 5 7 1 8 5 10 1 9 6 11 ar 10 6 16 ar 11 7 8 ar 12 7 11 ar 13 8 9 1 14 8 12 ar 15 9 10 ar 16 9 14 ar 17 10 15 ar 18 11 13 1 19 12 16 ar 20 13 19 2 21 14 17 ar 22 15 18 ar 23 16 22 1 24 17 18 ar 25 19 21 1 26 20 21 2 27 20 23 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 6,7-dihydroxycoumarin catechol 20 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1960 2.0000 0.0000 O.2 1 <1> 0.0000 2 C 4.3300 1.5000 0.0000 C.2 1 <1> 0.0000 3 C 3.4640 2.0000 0.0000 C.2 1 <1> 0.0000 4 C 2.5980 1.5000 0.0000 C.2 1 <1> 0.0000 5 C 2.5980 0.5000 0.0000 C.ar 1 <1> 0.0000 6 C 3.4640 0.0000 0.0000 C.ar 1 <1> 0.0000 7 C 3.4640 -1.0000 0.0000 C.ar 1 <1> 0.0000 8 C 2.5980 -1.5000 0.0000 C.ar 1 <1> 0.0000 9 O 2.5980 -2.5000 0.0000 O.3 1 <1> 0.0000 10 C 1.7320 -1.0000 0.0000 C.ar 1 <1> 0.0000 11 O 0.8660 -1.5000 0.0000 O.3 1 <1> 0.0000 12 C 0.0000 -1.0000 0.0000 C.ar 1 <1> 0.0000 13 C -0.8660 -1.5000 0.0000 C.ar 1 <1> 0.0000 14 C -1.7320 -1.0000 0.0000 C.ar 1 <1> 0.0000 15 C -1.7320 0.0000 0.0000 C.ar 1 <1> 0.0000 16 C -0.8660 0.5000 0.0000 C.ar 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 18 O 0.8660 0.5000 0.0000 O.3 1 <1> 0.0000 19 C 1.7320 0.0000 0.0000 C.ar 1 <1> 0.0000 20 O 4.3300 0.5000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 20 1 4 3 4 2 5 4 5 1 6 5 6 ar 7 5 19 ar 8 6 7 ar 9 6 20 1 10 7 8 ar 11 8 9 1 12 8 10 ar 13 10 11 1 14 10 19 ar 15 11 12 1 16 12 13 ar 17 12 17 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar 21 16 17 ar 22 17 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE caboxamycin 19 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 8 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 15 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 17 N 0.0000 0.0000 0.0000 N.2 1 <1> 0.0000 18 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 19 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 19 2 4 3 4 ar 5 3 18 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 7 18 ar 11 8 9 1 12 9 10 1 13 9 17 2 14 10 11 ar 15 10 16 ar 16 11 12 ar 17 11 15 1 18 12 13 ar 19 13 14 ar 20 14 16 ar 21 17 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Prunetin 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.8670 1.2380 0.0000 O.3 1 <1> 0.0000 2 C 6.0010 0.7380 0.0000 C.2 1 <1> 0.0000 3 C 6.0010 -0.2620 0.0000 C.2 1 <1> 0.0000 4 C 5.1350 -0.7620 0.0000 C.ar 1 <1> 0.0000 5 C 4.2690 -0.2620 0.0000 C.ar 1 <1> 0.0000 6 C 3.4030 -0.7620 0.0000 C.ar 1 <1> 0.0000 7 C 3.4030 -1.7620 0.0000 C.ar 1 <1> 0.0000 8 C 4.2690 -2.2620 0.0000 C.ar 1 <1> 0.0000 9 O 2.5370 -2.2620 0.0000 O.3 1 <1> 0.0000 10 C 5.1350 -1.7620 0.0000 C.ar 1 <1> 0.0000 11 C 6.8670 -0.7620 0.0000 C.2 1 <1> 0.0000 12 C 7.7330 -0.2620 0.0000 C.ar 1 <1> 0.0000 13 C 8.6270 -0.7970 0.0000 C.ar 1 <1> 0.0000 14 C 9.5330 -0.2830 0.0000 C.ar 1 <1> 0.0000 15 C 9.5330 0.7590 0.0000 C.ar 1 <1> 0.0000 16 C 8.6270 1.2730 0.0000 C.ar 1 <1> 0.0000 17 O 10.3970 1.2620 0.0000 O.3 1 <1> 0.0000 18 C 10.3930 2.2620 0.0000 C.3 1 <1> 0.0000 19 O 8.6160 -1.7970 0.0000 O.3 1 <1> 0.0000 20 O 6.8670 -1.7620 0.0000 O.2 1 <1> 0.0000 21 C 7.7330 0.7380 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 21 1 3 2 3 2 4 3 4 1 5 3 11 1 6 4 5 ar 7 4 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 9 1 12 8 10 ar 13 11 12 1 14 11 20 2 15 12 13 ar 16 12 21 ar 17 13 14 ar 18 13 19 1 19 14 15 ar 20 15 16 ar 21 15 17 1 22 16 21 ar 23 17 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE LMPK12050103 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.8670 1.2380 0.0000 O.3 1 <1> 0.0000 2 C 6.0010 0.7380 0.0000 C.2 1 <1> 0.0000 3 C 6.0010 -0.2620 0.0000 C.2 1 <1> 0.0000 4 C 5.1350 -0.7620 0.0000 C.ar 1 <1> 0.0000 5 C 4.2690 -0.2620 0.0000 C.ar 1 <1> 0.0000 6 C 3.4030 -0.7620 0.0000 C.ar 1 <1> 0.0000 7 C 3.4030 -1.7620 0.0000 C.ar 1 <1> 0.0000 8 C 4.2690 -2.2620 0.0000 C.ar 1 <1> 0.0000 9 O 2.5370 -2.2620 0.0000 O.3 1 <1> 0.0000 10 C 5.1350 -1.7620 0.0000 C.ar 1 <1> 0.0000 11 C 6.8670 -0.7620 0.0000 C.2 1 <1> 0.0000 12 C 7.7330 -0.2620 0.0000 C.ar 1 <1> 0.0000 13 C 8.6270 -0.7970 0.0000 C.ar 1 <1> 0.0000 14 C 9.5330 -0.2830 0.0000 C.ar 1 <1> 0.0000 15 C 9.5330 0.7590 0.0000 C.ar 1 <1> 0.0000 16 C 8.6270 1.2730 0.0000 C.ar 1 <1> 0.0000 17 O 10.3970 1.2620 0.0000 O.3 1 <1> 0.0000 18 C 10.3930 2.2620 0.0000 C.3 1 <1> 0.0000 19 O 10.3970 -0.7860 0.0000 O.3 1 <1> 0.0000 20 O 6.8670 -1.7620 0.0000 O.2 1 <1> 0.0000 21 C 7.7330 0.7380 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 21 1 3 2 3 2 4 3 4 1 5 3 11 1 6 4 5 ar 7 4 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 9 1 12 8 10 ar 13 11 12 1 14 11 20 2 15 12 13 ar 16 12 21 ar 17 13 14 ar 18 14 15 ar 19 14 19 1 20 15 16 ar 21 15 17 1 22 16 21 ar 23 17 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Phthoxazolin 21 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.0460 -1.8900 0.0000 O.3 1 <1> 0.0000 2 C 8.7890 -1.2210 0.0000 C.3 1 <1> 0.0000 3 C 8.5810 -0.2420 0.0000 C.2 1 <1> 0.0000 4 C 7.6300 0.0660 0.0000 C.2 1 <1> 0.0000 5 C 6.8870 -0.6030 0.0000 C.2 1 <1> 0.0000 6 C 5.9360 -0.2940 0.0000 C.2 1 <1> 0.0000 7 C 5.7280 0.6840 0.0000 C.2 1 <1> 0.0000 8 C 4.7770 0.9940 0.0000 C.2 1 <1> 0.0000 9 C 4.5690 1.9720 0.0000 C.3 1 <1> 0.0000 10 C 3.6180 2.2810 0.0000 C.2 1 <1> 0.0000 11 C 3.3090 3.2320 0.0000 C.2 1 <1> 0.0000 12 N 2.3090 3.2320 0.0000 N.2 1 <1> 0.0000 13 C 2.0000 2.2810 0.0000 C.2 1 <1> 0.0000 14 O 2.8090 1.6930 0.0000 O.3 1 <1> 0.0000 15 C 9.3240 0.4270 0.0000 C.3 1 <1> 0.0000 16 C 9.7400 -1.5300 0.0000 C.3 1 <1> 0.0000 17 C 10.6910 -1.8390 0.0000 C.2 1 <1> 0.0000 18 N 10.8990 -2.8170 0.0000 N.am 1 <1> 0.0000 19 O 11.4340 -1.1700 0.0000 O.2 1 <1> 0.0000 20 C 10.0490 -0.5790 0.0000 C.3 1 <1> 0.0000 21 C 9.4310 -2.4810 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 16 1 4 3 4 2 5 3 15 1 6 4 5 1 7 5 6 2 8 6 7 1 9 7 8 2 10 8 9 1 11 9 10 1 12 10 11 2 13 10 14 1 14 11 12 1 15 12 13 2 16 13 14 1 17 16 17 1 18 16 20 1 19 16 21 1 20 17 18 am 21 17 19 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NONAME 19 20 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 4 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 11 N 0.0000 0.0000 0.0000 N.am 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 14 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 17 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 18 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 19 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 2 3 2 18 1 4 3 4 1 5 3 5 1 6 5 6 2 7 6 7 1 8 6 17 1 9 7 8 ar 10 7 16 ar 11 8 9 ar 12 9 10 ar 13 10 11 1 14 10 15 ar 15 11 12 am 16 12 13 1 17 12 14 2 18 15 16 ar 19 17 18 1 20 18 19 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Reticulol 16 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.2640 -0.1760 0.0000 O.3 1 <1> 0.0000 2 C 6.3580 -0.6900 0.0000 C.2 1 <1> 0.0000 3 C 5.4640 -0.1550 0.0000 C.ar 1 <1> 0.0000 4 C 4.5980 -0.6550 0.0000 C.ar 1 <1> 0.0000 5 C 3.7320 -0.1550 0.0000 C.ar 1 <1> 0.0000 6 C 3.7320 0.8450 0.0000 C.ar 1 <1> 0.0000 7 C 4.5980 1.3450 0.0000 C.ar 1 <1> 0.0000 8 O 2.8660 1.3450 0.0000 O.3 1 <1> 0.0000 9 O 2.8660 -0.6550 0.0000 O.3 1 <1> 0.0000 10 C 2.0000 -0.1550 0.0000 C.3 1 <1> 0.0000 11 O 4.5980 -1.6550 0.0000 O.3 1 <1> 0.0000 12 C 5.4640 0.8450 0.0000 C.ar 1 <1> 0.0000 13 C 6.3580 1.3800 0.0000 C.2 1 <1> 0.0000 14 O 6.3460 -1.6900 0.0000 O.2 1 <1> 0.0000 15 C 7.2640 0.8660 0.0000 C.2 1 <1> 0.0000 16 C 8.1280 1.3690 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 15 1 3 2 3 1 4 2 14 2 5 3 4 ar 6 3 12 ar 7 4 5 ar 8 4 11 1 9 5 6 ar 10 5 9 1 11 6 7 ar 12 6 8 1 13 7 12 ar 14 9 10 1 15 12 13 1 16 13 15 2 17 15 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Cytogenin 16 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3980 -0.3660 0.0000 O.3 1 <1> 0.0000 2 C 5.4920 -0.8800 0.0000 C.2 1 <1> 0.0000 3 C 4.5980 -0.3450 0.0000 C.ar 1 <1> 0.0000 4 C 3.7320 -0.8450 0.0000 C.ar 1 <1> 0.0000 5 C 2.8660 -0.3450 0.0000 C.ar 1 <1> 0.0000 6 C 2.8660 0.6550 0.0000 C.ar 1 <1> 0.0000 7 C 3.7320 1.1550 0.0000 C.ar 1 <1> 0.0000 8 O 2.0000 1.1550 0.0000 O.3 1 <1> 0.0000 9 C 2.0000 2.1550 0.0000 C.3 1 <1> 0.0000 10 O 3.7320 -1.8450 0.0000 O.3 1 <1> 0.0000 11 C 4.5980 0.6550 0.0000 C.ar 1 <1> 0.0000 12 C 5.4920 1.1900 0.0000 C.2 1 <1> 0.0000 13 O 5.4800 -1.8800 0.0000 O.2 1 <1> 0.0000 14 C 6.3980 0.6760 0.0000 C.2 1 <1> 0.0000 15 C 7.2620 1.1790 0.0000 C.3 1 <1> 0.0000 16 O 8.1300 0.6820 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 14 1 3 2 3 1 4 2 13 2 5 3 4 ar 6 3 11 ar 7 4 5 ar 8 4 10 1 9 5 6 ar 10 6 7 ar 11 6 8 1 12 7 11 ar 13 8 9 1 14 11 12 1 15 12 14 2 16 14 15 1 17 15 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE HOLOMYCIN 13 14 1 0 0 SMALL NO_CHARGES @ATOM 1 S 5.4850 -0.2230 0.0000 S.3 1 <1> 0.0000 2 C 4.5390 -0.5280 0.0000 C.2 1 <1> 0.0000 3 C 4.5390 -1.5280 0.0000 C.2 1 <1> 0.0000 4 C 5.4850 -1.8320 0.0000 C.2 1 <1> 0.0000 5 N 3.5880 -1.8370 0.0000 N.am 1 <1> 0.0000 6 C 3.0000 -1.0280 0.0000 C.2 1 <1> 0.0000 7 O 2.0000 -1.0280 0.0000 O.2 1 <1> 0.0000 8 C 3.5880 -0.2190 0.0000 C.2 1 <1> 0.0000 9 N 3.2790 0.7320 0.0000 N.am 1 <1> 0.0000 10 C 3.9480 1.4750 0.0000 C.2 1 <1> 0.0000 11 C 3.6390 2.4260 0.0000 C.3 1 <1> 0.0000 12 O 4.9260 1.2680 0.0000 O.2 1 <1> 0.0000 13 S 6.0690 -1.0280 0.0000 S.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 13 1 3 2 3 1 4 2 8 2 5 3 4 2 6 3 5 1 7 4 13 1 8 5 6 am 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 am 13 10 11 1 14 10 12 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE YN 0165 JA 14 13 1 0 0 SMALL USER_CHARGES @ATOM 1 O 3.4030 1.2500 0.0000 O.2 1 <1> 0.0000 2 C 3.4030 0.2500 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 -0.2500 0.0000 C.3 1 <1> 0.0000 4 C 5.1350 0.2500 0.0000 C.3 1 <1> 0.0000 5 C 6.0010 -0.2500 0.0000 C.3 1 <1> 0.0000 6 N 6.8670 0.2500 0.0000 N.am 1 <1> 0.0000 7 C 7.7330 -0.2500 0.0000 C.2 1 <1> 0.0000 8 C 8.5990 0.2500 0.0000 C.3 1 <1> -1.0000 9 N 9.4650 -0.2500 0.0000 N.2 1 <1> 1.0000 10 O 9.4650 -1.2500 0.0000 O.2 1 <1> 0.0000 11 O 10.3310 0.2500 0.0000 O.3 1 <1> 0.0000 12 C 11.1970 -0.2500 0.0000 C.3 1 <1> 0.0000 13 O 7.7330 -1.2500 0.0000 O.2 1 <1> 0.0000 14 N 2.5370 -0.2500 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 14 am 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 am 8 7 8 1 9 7 13 2 10 8 9 1 11 9 10 2 12 9 11 1 13 11 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Enteromycin 13 12 1 0 0 SMALL USER_CHARGES @ATOM 1 O 8.5990 0.8100 0.0000 O.3 1 <1> 0.0000 2 C 9.4650 1.3100 0.0000 C.3 1 <1> 0.0000 3 N 8.5990 -0.1900 0.0000 N.2 1 <1> 1.0000 4 C 7.7330 -0.6900 0.0000 C.3 1 <1> -1.0000 5 C 6.8670 -0.1900 0.0000 C.2 1 <1> 0.0000 6 N 6.0010 -0.6900 0.0000 N.am 1 <1> 0.0000 7 C 5.1350 -0.1900 0.0000 C.2 1 <1> 0.0000 8 C 4.2690 -0.6900 0.0000 C.2 1 <1> 0.0000 9 C 3.4030 -0.1900 0.0000 C.2 1 <1> 0.0000 10 O 3.4030 0.8100 0.0000 O.2 1 <1> 0.0000 11 O 2.5370 -0.6900 0.0000 O.3 1 <1> 0.0000 12 O 6.8670 0.8100 0.0000 O.2 1 <1> 0.0000 13 O 9.4650 -0.6900 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 13 2 5 4 5 1 6 5 6 am 7 5 12 2 8 6 7 1 9 7 8 2 10 8 9 1 11 9 10 2 12 9 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 50906727 26 29 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.9180 -3.7130 0.0000 O.2 1 <1> 0.0000 2 C 2.9060 -2.7130 0.0000 C.2 1 <1> 0.0000 3 C 2.0000 -2.1990 0.0000 C.2 1 <1> 0.0000 4 C 2.0000 -1.1570 0.0000 C.2 1 <1> 0.0000 5 C 2.9060 -0.6430 0.0000 C.2 1 <1> 0.0000 6 C 3.8000 -1.1780 0.0000 C.2 1 <1> 0.0000 7 N 4.6660 -0.6780 0.0000 N.pl3 1 <1> 0.0000 8 C 5.5320 -1.1780 0.0000 C.ar 1 <1> 0.0000 9 C 5.5320 -2.1780 0.0000 C.ar 1 <1> 0.0000 10 C 6.4260 -2.7130 0.0000 C.ar 1 <1> 0.0000 11 C 7.3320 -2.1990 0.0000 C.ar 1 <1> 0.0000 12 C 7.3320 -1.1570 0.0000 C.ar 1 <1> 0.0000 13 N 4.6660 -2.6780 0.0000 N.2 1 <1> 0.0000 14 C 6.4260 -0.6430 0.0000 C.ar 1 <1> 0.0000 15 N 6.4140 0.3570 0.0000 N.pl3 1 <1> 0.0000 16 C 5.5430 0.8460 0.0000 C.3 1 <1> 0.0000 17 C 7.2750 0.8670 0.0000 C.ar 1 <1> 0.0000 18 C 7.2630 1.8660 0.0000 C.ar 1 <1> 0.0000 19 C 8.1230 2.3760 0.0000 C.ar 1 <1> 0.0000 20 C 8.9950 1.8860 0.0000 C.ar 1 <1> 0.0000 21 C 9.8550 2.3960 0.0000 C.2 1 <1> 0.0000 22 O 10.7270 1.9060 0.0000 O.2 1 <1> 0.0000 23 O 9.8440 3.3960 0.0000 O.3 1 <1> 0.0000 24 C 9.0070 0.8870 0.0000 C.ar 1 <1> 0.0000 25 C 8.1460 0.3770 0.0000 C.ar 1 <1> 0.0000 26 C 3.8000 -2.1780 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 26 1 4 3 4 2 5 4 5 1 6 5 6 2 7 6 7 1 8 6 26 1 9 7 8 1 10 8 9 ar 11 8 14 ar 12 9 10 ar 13 9 13 1 14 10 11 ar 15 11 12 ar 16 12 14 ar 17 13 26 2 18 14 15 1 19 15 16 1 20 15 17 1 21 17 18 ar 22 17 25 ar 23 18 19 ar 24 19 20 ar 25 20 21 1 26 20 24 ar 27 21 22 2 28 21 23 1 29 24 25 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Isodecyl 5-hydroxyanthranilate 21 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 -1.4400 0.0000 O.3 1 <1> 0.0000 2 C 4.2690 -1.9400 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 -2.9400 0.0000 C.ar 1 <1> 0.0000 4 C 5.1350 -3.4400 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 -4.4400 0.0000 C.ar 1 <1> 0.0000 6 C 4.2690 -4.9400 0.0000 C.ar 1 <1> 0.0000 7 C 3.4030 -4.4400 0.0000 C.ar 1 <1> 0.0000 8 O 6.0010 -4.9400 0.0000 O.3 1 <1> 0.0000 9 C 3.4030 -3.4400 0.0000 C.ar 1 <1> 0.0000 10 N 2.5370 -2.9400 0.0000 N.pl3 1 <1> 0.0000 11 O 3.4030 -1.4400 0.0000 O.2 1 <1> 0.0000 12 C 5.1350 -0.4400 0.0000 C.3 1 <1> 0.0000 13 C 6.0010 0.0600 0.0000 C.3 1 <1> 0.0000 14 C 6.0010 1.0600 0.0000 C.3 1 <1> 0.0000 15 C 6.8670 1.5600 0.0000 C.3 1 <1> 0.0000 16 C 6.8670 2.5600 0.0000 C.3 1 <1> 0.0000 17 C 7.7330 3.0600 0.0000 C.3 1 <1> 0.0000 18 C 7.7330 4.0600 0.0000 C.3 1 <1> 0.0000 19 C 8.5990 4.5600 0.0000 C.3 1 <1> 0.0000 20 C 9.4650 4.0600 0.0000 C.3 1 <1> 0.0000 21 C 8.5990 5.5600 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 2 11 2 5 3 4 ar 6 3 9 ar 7 4 5 ar 8 5 6 ar 9 5 8 1 10 6 7 ar 11 7 9 ar 12 9 10 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 19 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Virantmycin 24 25 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 5.1340 1.5370 0.0000 Cl 1 <1> 0.0000 2 C 6.0000 1.0370 0.0000 C.3 1 <1> 0.0000 3 C 6.8660 1.5370 0.0000 C.3 1 <1> 0.0000 4 C 7.7320 1.0370 0.0000 C.ar 1 <1> 0.0000 5 C 8.6260 1.5720 0.0000 C.ar 1 <1> 0.0000 6 C 9.5320 1.0580 0.0000 C.ar 1 <1> 0.0000 7 C 10.3960 1.5610 0.0000 C.2 1 <1> 0.0000 8 O 10.3920 2.5610 0.0000 O.2 1 <1> 0.0000 9 O 11.2640 1.0640 0.0000 O.3 1 <1> 0.0000 10 C 9.5320 0.0160 0.0000 C.ar 1 <1> 0.0000 11 C 8.6260 -0.4980 0.0000 C.ar 1 <1> 0.0000 12 C 7.7320 0.0370 0.0000 C.ar 1 <1> 0.0000 13 N 6.8660 -0.4630 0.0000 N.pl3 1 <1> 0.0000 14 C 6.0000 0.0370 0.0000 C.3 1 <1> 0.0000 15 C 5.5000 -0.8290 0.0000 C.3 1 <1> 0.0000 16 O 6.0000 -1.6950 0.0000 O.3 1 <1> 0.0000 17 C 5.5000 -2.5610 0.0000 C.3 1 <1> 0.0000 18 C 5.0000 0.0370 0.0000 C.3 1 <1> 0.0000 19 C 4.5000 -0.8290 0.0000 C.3 1 <1> 0.0000 20 C 3.5000 -0.8290 0.0000 C.2 1 <1> 0.0000 21 C 3.0000 0.0370 0.0000 C.3 1 <1> 0.0000 22 C 3.0000 -1.6950 0.0000 C.2 1 <1> 0.0000 23 C 3.5000 -2.5610 0.0000 C.3 1 <1> 0.0000 24 C 2.0000 -1.6950 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 14 1 4 3 4 1 5 4 5 ar 6 4 12 ar 7 5 6 ar 8 6 7 1 9 6 10 ar 10 7 8 2 11 7 9 1 12 10 11 ar 13 11 12 ar 14 12 13 1 15 13 14 1 16 14 15 1 17 14 18 1 18 15 16 1 19 16 17 1 20 18 19 1 21 19 20 1 22 20 21 1 23 20 22 2 24 22 23 1 25 22 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Aggreceride C 24 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0010 -0.0950 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 0.4050 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 -0.0950 0.0000 C.3 1 <1> 0.0000 4 C 3.4030 0.4050 0.0000 C.3 1 <1> 0.0000 5 O 2.5370 -0.0950 0.0000 O.3 1 <1> 0.0000 6 O 4.2690 -1.0950 0.0000 O.3 1 <1> 0.0000 7 C 6.8670 0.4050 0.0000 C.2 1 <1> 0.0000 8 C 7.7330 -0.0950 0.0000 C.3 1 <1> 0.0000 9 C 8.5990 0.4050 0.0000 C.3 1 <1> 0.0000 10 C 9.4650 -0.0950 0.0000 C.3 1 <1> 0.0000 11 C 10.3310 0.4050 0.0000 C.3 1 <1> 0.0000 12 C 11.1970 -0.0950 0.0000 C.3 1 <1> 0.0000 13 C 12.0630 0.4050 0.0000 C.3 1 <1> 0.0000 14 C 12.9290 -0.0950 0.0000 C.3 1 <1> 0.0000 15 C 13.7950 0.4050 0.0000 C.3 1 <1> 0.0000 16 C 14.6610 -0.0950 0.0000 C.3 1 <1> 0.0000 17 C 15.5270 0.4050 0.0000 C.3 1 <1> 0.0000 18 C 16.3930 -0.0950 0.0000 C.3 1 <1> 0.0000 19 C 17.2590 0.4050 0.0000 C.3 1 <1> 0.0000 20 C 18.1250 -0.0950 0.0000 C.3 1 <1> 0.0000 21 C 18.9910 0.4050 0.0000 C.3 1 <1> 0.0000 22 C 18.9910 1.4050 0.0000 C.3 1 <1> 0.0000 23 C 19.8570 -0.0950 0.0000 C.3 1 <1> 0.0000 24 O 6.8670 1.4050 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 3 6 1 6 4 5 1 7 7 8 1 8 7 24 2 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 21 22 1 23 21 23 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NSC33451 22 25 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 2.8660 1.6970 0.0000 Cl 1 <1> 0.0000 2 C 2.8660 0.6970 0.0000 C.ar 1 <1> 0.0000 3 C 2.0000 0.1970 0.0000 C.ar 1 <1> 0.0000 4 C 2.0000 -0.8030 0.0000 C.ar 1 <1> 0.0000 5 C 2.8660 -1.3030 0.0000 C.ar 1 <1> 0.0000 6 C 3.7320 -0.8030 0.0000 C.ar 1 <1> 0.0000 7 N 4.6780 -1.1080 0.0000 N.pl3 1 <1> 0.0000 8 C 5.2620 -0.3030 0.0000 C.2 1 <1> 0.0000 9 C 4.6780 0.5020 0.0000 C.2 1 <1> 0.0000 10 O 4.9890 1.4520 0.0000 O.2 1 <1> 0.0000 11 C 6.2620 -0.3030 0.0000 C.2 1 <1> 0.0000 12 C 6.8460 0.5020 0.0000 C.2 1 <1> 0.0000 13 C 7.7920 0.1970 0.0000 C.ar 1 <1> 0.0000 14 C 8.6580 0.6970 0.0000 C.ar 1 <1> 0.0000 15 C 9.5240 0.1970 0.0000 C.ar 1 <1> 0.0000 16 C 9.5240 -0.8030 0.0000 C.ar 1 <1> 0.0000 17 C 8.6580 -1.3030 0.0000 C.ar 1 <1> 0.0000 18 CL 8.6580 1.6970 0.0000 Cl 1 <1> 0.0000 19 C 7.7920 -0.8030 0.0000 C.ar 1 <1> 0.0000 20 O 6.5350 1.4520 0.0000 O.2 1 <1> 0.0000 21 N 6.8460 -1.1080 0.0000 N.pl3 1 <1> 0.0000 22 C 3.7320 0.1970 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 22 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 6 22 ar 9 7 8 1 10 8 9 1 11 8 11 2 12 9 10 2 13 9 22 1 14 11 12 1 15 11 21 1 16 12 13 1 17 12 20 2 18 13 14 ar 19 13 19 ar 20 14 15 ar 21 14 18 1 22 15 16 ar 23 16 17 ar 24 17 19 ar 25 19 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Actinofuranones B 26 26 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7600 -2.6010 0.0000 O.3 1 <1> 0.0000 2 C 4.5690 -3.1890 0.0000 C.2 1 <1> 0.0000 3 C 5.5200 -2.8800 0.0000 C.2 1 <1> 0.0000 4 C 5.7280 -1.9020 0.0000 C.2 1 <1> 0.0000 5 C 6.6790 -1.5930 0.0000 C.3 1 <1> 0.0000 6 C 6.8870 -0.6150 0.0000 C.3 1 <1> 0.0000 7 C 7.8380 -0.3060 0.0000 C.2 1 <1> 0.0000 8 C 8.5810 -0.9750 0.0000 C.3 1 <1> 0.0000 9 C 8.0460 0.6730 0.0000 C.2 1 <1> 0.0000 10 C 8.9970 0.9820 0.0000 C.2 1 <1> 0.0000 11 C 9.2050 1.9600 0.0000 C.2 1 <1> 0.0000 12 C 10.1560 2.2690 0.0000 C.3 1 <1> 0.0000 13 C 10.8990 1.6000 0.0000 C.3 1 <1> 0.0000 14 C 10.3640 3.2470 0.0000 C.3 1 <1> 0.0000 15 C 11.3150 3.5560 0.0000 C.2 1 <1> 0.0000 16 C 11.5230 4.5340 0.0000 C.2 1 <1> 0.0000 17 C 12.4740 4.8430 0.0000 C.3 1 <1> 0.0000 18 C 12.0580 2.8870 0.0000 C.3 1 <1> 0.0000 19 O 9.6210 3.9160 0.0000 O.3 1 <1> 0.0000 20 C 4.2600 -4.1400 0.0000 C.2 1 <1> 0.0000 21 C 4.8480 -4.9490 0.0000 C.3 1 <1> 0.0000 22 C 3.2600 -4.1400 0.0000 C.2 1 <1> 0.0000 23 O 2.6720 -4.9490 0.0000 O.2 1 <1> 0.0000 24 C 2.9510 -3.1890 0.0000 C.3 1 <1> 0.0000 25 C 2.0000 -3.4980 0.0000 C.3 1 <1> 0.0000 26 O 2.3630 -2.3800 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 24 1 3 2 3 1 4 2 20 2 5 3 4 2 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 9 2 11 9 10 1 12 10 11 2 13 11 12 1 14 12 13 1 15 12 14 1 16 14 15 1 17 14 19 1 18 15 16 2 19 15 18 1 20 16 17 1 21 20 21 1 22 20 22 1 23 22 23 2 24 22 24 1 25 24 25 1 26 24 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Aggreceride A 22 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0010 -0.0950 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 0.4050 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 -0.0950 0.0000 C.3 1 <1> 0.0000 4 C 3.4030 0.4050 0.0000 C.3 1 <1> 0.0000 5 O 2.5370 -0.0950 0.0000 O.3 1 <1> 0.0000 6 O 4.2690 -1.0950 0.0000 O.3 1 <1> 0.0000 7 C 6.8670 0.4050 0.0000 C.2 1 <1> 0.0000 8 C 7.7330 -0.0950 0.0000 C.3 1 <1> 0.0000 9 C 8.5990 0.4050 0.0000 C.3 1 <1> 0.0000 10 C 9.4650 -0.0950 0.0000 C.3 1 <1> 0.0000 11 C 10.3310 0.4050 0.0000 C.3 1 <1> 0.0000 12 C 11.1970 -0.0950 0.0000 C.3 1 <1> 0.0000 13 C 12.0630 0.4050 0.0000 C.3 1 <1> 0.0000 14 C 12.9290 -0.0950 0.0000 C.3 1 <1> 0.0000 15 C 13.7950 0.4050 0.0000 C.3 1 <1> 0.0000 16 C 14.6610 -0.0950 0.0000 C.3 1 <1> 0.0000 17 C 15.5270 0.4050 0.0000 C.3 1 <1> 0.0000 18 C 16.3930 -0.0950 0.0000 C.3 1 <1> 0.0000 19 C 16.3930 -1.0950 0.0000 C.3 1 <1> 0.0000 20 C 17.2590 0.4050 0.0000 C.3 1 <1> 0.0000 21 C 18.1250 -0.0950 0.0000 C.3 1 <1> 0.0000 22 O 6.8670 1.4050 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 3 6 1 6 4 5 1 7 7 8 1 8 7 22 2 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 18 20 1 21 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE PRIMAQUINE 19 20 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.4030 3.0600 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 4.0600 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 2.5600 0.0000 C.ar 1 <1> 0.0000 4 C 5.1350 3.0600 0.0000 C.ar 1 <1> 0.0000 5 C 6.0010 2.5600 0.0000 C.ar 1 <1> 0.0000 6 C 6.8950 3.0950 0.0000 C.ar 1 <1> 0.0000 7 C 7.8010 2.5810 0.0000 C.ar 1 <1> 0.0000 8 C 7.8010 1.5390 0.0000 C.ar 1 <1> 0.0000 9 N 6.8950 1.0250 0.0000 N.ar 1 <1> 0.0000 10 C 6.0010 1.5600 0.0000 C.ar 1 <1> 0.0000 11 C 5.1350 1.0600 0.0000 C.ar 1 <1> 0.0000 12 N 5.1350 0.0600 0.0000 N.pl3 1 <1> 0.0000 13 C 4.2690 -0.4400 0.0000 C.3 1 <1> 0.0000 14 C 3.4030 0.0600 0.0000 C.3 1 <1> 0.0000 15 C 4.2690 -1.4400 0.0000 C.3 1 <1> 0.0000 16 C 3.4030 -1.9400 0.0000 C.3 1 <1> 0.0000 17 C 3.4030 -2.9400 0.0000 C.3 1 <1> 0.0000 18 N 2.5370 -3.4400 0.0000 N.3 1 <1> 0.0000 19 C 4.2690 1.5600 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 ar 4 3 19 ar 5 4 5 ar 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 1 14 11 19 ar 15 12 13 1 16 13 14 1 17 13 15 1 18 15 16 1 19 16 17 1 20 17 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NONAME 19 20 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0010 -0.6550 0.0000 O.3 1 <1> 0.0000 2 O 2.5370 2.3450 0.0000 O.3 1 <1> 0.0000 3 O 6.8670 0.8450 0.0000 O.2 1 <1> 0.0000 4 N 4.2690 3.3450 0.0000 N.pl3 1 <1> 0.0000 5 C 5.1350 0.8450 0.0000 C.ar 1 <1> 0.0000 6 C 5.1350 1.8450 0.0000 C.ar 1 <1> 0.0000 7 C 4.2690 2.3450 0.0000 C.ar 1 <1> 0.0000 8 C 4.2690 0.3450 0.0000 C.ar 1 <1> 0.0000 9 C 6.8670 -1.1550 0.0000 C.ar 1 <1> 0.0000 10 C 3.4030 1.8450 0.0000 C.ar 1 <1> 0.0000 11 C 3.4030 0.8450 0.0000 C.ar 1 <1> 0.0000 12 C 6.0010 0.3450 0.0000 C.2 1 <1> 0.0000 13 C 8.5990 -2.1550 0.0000 C.ar 1 <1> 0.0000 14 C 6.8670 -2.1550 0.0000 C.ar 1 <1> 0.0000 15 C 7.7330 -0.6550 0.0000 C.ar 1 <1> 0.0000 16 C 7.7330 -2.6550 0.0000 C.ar 1 <1> 0.0000 17 C 8.5990 -1.1550 0.0000 C.ar 1 <1> 0.0000 18 C 9.4650 -2.6550 0.0000 C.2 1 <1> 0.0000 19 C 9.4650 -3.6550 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 9 1 2 1 12 1 3 2 10 1 4 3 12 2 5 4 7 1 6 5 6 ar 7 5 8 ar 8 5 12 1 9 6 7 ar 10 7 10 ar 11 8 11 ar 12 9 14 ar 13 9 15 ar 14 10 11 ar 15 13 16 ar 16 13 17 ar 17 13 18 1 18 14 16 ar 19 15 17 ar 20 18 19 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Tetrangulol 23 26 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.6080 -1.0230 0.0000 O.3 1 <1> 0.0000 2 C 4.7520 -1.5400 0.0000 C.ar 1 <1> 0.0000 3 C 4.7690 -2.6240 0.0000 C.ar 1 <1> 0.0000 4 C 3.8330 -3.1740 0.0000 C.ar 1 <1> 0.0000 5 C 3.8370 -4.1740 0.0000 C.3 1 <1> 0.0000 6 C 2.8940 -2.6320 0.0000 C.ar 1 <1> 0.0000 7 C 2.9020 -1.5470 0.0000 C.ar 1 <1> 0.0000 8 C 2.0000 -1.0260 0.0000 C.ar 1 <1> 0.0000 9 C 2.0080 0.0160 0.0000 C.ar 1 <1> 0.0000 10 C 2.9180 0.5230 0.0000 C.ar 1 <1> 0.0000 11 C 2.9180 1.5230 0.0000 C.2 1 <1> 0.0000 12 C 3.7840 2.0230 0.0000 C.ar 1 <1> 0.0000 13 C 3.7680 3.0640 0.0000 C.ar 1 <1> 0.0000 14 C 4.6660 3.5920 0.0000 C.ar 1 <1> 0.0000 15 C 5.5680 3.0710 0.0000 C.ar 1 <1> 0.0000 16 C 5.5600 2.0300 0.0000 C.ar 1 <1> 0.0000 17 O 2.8960 3.5540 0.0000 O.3 1 <1> 0.0000 18 C 4.6500 1.5230 0.0000 C.ar 1 <1> 0.0000 19 C 4.6500 0.5230 0.0000 C.2 1 <1> 0.0000 20 O 5.5160 0.0230 0.0000 O.2 1 <1> 0.0000 21 O 2.0520 2.0230 0.0000 O.2 1 <1> 0.0000 22 C 3.7840 0.0230 0.0000 C.ar 1 <1> 0.0000 23 C 3.8000 -1.0190 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 23 ar 4 3 4 ar 5 4 5 1 6 4 6 ar 7 6 7 ar 8 7 8 ar 9 7 23 ar 10 8 9 ar 11 9 10 ar 12 10 11 1 13 10 22 ar 14 11 12 1 15 11 21 2 16 12 13 ar 17 12 18 ar 18 13 14 ar 19 13 17 1 20 14 15 ar 21 15 16 ar 22 16 18 ar 23 18 19 1 24 19 20 2 25 19 22 1 26 22 23 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Carbazomycin F 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.7220 -1.5200 0.0000 O.3 1 <1> 0.0000 2 C 9.7010 -1.3160 0.0000 C.3 1 <1> 0.0000 3 C 8.0560 -0.7740 0.0000 C.ar 1 <1> 0.0000 4 C 8.3780 0.2170 0.0000 C.ar 1 <1> 0.0000 5 C 9.3550 0.4280 0.0000 C.3 1 <1> 0.0000 6 C 7.6750 0.9850 0.0000 C.ar 1 <1> 0.0000 7 C 7.9730 1.9400 0.0000 C.2 1 <1> 0.0000 8 O 8.9490 2.1590 0.0000 O.2 1 <1> 0.0000 9 C 6.6600 0.7530 0.0000 C.ar 1 <1> 0.0000 10 C 6.3510 -0.1980 0.0000 C.ar 1 <1> 0.0000 11 C 5.3510 -0.1980 0.0000 C.ar 1 <1> 0.0000 12 C 4.6660 -0.9830 0.0000 C.ar 1 <1> 0.0000 13 C 3.6450 -0.7740 0.0000 C.ar 1 <1> 0.0000 14 C 3.3230 0.2170 0.0000 C.ar 1 <1> 0.0000 15 C 4.0260 0.9850 0.0000 C.ar 1 <1> 0.0000 16 O 2.9790 -1.5200 0.0000 O.3 1 <1> 0.0000 17 C 2.0000 -1.3160 0.0000 C.3 1 <1> 0.0000 18 C 5.0420 0.7530 0.0000 C.ar 1 <1> 0.0000 19 N 5.8510 1.3410 0.0000 N.pl3 1 <1> 0.0000 20 C 7.0360 -0.9830 0.0000 C.ar 1 <1> 0.0000 21 O 6.7160 -1.9300 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 ar 4 3 20 ar 5 4 5 1 6 4 6 ar 7 6 7 1 8 6 9 ar 9 7 8 2 10 9 10 ar 11 9 19 1 12 10 11 1 13 10 20 ar 14 11 12 ar 15 11 18 ar 16 12 13 ar 17 13 14 ar 18 13 16 1 19 14 15 ar 20 15 18 ar 21 16 17 1 22 18 19 1 23 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CPD-6991 19 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 0.7670 0.0000 O.3 1 <1> 0.0000 2 C 6.3300 0.2670 0.0000 C.ar 1 <1> 0.0000 3 C 7.2240 0.8020 0.0000 C.ar 1 <1> 0.0000 4 C 8.1300 0.2880 0.0000 C.ar 1 <1> 0.0000 5 C 8.1300 -0.7540 0.0000 C.ar 1 <1> 0.0000 6 C 7.2240 -1.2670 0.0000 C.ar 1 <1> 0.0000 7 O 7.2120 -2.2670 0.0000 O.3 1 <1> 0.0000 8 O 8.9940 0.7910 0.0000 O.3 1 <1> 0.0000 9 C 6.3300 -0.7330 0.0000 C.ar 1 <1> 0.0000 10 C 5.4640 -1.2330 0.0000 C.2 1 <1> 0.0000 11 C 4.5980 -0.7330 0.0000 C.3 1 <1> 0.0000 12 O 5.4640 -2.2330 0.0000 O.2 1 <1> 0.0000 13 C 4.5980 0.2670 0.0000 C.3 1 <1> 0.0000 14 C 3.7320 0.7670 0.0000 C.ar 1 <1> 0.0000 15 C 2.8660 0.2670 0.0000 C.ar 1 <1> 0.0000 16 C 2.0000 0.7670 0.0000 C.ar 1 <1> 0.0000 17 C 2.0000 1.7670 0.0000 C.ar 1 <1> 0.0000 18 C 2.8660 2.2670 0.0000 C.ar 1 <1> 0.0000 19 C 3.7320 1.7670 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 13 1 3 2 3 ar 4 2 9 ar 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 6 7 1 10 6 9 ar 11 9 10 1 12 10 11 1 13 10 12 2 14 11 13 1 15 13 14 1 16 14 15 ar 17 14 19 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2,3-dihydrocineromycin b 21 21 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 14 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 15 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 16 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 18 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 19 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 20 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 21 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 20 1 4 3 4 1 5 4 5 1 6 5 6 2 7 6 7 1 8 6 19 1 9 7 8 1 10 7 18 1 11 8 9 2 12 9 10 1 13 10 11 1 14 10 16 1 15 10 17 1 16 11 12 1 17 12 13 1 18 13 14 1 19 13 15 2 20 14 20 1 21 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE genoketide a1 19 20 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 9 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 13 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 17 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 18 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 19 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 19 2 4 3 4 1 5 4 5 ar 6 4 15 ar 7 5 6 ar 8 6 7 ar 9 6 14 ar 10 7 8 ar 11 7 10 ar 12 8 9 1 13 8 15 ar 14 10 11 ar 15 10 13 1 16 11 12 ar 17 12 14 ar 18 15 16 1 19 16 17 2 20 16 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Cineromycin B 21 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.1200 0.7020 0.0000 O.3 1 <1> 0.0000 2 C 3.1200 0.7020 0.0000 C.2 1 <1> 0.0000 3 C 2.6200 -0.1640 0.0000 C.2 1 <1> 0.0000 4 C 3.1200 -1.0310 0.0000 C.2 1 <1> 0.0000 5 C 4.1200 -1.0310 0.0000 C.3 1 <1> 0.0000 6 C 3.8610 -0.0650 0.0000 C.3 1 <1> 0.0000 7 C 4.6200 -1.8970 0.0000 C.2 1 <1> 0.0000 8 C 5.6200 -1.8970 0.0000 C.2 1 <1> 0.0000 9 C 6.1200 -1.0310 0.0000 C.3 1 <1> 0.0000 10 C 7.1200 -1.0310 0.0000 C.2 1 <1> 0.0000 11 C 7.6200 -1.8970 0.0000 C.3 1 <1> 0.0000 12 C 7.6200 -0.1640 0.0000 C.2 1 <1> 0.0000 13 C 7.1200 0.7020 0.0000 C.3 1 <1> 0.0000 14 C 6.1200 0.7020 0.0000 C.3 1 <1> 0.0000 15 C 5.6200 1.5680 0.0000 C.3 1 <1> 0.0000 16 C 6.1200 2.4340 0.0000 C.3 1 <1> 0.0000 17 O 6.1200 -0.0310 0.0000 O.3 1 <1> 0.0000 18 O 4.8270 -0.3240 0.0000 O.3 1 <1> 0.0000 19 O 2.6200 1.5680 0.0000 O.2 1 <1> 0.0000 20 C 4.6200 1.5680 0.0000 C.3 1 <1> 0.0000 21 C 4.1200 2.4340 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 20 1 3 2 3 1 4 2 19 2 5 3 4 2 6 4 5 1 7 5 6 1 8 5 7 1 9 5 18 1 10 7 8 2 11 8 9 1 12 9 10 1 13 9 17 1 14 10 11 1 15 10 12 2 16 12 13 1 17 13 14 1 18 14 15 1 19 15 16 1 20 15 20 1 21 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Carbazomycin H 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.4100 1.4940 0.0000 O.3 1 <1> 0.0000 2 C 7.6750 0.8160 0.0000 C.3 1 <1> 0.0000 3 C 7.4560 1.7920 0.0000 C.3 1 <1> 0.0000 4 C 8.3780 0.0480 0.0000 C.2 1 <1> 0.0000 5 C 9.3550 0.2590 0.0000 C.3 1 <1> 0.0000 6 C 8.0560 -0.9430 0.0000 C.2 1 <1> 0.0000 7 C 7.0360 -1.1520 0.0000 C.2 1 <1> 0.0000 8 C 6.3510 -0.3670 0.0000 C.2 1 <1> 0.0000 9 C 5.3510 -0.3670 0.0000 C.ar 1 <1> 0.0000 10 C 4.6660 -1.1520 0.0000 C.ar 1 <1> 0.0000 11 C 3.6450 -0.9430 0.0000 C.ar 1 <1> 0.0000 12 C 3.3230 0.0480 0.0000 C.ar 1 <1> 0.0000 13 C 4.0260 0.8160 0.0000 C.ar 1 <1> 0.0000 14 O 2.9790 -1.6890 0.0000 O.3 1 <1> 0.0000 15 C 2.0000 -1.4840 0.0000 C.3 1 <1> 0.0000 16 C 5.0420 0.5840 0.0000 C.ar 1 <1> 0.0000 17 N 5.8510 1.1720 0.0000 N.pl3 1 <1> 0.0000 18 O 6.7160 -2.0990 0.0000 O.2 1 <1> 0.0000 19 O 8.7220 -1.6890 0.0000 O.3 1 <1> 0.0000 20 C 9.7010 -1.4840 0.0000 C.3 1 <1> 0.0000 21 C 6.6600 0.5840 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 21 1 5 4 5 1 6 4 6 2 7 6 7 1 8 6 19 1 9 7 8 1 10 7 18 2 11 8 9 1 12 8 21 2 13 9 10 ar 14 9 16 ar 15 10 11 ar 16 11 12 ar 17 11 14 1 18 12 13 ar 19 13 16 ar 20 14 15 1 21 16 17 1 22 17 21 1 23 19 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE sulfanilamide 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 S 3.0000 1.5000 0.0000 S.o2 1 <1> 0.0000 2 C 3.0000 0.5000 0.0000 C.ar 1 <1> 0.0000 3 C 2.1340 0.0000 0.0000 C.ar 1 <1> 0.0000 4 C 2.1340 -1.0000 0.0000 C.ar 1 <1> 0.0000 5 C 3.0000 -1.5000 0.0000 C.ar 1 <1> 0.0000 6 C 3.8660 -1.0000 0.0000 C.ar 1 <1> 0.0000 7 N 3.0000 -2.5000 0.0000 N.pl3 1 <1> 0.0000 8 C 3.8660 0.0000 0.0000 C.ar 1 <1> 0.0000 9 N 3.0000 2.5000 0.0000 N.am 1 <1> 0.0000 10 O 2.0000 1.5000 0.0000 O.2 1 <1> 0.0000 11 O 4.0000 1.5000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 am 3 1 10 2 4 1 11 2 5 2 3 ar 6 2 8 ar 7 3 4 ar 8 4 5 ar 9 5 6 ar 10 5 7 1 11 6 8 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Aloesaponarin II 19 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6660 1.8250 0.0000 O.2 1 <1> 0.0000 2 C 4.6660 0.8250 0.0000 C.2 1 <1> 0.0000 3 C 3.8000 0.3250 0.0000 C.ar 1 <1> 0.0000 4 C 2.9060 0.8590 0.0000 C.ar 1 <1> 0.0000 5 C 2.0000 0.3450 0.0000 C.ar 1 <1> 0.0000 6 C 2.0000 -0.6960 0.0000 C.ar 1 <1> 0.0000 7 C 2.9060 -1.2100 0.0000 C.ar 1 <1> 0.0000 8 O 2.9180 1.8590 0.0000 O.3 1 <1> 0.0000 9 C 3.8000 -0.6750 0.0000 C.ar 1 <1> 0.0000 10 C 4.6660 -1.1750 0.0000 C.2 1 <1> 0.0000 11 C 5.5320 -0.6750 0.0000 C.ar 1 <1> 0.0000 12 C 6.4260 -1.2100 0.0000 C.ar 1 <1> 0.0000 13 C 7.3320 -0.6960 0.0000 C.ar 1 <1> 0.0000 14 C 7.3320 0.3450 0.0000 C.ar 1 <1> 0.0000 15 C 6.4260 0.8590 0.0000 C.ar 1 <1> 0.0000 16 C 6.4140 1.8590 0.0000 C.3 1 <1> 0.0000 17 O 8.1960 -1.2000 0.0000 O.3 1 <1> 0.0000 18 O 4.6660 -2.1750 0.0000 O.2 1 <1> 0.0000 19 C 5.5320 0.3250 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 19 1 4 3 4 ar 5 3 9 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 6 7 ar 10 7 9 ar 11 9 10 1 12 10 11 1 13 10 18 2 14 11 12 ar 15 11 19 ar 16 12 13 ar 17 13 14 ar 18 13 17 1 19 14 15 ar 20 15 16 1 21 15 19 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Chrysophanol 19 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.4140 1.8590 0.0000 O.3 1 <1> 0.0000 2 C 6.4260 0.8590 0.0000 C.ar 1 <1> 0.0000 3 C 7.3320 0.3450 0.0000 C.ar 1 <1> 0.0000 4 C 7.3320 -0.6960 0.0000 C.ar 1 <1> 0.0000 5 C 8.1960 -1.2000 0.0000 C.3 1 <1> 0.0000 6 C 6.4260 -1.2100 0.0000 C.ar 1 <1> 0.0000 7 C 5.5320 -0.6750 0.0000 C.ar 1 <1> 0.0000 8 C 4.6660 -1.1750 0.0000 C.2 1 <1> 0.0000 9 C 3.8000 -0.6750 0.0000 C.ar 1 <1> 0.0000 10 C 2.9060 -1.2100 0.0000 C.ar 1 <1> 0.0000 11 C 2.0000 -0.6960 0.0000 C.ar 1 <1> 0.0000 12 C 2.0000 0.3450 0.0000 C.ar 1 <1> 0.0000 13 C 2.9060 0.8590 0.0000 C.ar 1 <1> 0.0000 14 O 2.9180 1.8590 0.0000 O.3 1 <1> 0.0000 15 C 3.8000 0.3250 0.0000 C.ar 1 <1> 0.0000 16 C 4.6660 0.8250 0.0000 C.2 1 <1> 0.0000 17 O 4.6660 1.8250 0.0000 O.2 1 <1> 0.0000 18 O 4.6660 -2.1750 0.0000 O.2 1 <1> 0.0000 19 C 5.5320 0.3250 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 19 ar 4 3 4 ar 5 4 5 1 6 4 6 ar 7 6 7 ar 8 7 8 1 9 7 19 ar 10 8 9 1 11 8 18 2 12 9 10 ar 13 9 15 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 1 18 13 15 ar 19 15 16 1 20 16 17 2 21 16 19 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Cyclo(phenylalanyl-phenylalanyl) 22 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 1.0000 0.0000 O.2 1 <1> 0.0000 2 C 3.7320 0.5000 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 -0.5000 0.0000 C.3 1 <1> 0.0000 4 C 2.8660 -1.0000 0.0000 C.3 1 <1> 0.0000 5 C 2.8660 -2.0000 0.0000 C.ar 1 <1> 0.0000 6 C 3.7320 -2.5000 0.0000 C.ar 1 <1> 0.0000 7 C 3.7320 -3.5000 0.0000 C.ar 1 <1> 0.0000 8 C 2.8660 -4.0000 0.0000 C.ar 1 <1> 0.0000 9 C 2.0000 -3.5000 0.0000 C.ar 1 <1> 0.0000 10 C 2.0000 -2.5000 0.0000 C.ar 1 <1> 0.0000 11 N 4.5980 -1.0000 0.0000 N.am 1 <1> 0.0000 12 C 5.4640 -0.5000 0.0000 C.2 1 <1> 0.0000 13 C 5.4640 0.5000 0.0000 C.3 1 <1> 0.0000 14 C 6.3300 1.0000 0.0000 C.3 1 <1> 0.0000 15 C 6.3300 2.0000 0.0000 C.ar 1 <1> 0.0000 16 C 5.4640 2.5000 0.0000 C.ar 1 <1> 0.0000 17 C 5.4640 3.5000 0.0000 C.ar 1 <1> 0.0000 18 C 6.3300 4.0000 0.0000 C.ar 1 <1> 0.0000 19 C 7.1960 3.5000 0.0000 C.ar 1 <1> 0.0000 20 C 7.1960 2.5000 0.0000 C.ar 1 <1> 0.0000 21 O 6.3300 -1.0000 0.0000 O.2 1 <1> 0.0000 22 N 4.5980 1.0000 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 22 am 4 3 4 1 5 3 11 1 6 4 5 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 am 14 12 13 1 15 12 21 2 16 13 14 1 17 13 22 1 18 14 15 1 19 15 16 ar 20 15 20 ar 21 16 17 ar 22 17 18 ar 23 18 19 ar 24 19 20 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Diazaquinomycin A 26 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.5300 1.2280 0.0000 O.2 1 <1> 0.0000 2 C 5.5300 0.2280 0.0000 C.2 1 <1> 0.0000 3 C 4.6640 -0.2720 0.0000 C.2 1 <1> 0.0000 4 C 4.6640 -1.2720 0.0000 C.2 1 <1> 0.0000 5 C 5.5300 -1.7720 0.0000 C.2 1 <1> 0.0000 6 C 6.3960 -1.2720 0.0000 C.2 1 <1> 0.0000 7 N 7.2900 -1.8070 0.0000 N.am 1 <1> 0.0000 8 C 8.1960 -1.2930 0.0000 C.2 1 <1> 0.0000 9 C 8.1960 -0.2510 0.0000 C.2 1 <1> 0.0000 10 C 9.0600 0.2520 0.0000 C.3 1 <1> 0.0000 11 C 7.2900 0.2620 0.0000 C.2 1 <1> 0.0000 12 C 7.2780 1.2620 0.0000 C.3 1 <1> 0.0000 13 C 8.1390 1.7720 0.0000 C.3 1 <1> 0.0000 14 C 8.1270 2.7720 0.0000 C.3 1 <1> 0.0000 15 O 9.0600 -1.7960 0.0000 O.2 1 <1> 0.0000 16 O 5.5300 -2.7720 0.0000 O.2 1 <1> 0.0000 17 N 3.7700 -1.8070 0.0000 N.am 1 <1> 0.0000 18 C 2.8640 -1.2930 0.0000 C.2 1 <1> 0.0000 19 C 2.8640 -0.2510 0.0000 C.2 1 <1> 0.0000 20 C 2.0000 0.2520 0.0000 C.3 1 <1> 0.0000 21 O 2.0000 -1.7960 0.0000 O.2 1 <1> 0.0000 22 C 3.7700 0.2620 0.0000 C.2 1 <1> 0.0000 23 C 3.7820 1.2620 0.0000 C.3 1 <1> 0.0000 24 C 2.9220 1.7720 0.0000 C.3 1 <1> 0.0000 25 C 2.9330 2.7720 0.0000 C.3 1 <1> 0.0000 26 C 6.3960 -0.2720 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 26 1 4 3 4 2 5 3 22 1 6 4 5 1 7 4 17 1 8 5 6 1 9 5 16 2 10 6 7 1 11 6 26 2 12 7 8 am 13 8 9 1 14 8 15 2 15 9 10 1 16 9 11 2 17 11 12 1 18 11 26 1 19 12 13 1 20 13 14 1 21 17 18 am 22 18 19 1 23 18 21 2 24 19 20 1 25 19 22 2 26 22 23 1 27 23 24 1 28 24 25 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE ZINC04026203 19 20 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3300 -0.2500 0.0000 O.2 1 <1> 0.0000 2 C 5.4640 0.2500 0.0000 C.2 1 <1> 0.0000 3 C 5.4640 1.2500 0.0000 C.3 1 <1> 0.0000 4 C 6.3300 1.7500 0.0000 C.3 1 <1> 0.0000 5 C 6.3300 2.7500 0.0000 C.3 1 <1> 0.0000 6 C 5.4640 3.2500 0.0000 C.3 1 <1> 0.0000 7 C 7.1960 3.2500 0.0000 C.3 1 <1> 0.0000 8 N 4.5980 1.7500 0.0000 N.am 1 <1> 0.0000 9 C 3.7320 1.2500 0.0000 C.2 1 <1> 0.0000 10 C 3.7320 0.2500 0.0000 C.3 1 <1> 0.0000 11 C 2.8660 -0.2500 0.0000 C.3 1 <1> 0.0000 12 C 2.8660 -1.2500 0.0000 C.ar 1 <1> 0.0000 13 C 2.0000 -1.7500 0.0000 C.ar 1 <1> 0.0000 14 C 2.0000 -2.7500 0.0000 C.ar 1 <1> 0.0000 15 C 2.8660 -3.2500 0.0000 C.ar 1 <1> 0.0000 16 C 3.7320 -2.7500 0.0000 C.ar 1 <1> 0.0000 17 C 3.7320 -1.7500 0.0000 C.ar 1 <1> 0.0000 18 O 2.8660 1.7500 0.0000 O.2 1 <1> 0.0000 19 N 4.5980 -0.2500 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 19 am 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 5 7 1 9 8 9 am 10 9 10 1 11 9 18 2 12 10 11 1 13 10 19 1 14 11 12 1 15 12 13 ar 16 12 17 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Tryptophan-dehydrobutyrine diketopiperazine 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3250 -1.0710 0.0000 O.2 1 <1> 0.0000 2 C 6.6350 -0.1200 0.0000 C.2 1 <1> 0.0000 3 C 5.9670 0.6240 0.0000 C.3 1 <1> 0.0000 4 C 4.9890 0.4180 0.0000 C.3 1 <1> 0.0000 5 C 4.6780 -0.5330 0.0000 C.2 1 <1> 0.0000 6 C 5.2620 -1.3370 0.0000 C.2 1 <1> 0.0000 7 N 4.6780 -2.1420 0.0000 N.pl3 1 <1> 0.0000 8 C 3.7320 -1.8370 0.0000 C.ar 1 <1> 0.0000 9 C 2.8660 -2.3370 0.0000 C.ar 1 <1> 0.0000 10 C 2.0000 -1.8370 0.0000 C.ar 1 <1> 0.0000 11 C 2.0000 -0.8370 0.0000 C.ar 1 <1> 0.0000 12 C 2.8660 -0.3370 0.0000 C.ar 1 <1> 0.0000 13 C 3.7320 -0.8370 0.0000 C.ar 1 <1> 0.0000 14 N 6.2780 1.5750 0.0000 N.am 1 <1> 0.0000 15 C 5.6100 2.3190 0.0000 C.3 1 <1> 0.0000 16 C 7.2570 1.7810 0.0000 C.2 1 <1> 0.0000 17 C 7.9240 1.0370 0.0000 C.2 1 <1> 0.0000 18 C 8.9030 1.2430 0.0000 C.2 1 <1> 0.0000 19 C 9.5710 0.4980 0.0000 C.3 1 <1> 0.0000 20 O 7.5670 2.7310 0.0000 O.2 1 <1> 0.0000 21 N 7.6140 0.0860 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 21 am 4 3 4 1 5 3 14 1 6 4 5 1 7 5 6 2 8 5 13 1 9 6 7 1 10 7 8 1 11 8 9 ar 12 8 13 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 14 15 1 18 14 16 am 19 16 17 1 20 16 20 2 21 17 18 2 22 17 21 1 23 18 19 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Hexylmalonic acid 13 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3300 1.5000 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 2.0000 0.0000 C.2 1 <1> 0.0000 3 C 4.5980 1.5000 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 2.0000 0.0000 C.2 1 <1> 0.0000 5 O 3.7320 3.0000 0.0000 O.2 1 <1> 0.0000 6 O 2.8660 1.5000 0.0000 O.3 1 <1> 0.0000 7 C 4.5980 0.5000 0.0000 C.3 1 <1> 0.0000 8 C 3.7320 0.0000 0.0000 C.3 1 <1> 0.0000 9 C 3.7320 -1.0000 0.0000 C.3 1 <1> 0.0000 10 C 2.8660 -1.5000 0.0000 C.3 1 <1> 0.0000 11 C 2.8660 -2.5000 0.0000 C.3 1 <1> 0.0000 12 C 2.0000 -3.0000 0.0000 C.3 1 <1> 0.0000 13 O 5.4640 3.0000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 13 2 4 3 4 1 5 3 7 1 6 4 5 2 7 4 6 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 3-hydroxyquinoline-2-carboxylic acid 14 15 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 1.1550 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 0.6550 0.0000 C.ar 1 <1> 0.0000 3 C 3.7320 -0.3450 0.0000 C.ar 1 <1> 0.0000 4 C 2.8660 -0.8450 0.0000 C.2 1 <1> 0.0000 5 O 2.0000 -0.3450 0.0000 O.2 1 <1> 0.0000 6 O 2.8660 -1.8450 0.0000 O.3 1 <1> 0.0000 7 N 4.5980 -0.8450 0.0000 N.ar 1 <1> 0.0000 8 C 5.4640 -0.3450 0.0000 C.ar 1 <1> 0.0000 9 C 6.3580 -0.8800 0.0000 C.ar 1 <1> 0.0000 10 C 7.2640 -0.3660 0.0000 C.ar 1 <1> 0.0000 11 C 7.2640 0.6760 0.0000 C.ar 1 <1> 0.0000 12 C 6.3580 1.1900 0.0000 C.ar 1 <1> 0.0000 13 C 5.4640 0.6550 0.0000 C.ar 1 <1> 0.0000 14 C 4.5980 1.1550 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 14 ar 4 3 4 1 5 3 7 ar 6 4 5 2 7 4 6 1 8 7 8 ar 9 8 9 ar 10 8 13 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Indolemycin 19 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.7090 0.1180 0.0000 O.3 1 <1> 0.0000 2 C 7.5760 0.6160 0.0000 C.2 1 <1> 0.0000 3 N 8.4890 0.2080 0.0000 N.pl3 1 <1> 0.0000 4 C 9.2990 0.7940 0.0000 C.3 1 <1> 0.0000 5 N 7.3700 1.5940 0.0000 N.2 1 <1> 0.0000 6 C 6.3760 1.7010 0.0000 C.2 1 <1> 0.0000 7 O 5.8770 2.5680 0.0000 O.2 1 <1> 0.0000 8 C 5.9670 0.7880 0.0000 C.3 1 <1> 0.0000 9 C 4.9890 0.5820 0.0000 C.3 1 <1> 0.0000 10 C 4.3210 1.3260 0.0000 C.3 1 <1> 0.0000 11 C 4.6780 -0.3690 0.0000 C.2 1 <1> 0.0000 12 C 5.2620 -1.1740 0.0000 C.2 1 <1> 0.0000 13 N 4.6780 -1.9780 0.0000 N.pl3 1 <1> 0.0000 14 C 3.7320 -1.6740 0.0000 C.ar 1 <1> 0.0000 15 C 2.8660 -2.1740 0.0000 C.ar 1 <1> 0.0000 16 C 2.0000 -1.6740 0.0000 C.ar 1 <1> 0.0000 17 C 2.0000 -0.6740 0.0000 C.ar 1 <1> 0.0000 18 C 2.8660 -0.1740 0.0000 C.ar 1 <1> 0.0000 19 C 3.7320 -0.6740 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 2 5 2 5 3 4 1 6 5 6 1 7 6 7 2 8 6 8 1 9 8 9 1 10 9 10 1 11 9 11 1 12 11 12 2 13 11 19 1 14 12 13 1 15 13 14 1 16 14 15 ar 17 14 19 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE o-Acetamidobenzamide 13 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.4030 0.7500 0.0000 O.2 1 <1> 0.0000 2 C 3.4030 -0.2500 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 -0.7500 0.0000 C.ar 1 <1> 0.0000 4 C 4.2690 -1.7500 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 -2.2500 0.0000 C.ar 1 <1> 0.0000 6 C 6.0010 -1.7500 0.0000 C.ar 1 <1> 0.0000 7 C 6.0010 -0.7500 0.0000 C.ar 1 <1> 0.0000 8 C 5.1350 -0.2500 0.0000 C.ar 1 <1> 0.0000 9 N 5.1350 0.7500 0.0000 N.am 1 <1> 0.0000 10 C 6.0010 1.2500 0.0000 C.2 1 <1> 0.0000 11 C 6.0010 2.2500 0.0000 C.3 1 <1> 0.0000 12 O 6.8670 0.7500 0.0000 O.2 1 <1> 0.0000 13 N 2.5370 -0.7500 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 13 am 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 1 11 9 10 am 12 10 11 1 13 10 12 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Norcodeine 21 25 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.2310 -0.1370 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 0.7610 0.0000 C.ar 1 <1> 0.0000 3 C 2.8660 1.7120 0.0000 C.ar 1 <1> 0.0000 4 C 3.6900 2.1880 0.0000 C.ar 1 <1> 0.0000 5 C 4.5130 1.7120 0.0000 C.ar 1 <1> 0.0000 6 C 4.5130 0.7610 0.0000 C.ar 1 <1> 0.0000 7 C 5.3370 0.2860 0.0000 C.3 1 <1> 0.0000 8 C 5.3370 -0.6660 0.0000 C.3 1 <1> 0.0000 9 C 4.5130 -1.1410 0.0000 C.3 1 <1> 0.0000 10 C 4.5130 -2.0920 0.0000 C.2 1 <1> 0.0000 11 C 3.6900 -2.5680 0.0000 C.2 1 <1> 0.0000 12 C 2.8660 -2.0920 0.0000 C.3 1 <1> 0.0000 13 O 2.0000 -2.5920 0.0000 O.3 1 <1> 0.0000 14 C 3.6900 -0.6660 0.0000 C.3 1 <1> 0.0000 15 C 4.2390 0.0320 0.0000 C.3 1 <1> 0.0000 16 C 5.5920 0.0320 0.0000 C.3 1 <1> 0.0000 17 N 6.1610 -1.1410 0.0000 N.3 1 <1> 0.0000 18 O 2.0000 2.2120 0.0000 O.3 1 <1> 0.0000 19 C 2.0000 3.2120 0.0000 C.3 1 <1> 0.0000 20 C 3.6900 0.2860 0.0000 C.ar 1 <1> 0.0000 21 C 2.8660 -1.1410 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 21 1 3 2 3 ar 4 2 20 ar 5 3 4 ar 6 3 18 1 7 4 5 ar 8 5 6 ar 9 6 7 1 10 6 20 ar 11 7 8 1 12 8 9 1 13 8 17 1 14 9 10 1 15 9 14 1 16 10 11 2 17 11 12 1 18 12 13 1 19 12 21 1 20 14 15 1 21 14 20 1 22 14 21 1 23 15 16 1 24 16 17 1 25 18 19 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Acedoben 13 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.0000 -2.6900 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 -2.1900 0.0000 C.2 1 <1> 0.0000 3 C 2.8660 -1.1900 0.0000 C.ar 1 <1> 0.0000 4 C 2.0000 -0.6900 0.0000 C.ar 1 <1> 0.0000 5 C 2.0000 0.3100 0.0000 C.ar 1 <1> 0.0000 6 C 2.8660 0.8100 0.0000 C.ar 1 <1> 0.0000 7 C 3.7320 0.3100 0.0000 C.ar 1 <1> 0.0000 8 N 2.8660 1.8100 0.0000 N.am 1 <1> 0.0000 9 C 3.7320 2.3100 0.0000 C.2 1 <1> 0.0000 10 C 3.7320 3.3100 0.0000 C.3 1 <1> 0.0000 11 O 4.5980 1.8100 0.0000 O.2 1 <1> 0.0000 12 C 3.7320 -0.6900 0.0000 C.ar 1 <1> 0.0000 13 O 3.7320 -2.6900 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 13 2 4 3 4 ar 5 3 12 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 10 7 12 ar 11 8 9 am 12 9 10 1 13 9 11 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE AC1L35AK 17 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.5930 -3.5190 0.0000 O.3 1 <1> 0.0000 2 O 4.2270 -0.4810 0.0000 O.3 1 <1> 0.0000 3 O 2.5900 -2.9280 0.0000 O.3 1 <1> 0.0000 4 O 6.8530 -2.2590 0.0000 O.2 1 <1> 0.0000 5 C 5.0930 -1.9810 0.0000 C.3 1 <1> 0.0000 6 C 4.2840 -2.5680 0.0000 C.3 1 <1> 0.0000 7 C 5.0930 -0.9810 0.0000 C.3 1 <1> 0.0000 8 C 5.9590 -0.4810 0.0000 C.3 1 <1> 0.0000 9 C 4.5930 -3.5190 0.0000 C.3 1 <1> 0.0000 10 C 5.9590 0.5190 0.0000 C.3 1 <1> 0.0000 11 C 5.9020 -2.5680 0.0000 C.2 1 <1> 0.0000 12 C 3.3330 -2.2590 0.0000 C.3 1 <1> 0.0000 13 C 6.8250 1.0190 0.0000 C.3 1 <1> 0.0000 14 C 6.8250 2.0190 0.0000 C.3 1 <1> 0.0000 15 C 7.6910 2.5190 0.0000 C.3 1 <1> 0.0000 16 C 7.6910 3.5190 0.0000 C.3 1 <1> 0.0000 17 C 8.5570 2.0190 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 9 1 2 1 11 1 3 2 7 1 4 3 12 1 5 4 11 2 6 5 6 1 7 5 7 1 8 5 11 1 9 6 9 1 10 6 12 1 11 7 8 1 12 8 10 1 13 10 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 15 17 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Melanin 24 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.2880 -0.4970 0.0000 O.2 1 <1> 0.0000 2 O 2.0160 0.4970 0.0000 O.2 1 <1> 0.0000 3 O 7.3040 -2.5450 0.0000 O.2 1 <1> 0.0000 4 O 2.0000 2.5450 0.0000 O.2 1 <1> 0.0000 5 N 5.6560 2.1490 0.0000 N.pl3 1 <1> 0.0000 6 N 3.6480 -2.1490 0.0000 N.pl3 1 <1> 0.0000 7 C 4.6520 1.0000 0.0000 C.2 1 <1> 0.0000 8 C 4.6520 -1.0000 0.0000 C.2 1 <1> 0.0000 9 C 5.5180 0.5000 0.0000 C.2 1 <1> 0.0000 10 C 3.7860 -0.5000 0.0000 C.2 1 <1> 0.0000 11 C 5.5180 -0.5000 0.0000 C.2 1 <1> 0.0000 12 C 3.7860 0.5000 0.0000 C.2 1 <1> 0.0000 13 C 4.6680 2.0420 0.0000 C.2 1 <1> 0.0000 14 C 4.6360 -2.0420 0.0000 C.2 1 <1> 0.0000 15 C 6.1360 1.2780 0.0000 C.2 1 <1> 0.0000 16 C 3.1680 -1.2780 0.0000 C.2 1 <1> 0.0000 17 C 3.7700 2.5690 0.0000 C.2 1 <1> 0.0000 18 C 5.5340 -2.5690 0.0000 C.2 1 <1> 0.0000 19 C 6.4280 -1.0070 0.0000 C.2 1 <1> 0.0000 20 C 2.8760 1.0070 0.0000 C.2 1 <1> 0.0000 21 C 2.8680 2.0480 0.0000 C.2 1 <1> 0.0000 22 C 6.4360 -2.0480 0.0000 C.2 1 <1> 0.0000 23 C 3.7740 3.5690 0.0000 C.3 1 <1> 0.0000 24 C 5.5300 -3.5690 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 19 2 2 2 20 2 3 3 22 2 4 4 21 2 5 5 13 1 6 5 15 1 7 6 14 1 8 6 16 1 9 7 9 1 10 7 12 2 11 7 13 1 12 8 10 1 13 8 11 2 14 8 14 1 15 9 11 1 16 9 15 2 17 10 12 1 18 10 16 2 19 11 19 1 20 12 20 1 21 13 17 2 22 14 18 2 23 17 21 1 24 17 23 1 25 18 22 1 26 18 24 1 27 19 22 1 28 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 50900674 15 16 1 0 0 SMALL NO_CHARGES @ATOM 1 S 2.9230 0.2060 0.0000 S.3 1 <1> 0.0000 2 C 3.7320 -0.3820 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 -1.3820 0.0000 C.2 1 <1> 0.0000 4 C 4.5980 -1.8820 0.0000 C.2 1 <1> 0.0000 5 C 4.5980 -2.8820 0.0000 C.2 1 <1> 0.0000 6 C 3.7320 -3.3820 0.0000 C.2 1 <1> 0.0000 7 C 2.8660 -2.8820 0.0000 C.2 1 <1> 0.0000 8 C 2.8660 -1.8820 0.0000 C.2 1 <1> 0.0000 9 O 2.0000 -1.3820 0.0000 O.2 1 <1> 0.0000 10 N 4.5410 0.2060 0.0000 N.pl3 1 <1> 0.0000 11 C 4.2320 1.1570 0.0000 C.3 1 <1> 0.0000 12 C 4.8200 1.9660 0.0000 C.3 1 <1> 0.0000 13 O 4.4130 2.8800 0.0000 O.3 1 <1> 0.0000 14 C 3.2320 1.1570 0.0000 C.3 1 <1> 0.0000 15 C 2.6440 1.9660 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 14 1 3 2 3 2 4 2 10 1 5 3 4 1 6 3 8 1 7 4 5 2 8 5 6 1 9 6 7 2 10 7 8 1 11 8 9 2 12 10 11 1 13 11 12 1 14 11 14 1 15 12 13 1 16 14 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Virginiamycin butanolide D 16 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.5930 -3.5190 0.0000 O.3 1 <1> 0.0000 2 C 5.9020 -2.5680 0.0000 C.2 1 <1> 0.0000 3 C 5.0930 -1.9810 0.0000 C.3 1 <1> 0.0000 4 C 5.0930 -0.9810 0.0000 C.3 1 <1> 0.0000 5 C 5.9590 -0.4810 0.0000 C.3 1 <1> 0.0000 6 C 5.9590 0.5190 0.0000 C.3 1 <1> 0.0000 7 C 6.8250 1.0190 0.0000 C.3 1 <1> 0.0000 8 C 6.8250 2.0190 0.0000 C.3 1 <1> 0.0000 9 C 7.6910 2.5190 0.0000 C.3 1 <1> 0.0000 10 C 7.6910 3.5190 0.0000 C.3 1 <1> 0.0000 11 O 4.2270 -0.4810 0.0000 O.3 1 <1> 0.0000 12 C 4.2840 -2.5680 0.0000 C.3 1 <1> 0.0000 13 C 3.3330 -2.2590 0.0000 C.3 1 <1> 0.0000 14 O 2.5900 -2.9280 0.0000 O.3 1 <1> 0.0000 15 O 6.8530 -2.2590 0.0000 O.2 1 <1> 0.0000 16 C 4.5930 -3.5190 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 16 1 3 2 3 1 4 2 15 2 5 3 4 1 6 3 12 1 7 4 5 1 8 4 11 1 9 5 6 1 10 6 7 1 11 7 8 1 12 8 9 1 13 9 10 1 14 12 13 1 15 12 16 1 16 13 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Vanillic acid 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 -1.4050 0.0000 O.3 1 <1> 0.0000 2 C 2.0000 -0.9050 0.0000 C.3 1 <1> 0.0000 3 C 3.7320 -0.9050 0.0000 C.ar 1 <1> 0.0000 4 C 4.5980 -1.4050 0.0000 C.ar 1 <1> 0.0000 5 C 5.4640 -0.9050 0.0000 C.ar 1 <1> 0.0000 6 C 5.4640 0.0950 0.0000 C.ar 1 <1> 0.0000 7 C 4.5980 0.5950 0.0000 C.ar 1 <1> 0.0000 8 C 4.5980 1.5950 0.0000 C.2 1 <1> 0.0000 9 O 3.7320 2.0950 0.0000 O.2 1 <1> 0.0000 10 O 5.4640 2.0950 0.0000 O.3 1 <1> 0.0000 11 O 4.5980 -2.4050 0.0000 O.3 1 <1> 0.0000 12 C 3.7320 0.0950 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 ar 4 3 12 ar 5 4 5 ar 6 4 11 1 7 5 6 ar 8 6 7 ar 9 7 8 1 10 7 12 ar 11 8 9 2 12 8 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE isopentenyl-P 10 9 1 0 0 SMALL NO_CHARGES @ATOM 1 P 2.8660 0.0670 0.0000 P.3 1 <1> 0.0000 2 O 3.3660 -0.7990 0.0000 O.2 1 <1> 0.0000 3 O 2.3660 0.9330 0.0000 O.3 1 <1> 0.0000 4 O 2.0000 -0.4330 0.0000 O.3 1 <1> 0.0000 5 O 3.7320 0.5670 0.0000 O.3 1 <1> 0.0000 6 C 4.5980 0.0670 0.0000 C.3 1 <1> 0.0000 7 C 5.4640 0.5670 0.0000 C.3 1 <1> 0.0000 8 C 6.3300 0.0670 0.0000 C.2 1 <1> 0.0000 9 C 6.3300 -0.9330 0.0000 C.2 1 <1> 0.0000 10 C 7.1960 0.5670 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 2 9 8 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Virginiamycin butanolide A 16 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.5930 -3.0190 0.0000 O.3 1 <1> 0.0000 2 C 5.9020 -2.0680 0.0000 C.2 1 <1> 0.0000 3 C 5.0930 -1.4810 0.0000 C.3 1 <1> 0.0000 4 C 5.0930 -0.4810 0.0000 C.3 1 <1> 0.0000 5 C 5.9590 0.0190 0.0000 C.3 1 <1> 0.0000 6 C 5.9590 1.0190 0.0000 C.3 1 <1> 0.0000 7 C 6.8250 1.5190 0.0000 C.3 1 <1> 0.0000 8 C 6.8250 2.5190 0.0000 C.3 1 <1> 0.0000 9 C 5.9590 3.0190 0.0000 C.3 1 <1> 0.0000 10 C 7.6910 3.0190 0.0000 C.3 1 <1> 0.0000 11 O 4.2270 0.0190 0.0000 O.3 1 <1> 0.0000 12 C 4.2840 -2.0680 0.0000 C.3 1 <1> 0.0000 13 C 3.3330 -1.7590 0.0000 C.3 1 <1> 0.0000 14 O 2.5900 -2.4280 0.0000 O.3 1 <1> 0.0000 15 O 6.8530 -1.7590 0.0000 O.2 1 <1> 0.0000 16 C 4.5930 -3.0190 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 16 1 3 2 3 1 4 2 15 2 5 3 4 1 6 3 12 1 7 4 5 1 8 4 11 1 9 5 6 1 10 6 7 1 11 7 8 1 12 8 9 1 13 8 10 1 14 12 13 1 15 12 16 1 16 13 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Virginiamycin butanolide B 16 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.5930 -3.0190 0.0000 O.3 1 <1> 0.0000 2 C 5.9020 -2.0680 0.0000 C.2 1 <1> 0.0000 3 C 5.0930 -1.4810 0.0000 C.3 1 <1> 0.0000 4 C 5.0930 -0.4810 0.0000 C.3 1 <1> 0.0000 5 C 5.9590 0.0190 0.0000 C.3 1 <1> 0.0000 6 C 5.9590 1.0190 0.0000 C.3 1 <1> 0.0000 7 C 6.8250 1.5190 0.0000 C.3 1 <1> 0.0000 8 C 7.6910 1.0190 0.0000 C.3 1 <1> 0.0000 9 C 6.8250 2.5190 0.0000 C.3 1 <1> 0.0000 10 C 7.6910 3.0190 0.0000 C.3 1 <1> 0.0000 11 O 4.2270 0.0190 0.0000 O.3 1 <1> 0.0000 12 C 4.2840 -2.0680 0.0000 C.3 1 <1> 0.0000 13 C 3.3330 -1.7590 0.0000 C.3 1 <1> 0.0000 14 O 2.5900 -2.4280 0.0000 O.3 1 <1> 0.0000 15 O 6.8530 -1.7590 0.0000 O.2 1 <1> 0.0000 16 C 4.5930 -3.0190 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 16 1 3 2 3 1 4 2 15 2 5 3 4 1 6 3 12 1 7 4 5 1 8 4 11 1 9 5 6 1 10 6 7 1 11 7 8 1 12 7 9 1 13 9 10 1 14 12 13 1 15 12 16 1 16 13 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 50908671 14 15 1 0 0 SMALL NO_CHARGES @ATOM 1 S 2.9230 0.2060 0.0000 S.3 1 <1> 0.0000 2 C 3.7320 -0.3820 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 -1.3820 0.0000 C.2 1 <1> 0.0000 4 C 4.5980 -1.8820 0.0000 C.2 1 <1> 0.0000 5 C 4.5980 -2.8820 0.0000 C.2 1 <1> 0.0000 6 C 3.7320 -3.3820 0.0000 C.2 1 <1> 0.0000 7 C 2.8660 -2.8820 0.0000 C.2 1 <1> 0.0000 8 C 2.8660 -1.8820 0.0000 C.2 1 <1> 0.0000 9 O 2.0000 -1.3820 0.0000 O.2 1 <1> 0.0000 10 N 4.5410 0.2060 0.0000 N.pl3 1 <1> 0.0000 11 C 4.2320 1.1570 0.0000 C.3 1 <1> 0.0000 12 C 4.8200 1.9660 0.0000 C.3 1 <1> 0.0000 13 O 4.4130 2.8800 0.0000 O.3 1 <1> 0.0000 14 C 3.2320 1.1570 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 14 1 3 2 3 2 4 2 10 1 5 3 4 1 6 3 8 1 7 4 5 2 8 5 6 1 9 6 7 2 10 7 8 1 11 8 9 2 12 10 11 1 13 11 12 1 14 11 14 1 15 12 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE L-methionine 9 8 1 0 0 SMALL NO_CHARGES @ATOM 1 S 2.8660 -1.7500 0.0000 S.3 1 <1> 0.0000 2 C 2.0000 -2.2500 0.0000 C.3 1 <1> 0.0000 3 C 2.8660 -0.7500 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 -0.2500 0.0000 C.3 1 <1> 0.0000 5 C 3.7320 0.7500 0.0000 C.3 1 <1> 0.0000 6 C 4.5980 1.2500 0.0000 C.2 1 <1> 0.0000 7 O 4.5980 2.2500 0.0000 O.2 1 <1> 0.0000 8 O 5.4640 0.7500 0.0000 O.3 1 <1> 0.0000 9 N 2.8660 1.2500 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 5 9 1 7 6 7 2 8 6 8 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Virginiamycin butanolide C 15 15 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.5930 -3.0190 0.0000 O.3 1 <1> 0.0000 2 C 5.9020 -2.0680 0.0000 C.2 1 <1> 0.0000 3 C 5.0930 -1.4810 0.0000 C.3 1 <1> 0.0000 4 C 5.0930 -0.4810 0.0000 C.3 1 <1> 0.0000 5 C 5.9590 0.0190 0.0000 C.3 1 <1> 0.0000 6 C 5.9590 1.0190 0.0000 C.3 1 <1> 0.0000 7 C 6.8250 1.5190 0.0000 C.3 1 <1> 0.0000 8 C 6.8250 2.5190 0.0000 C.3 1 <1> 0.0000 9 C 7.6910 3.0190 0.0000 C.3 1 <1> 0.0000 10 O 4.2270 0.0190 0.0000 O.3 1 <1> 0.0000 11 C 4.2840 -2.0680 0.0000 C.3 1 <1> 0.0000 12 C 3.3330 -1.7590 0.0000 C.3 1 <1> 0.0000 13 O 2.5900 -2.4280 0.0000 O.3 1 <1> 0.0000 14 O 6.8530 -1.7590 0.0000 O.2 1 <1> 0.0000 15 C 4.5930 -3.0190 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 15 1 3 2 3 1 4 2 14 2 5 3 4 1 6 3 11 1 7 4 5 1 8 4 10 1 9 5 6 1 10 6 7 1 11 7 8 1 12 8 9 1 13 11 12 1 14 11 15 1 15 12 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Cyclo(Leu-Ala) 13 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 1.4400 0.0000 O.2 1 <1> 0.0000 2 C 3.7320 0.9400 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 -0.0600 0.0000 C.3 1 <1> 0.0000 4 C 2.8660 -0.5600 0.0000 C.3 1 <1> 0.0000 5 C 2.8660 -1.5600 0.0000 C.3 1 <1> 0.0000 6 C 3.7320 -2.0600 0.0000 C.3 1 <1> 0.0000 7 C 2.0000 -2.0600 0.0000 C.3 1 <1> 0.0000 8 N 4.5980 -0.5600 0.0000 N.am 1 <1> 0.0000 9 C 5.4640 -0.0600 0.0000 C.2 1 <1> 0.0000 10 C 5.4640 0.9400 0.0000 C.3 1 <1> 0.0000 11 C 6.3300 1.4400 0.0000 C.3 1 <1> 0.0000 12 O 6.3300 -0.5600 0.0000 O.2 1 <1> 0.0000 13 N 4.5980 1.4400 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 13 am 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 5 7 1 9 8 9 am 10 9 10 1 11 9 12 2 12 10 11 1 13 10 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Testacid 13 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 -3.1550 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 -2.1550 0.0000 C.ar 1 <1> 0.0000 3 C 3.7320 -1.6550 0.0000 C.ar 1 <1> 0.0000 4 C 3.7320 -0.6550 0.0000 C.ar 1 <1> 0.0000 5 C 2.8660 -0.1550 0.0000 C.ar 1 <1> 0.0000 6 C 2.0000 -0.6550 0.0000 C.ar 1 <1> 0.0000 7 C 2.8660 0.8450 0.0000 C.3 1 <1> 0.0000 8 C 3.7320 1.3450 0.0000 C.2 1 <1> 0.0000 9 C 3.7320 2.3450 0.0000 C.2 1 <1> 0.0000 10 O 2.8660 2.8450 0.0000 O.2 1 <1> 0.0000 11 O 4.5980 2.8450 0.0000 O.3 1 <1> 0.0000 12 O 4.5980 0.8450 0.0000 O.2 1 <1> 0.0000 13 C 2.0000 -1.6550 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 13 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 13 ar 9 7 8 1 10 8 9 1 11 8 12 2 12 9 10 2 13 9 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE S-Methyl-L-cysteine 8 7 1 0 0 SMALL NO_CHARGES @ATOM 1 S 2.5370 -1.0000 0.0000 S.3 1 <1> 0.0000 2 C 2.5370 -2.0000 0.0000 C.3 1 <1> 0.0000 3 C 3.4030 -0.5000 0.0000 C.3 1 <1> 0.0000 4 C 3.4030 0.5000 0.0000 C.3 1 <1> 0.0000 5 C 4.2690 1.0000 0.0000 C.2 1 <1> 0.0000 6 O 4.2690 2.0000 0.0000 O.2 1 <1> 0.0000 7 O 5.1350 0.5000 0.0000 O.3 1 <1> 0.0000 8 N 2.5370 1.0000 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 1 5 4 8 1 6 5 6 2 7 5 7 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Furanomycin 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7600 -0.4060 0.0000 O.3 1 <1> 0.0000 2 C 2.9510 0.1820 0.0000 C.3 1 <1> 0.0000 3 C 2.0000 -0.1270 0.0000 C.3 1 <1> 0.0000 4 C 3.2600 1.1330 0.0000 C.2 1 <1> 0.0000 5 C 4.2600 1.1330 0.0000 C.2 1 <1> 0.0000 6 C 4.5690 0.1820 0.0000 C.3 1 <1> 0.0000 7 C 5.5200 -0.1270 0.0000 C.3 1 <1> 0.0000 8 C 6.2630 0.5420 0.0000 C.2 1 <1> 0.0000 9 O 6.0550 1.5200 0.0000 O.2 1 <1> 0.0000 10 O 7.2140 0.2330 0.0000 O.3 1 <1> 0.0000 11 N 5.7280 -1.1050 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 4 1 5 4 5 2 6 5 6 1 7 6 7 1 8 7 8 1 9 7 11 1 10 8 9 2 11 8 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE FOSFOMYCIN 8 8 1 0 0 SMALL NO_CHARGES @ATOM 1 P 4.3660 0.0280 0.0000 P.3 1 <1> 0.0000 2 C 3.3660 0.0280 0.0000 C.3 1 <1> 0.0000 3 C 2.5000 -0.4720 0.0000 C.3 1 <1> 0.0000 4 C 2.0000 -1.3380 0.0000 C.3 1 <1> 0.0000 5 O 2.5000 0.5280 0.0000 O.3 1 <1> 0.0000 6 O 4.3660 -0.9720 0.0000 O.2 1 <1> 0.0000 7 O 4.3660 1.0280 0.0000 O.3 1 <1> 0.0000 8 O 5.3660 0.0280 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 1 8 1 5 2 3 1 6 2 5 1 7 3 4 1 8 3 5 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NSC614616 10 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.0000 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -0.5000 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 1.0000 0.0000 C.3 1 <1> 0.0000 5 C 5.1350 1.5000 0.0000 C.3 1 <1> 0.0000 6 N 6.0010 1.0000 0.0000 N.2 1 <1> 0.0000 7 C 6.0010 0.0000 0.0000 C.2 1 <1> 0.0000 8 C 6.8670 -0.5000 0.0000 C.3 1 <1> 0.0000 9 N 5.1350 -0.5000 0.0000 N.pl3 1 <1> 0.0000 10 O 3.4030 -1.5000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 10 2 4 3 4 1 5 3 9 1 6 4 5 1 7 5 6 1 8 6 7 2 9 7 8 1 10 7 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE musacin f 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 6 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 9 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 11 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 12 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 4 12 1 6 5 6 1 7 5 10 1 8 6 7 1 9 7 8 1 10 7 9 2 11 8 10 1 12 10 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Oxetin 8 8 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.3060 1.3360 0.0000 O.3 1 <1> 0.0000 2 C 3.3060 1.3360 0.0000 C.3 1 <1> 0.0000 3 C 3.3060 0.3360 0.0000 C.3 1 <1> 0.0000 4 N 2.5990 -0.3710 0.0000 N.3 1 <1> 0.0000 5 C 4.3060 0.3360 0.0000 C.3 1 <1> 0.0000 6 C 5.0130 -0.3710 0.0000 C.2 1 <1> 0.0000 7 O 4.7540 -1.3360 0.0000 O.2 1 <1> 0.0000 8 O 5.9790 -0.1120 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 3 5 1 6 5 6 1 7 6 7 2 8 6 8 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE D-cycloserine 7 7 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5690 0.5590 0.0000 O.3 1 <1> 0.0000 2 C 4.2600 -0.3920 0.0000 C.3 1 <1> 0.0000 3 C 3.2600 -0.3920 0.0000 C.3 1 <1> 0.0000 4 C 2.9510 0.5590 0.0000 C.2 1 <1> 0.0000 5 O 2.0000 0.8680 0.0000 O.2 1 <1> 0.0000 6 N 2.6720 -1.2010 0.0000 N.3 1 <1> 0.0000 7 N 3.7600 1.1470 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 3 6 1 6 4 5 2 7 4 7 am @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE phosphonoacetaldehyde 7 6 1 0 0 SMALL NO_CHARGES @ATOM 1 P 3.4030 -0.2680 0.0000 P.3 1 <1> 0.0000 2 C 4.2690 0.2320 0.0000 C.3 1 <1> 0.0000 3 C 5.1350 -0.2680 0.0000 C.2 1 <1> 0.0000 4 O 6.0010 0.2320 0.0000 O.2 1 <1> 0.0000 5 O 3.9030 -1.1340 0.0000 O.2 1 <1> 0.0000 6 O 2.9030 0.5980 0.0000 O.3 1 <1> 0.0000 7 O 2.5370 -0.7680 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 5 2 3 1 6 1 4 1 7 1 5 2 3 1 6 3 4 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Lenamycin 8 7 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0010 -1.7500 0.0000 O.2 1 <1> 0.0000 2 C 6.0010 -0.7500 0.0000 C.2 1 <1> 0.0000 3 C 5.1350 -0.2500 0.0000 C.1 1 <1> 0.0000 4 C 4.2690 0.2500 0.0000 C.1 1 <1> 0.0000 5 C 3.4030 0.7500 0.0000 C.2 1 <1> 0.0000 6 N 2.5370 0.2500 0.0000 N.am 1 <1> 0.0000 7 O 3.4030 1.7500 0.0000 O.2 1 <1> 0.0000 8 N 6.8670 -0.2500 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 8 am 4 3 4 3 5 4 5 1 6 5 6 am 7 5 7 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Oleandrose 11 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 1.1550 0.0000 O.3 1 <1> 0.0000 2 C 6.0010 1.6550 0.0000 C.3 1 <1> 0.0000 3 C 5.1350 0.1550 0.0000 C.3 1 <1> 0.0000 4 C 6.0010 -0.3450 0.0000 C.3 1 <1> 0.0000 5 C 6.8670 0.1550 0.0000 C.2 1 <1> 0.0000 6 O 7.7330 -0.3450 0.0000 O.2 1 <1> 0.0000 7 C 4.2690 -0.3450 0.0000 C.3 1 <1> 0.0000 8 C 3.4030 0.1550 0.0000 C.3 1 <1> 0.0000 9 C 3.4030 1.1550 0.0000 C.3 1 <1> 0.0000 10 O 2.5370 -0.3450 0.0000 O.3 1 <1> 0.0000 11 O 4.2690 -1.3450 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 7 1 5 4 5 1 6 5 6 2 7 7 8 1 8 7 11 1 9 8 9 1 10 8 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE MM 14201 10 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0020 0.1550 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 0.6550 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 1.1550 0.0000 C.2 1 <1> 0.0000 4 C 3.4030 0.6550 0.0000 C.2 1 <1> 0.0000 5 C 3.4030 -0.3450 0.0000 C.2 1 <1> 0.0000 6 C 4.2690 -0.8450 0.0000 C.3 1 <1> 0.0000 7 O 4.2690 -1.8450 0.0000 O.3 1 <1> 0.0000 8 N 2.5370 1.1550 0.0000 N.pl3 1 <1> 0.0000 9 O 4.2690 2.1550 0.0000 O.2 1 <1> 0.0000 10 C 5.1350 -0.3450 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 10 1 5 3 4 1 6 3 9 2 7 4 5 2 8 4 8 1 9 5 6 1 10 6 7 1 11 6 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE oxalic acid 6 5 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.2500 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -0.2500 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 0.2500 0.0000 C.2 1 <1> 0.0000 4 O 4.2690 1.2500 0.0000 O.2 1 <1> 0.0000 5 O 5.1350 -0.2500 0.0000 O.3 1 <1> 0.0000 6 O 3.4030 -1.2500 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 6 2 4 3 4 2 5 3 5 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 3-Hydroxypyruvic acid 7 6 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 -0.2500 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 0.2500 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 -0.2500 0.0000 C.2 1 <1> 0.0000 4 C 5.1350 0.2500 0.0000 C.2 1 <1> 0.0000 5 O 5.1350 1.2500 0.0000 O.2 1 <1> 0.0000 6 O 6.0010 -0.2500 0.0000 O.3 1 <1> 0.0000 7 O 4.2690 -1.2500 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 7 2 5 4 5 2 6 4 6 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NSC127076 9 8 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 -0.9050 0.0000 O.3 1 <1> 0.0000 2 C 4.2690 0.0950 0.0000 C.3 1 <1> 0.0000 3 C 3.4030 0.5950 0.0000 C.3 1 <1> 0.0000 4 O 2.5370 0.0950 0.0000 O.3 1 <1> 0.0000 5 C 5.1350 0.5950 0.0000 C.3 1 <1> 0.0000 6 C 6.0010 0.0950 0.0000 C.2 1 <1> 0.0000 7 C 6.8670 0.5950 0.0000 C.2 1 <1> 0.0000 8 O 7.7330 0.0950 0.0000 O.2 1 <1> 0.0000 9 O 6.0010 -0.9050 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 3 4 1 5 5 6 1 6 6 7 1 7 6 9 2 8 7 8 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic G2201-C 10 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.1720 0.4660 0.0000 O.3 1 <1> 0.0000 2 C 3.7600 -0.3430 0.0000 C.3 1 <1> 0.0000 3 C 4.5690 -0.9300 0.0000 C.2 1 <1> 0.0000 4 C 4.2600 -1.8820 0.0000 C.2 1 <1> 0.0000 5 C 3.2600 -1.8820 0.0000 C.2 1 <1> 0.0000 6 O 5.5200 -0.6210 0.0000 O.2 1 <1> 0.0000 7 C 2.9510 -0.9300 0.0000 C.2 1 <1> 0.0000 8 O 2.0000 -0.6210 0.0000 O.2 1 <1> 0.0000 9 C 4.3480 0.4660 0.0000 C.3 1 <1> 0.0000 10 O 3.9410 1.3800 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 2 9 1 5 3 4 1 6 3 6 2 7 4 5 2 8 5 7 1 9 7 8 2 10 9 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE daidzein 19 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.8670 1.7330 0.0000 O.3 1 <1> 0.0000 2 C 6.0010 1.2330 0.0000 C.2 1 <1> 0.0000 3 C 6.0010 0.2330 0.0000 C.2 1 <1> 0.0000 4 C 5.1350 -0.2670 0.0000 C.ar 1 <1> 0.0000 5 C 4.2690 0.2330 0.0000 C.ar 1 <1> 0.0000 6 C 3.4030 -0.2670 0.0000 C.ar 1 <1> 0.0000 7 C 3.4030 -1.2670 0.0000 C.ar 1 <1> 0.0000 8 C 4.2690 -1.7670 0.0000 C.ar 1 <1> 0.0000 9 O 2.5370 -1.7670 0.0000 O.3 1 <1> 0.0000 10 C 5.1350 -1.2670 0.0000 C.ar 1 <1> 0.0000 11 C 6.8670 -0.2670 0.0000 C.2 1 <1> 0.0000 12 C 7.7330 0.2330 0.0000 C.ar 1 <1> 0.0000 13 C 8.6270 -0.3020 0.0000 C.ar 1 <1> 0.0000 14 C 9.5330 0.2120 0.0000 C.ar 1 <1> 0.0000 15 C 9.5330 1.2540 0.0000 C.ar 1 <1> 0.0000 16 C 8.6270 1.7670 0.0000 C.ar 1 <1> 0.0000 17 O 10.3970 1.7570 0.0000 O.3 1 <1> 0.0000 18 O 6.8670 -1.2670 0.0000 O.2 1 <1> 0.0000 19 C 7.7330 1.2330 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 19 1 3 2 3 2 4 3 4 1 5 3 11 1 6 4 5 ar 7 4 10 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 7 9 1 12 8 10 ar 13 11 12 1 14 11 18 2 15 12 13 ar 16 12 19 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 17 1 21 16 19 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE chrysin 19 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 0.9250 0.0000 O.3 1 <1> 0.0000 2 C 4.5980 0.4250 0.0000 C.2 1 <1> 0.0000 3 C 4.5980 -0.5750 0.0000 C.2 1 <1> 0.0000 4 C 5.4640 -1.0750 0.0000 C.2 1 <1> 0.0000 5 C 6.3300 -0.5750 0.0000 C.ar 1 <1> 0.0000 6 C 7.2240 -1.1090 0.0000 C.ar 1 <1> 0.0000 7 C 8.1300 -0.5950 0.0000 C.ar 1 <1> 0.0000 8 C 8.1300 0.4460 0.0000 C.ar 1 <1> 0.0000 9 C 7.2240 0.9600 0.0000 C.ar 1 <1> 0.0000 10 O 8.9940 0.9500 0.0000 O.3 1 <1> 0.0000 11 O 7.2120 -2.1090 0.0000 O.3 1 <1> 0.0000 12 O 5.4640 -2.0750 0.0000 O.2 1 <1> 0.0000 13 C 3.7320 0.9250 0.0000 C.ar 1 <1> 0.0000 14 C 3.7320 1.9250 0.0000 C.ar 1 <1> 0.0000 15 C 2.8660 2.4250 0.0000 C.ar 1 <1> 0.0000 16 C 2.0000 1.9250 0.0000 C.ar 1 <1> 0.0000 17 C 2.0000 0.9250 0.0000 C.ar 1 <1> 0.0000 18 C 2.8660 0.4250 0.0000 C.ar 1 <1> 0.0000 19 C 6.3300 0.4250 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 19 1 3 2 3 2 4 2 13 1 5 3 4 1 6 4 5 1 7 4 12 2 8 5 6 ar 9 5 19 ar 10 6 7 ar 11 6 11 1 12 7 8 ar 13 8 9 ar 14 8 10 1 15 9 19 ar 16 13 14 ar 17 13 18 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE TA 3037A 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5980 2.4830 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 1.9830 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 0.9830 0.0000 C.2 1 <1> 0.0000 4 C 2.8660 0.4830 0.0000 C.2 1 <1> 0.0000 5 C 2.8660 -0.5170 0.0000 C.ar 1 <1> 0.0000 6 C 3.7320 -1.0170 0.0000 C.ar 1 <1> 0.0000 7 C 3.7320 -2.0170 0.0000 C.ar 1 <1> 0.0000 8 C 2.8660 -2.5170 0.0000 C.ar 1 <1> 0.0000 9 C 2.0000 -2.0170 0.0000 C.ar 1 <1> 0.0000 10 C 2.0000 -1.0170 0.0000 C.ar 1 <1> 0.0000 11 N 4.5980 0.4830 0.0000 N.pl3 1 <1> 0.0000 12 C 5.4640 0.9830 0.0000 C.ar 1 <1> 0.0000 13 C 6.3580 0.4480 0.0000 C.ar 1 <1> 0.0000 14 C 6.3460 -0.5520 0.0000 C.2 1 <1> 0.0000 15 O 5.4750 -1.0420 0.0000 O.2 1 <1> 0.0000 16 O 7.2070 -1.0620 0.0000 O.3 1 <1> 0.0000 17 C 7.2640 0.9620 0.0000 C.ar 1 <1> 0.0000 18 C 7.2640 2.0030 0.0000 C.ar 1 <1> 0.0000 19 C 6.3580 2.5170 0.0000 C.ar 1 <1> 0.0000 20 O 2.8660 2.4830 0.0000 O.2 1 <1> 0.0000 21 C 5.4640 1.9830 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 21 1 3 2 3 1 4 2 20 2 5 3 4 2 6 3 11 1 7 4 5 1 8 5 6 ar 9 5 10 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 11 12 1 15 12 13 ar 16 12 21 ar 17 13 14 1 18 13 17 ar 19 14 15 2 20 14 16 1 21 17 18 ar 22 18 19 ar 23 19 21 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Benadrostin 13 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7320 -0.8250 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 -0.3250 0.0000 C.2 1 <1> 0.0000 3 N 2.8660 0.6750 0.0000 N.am 1 <1> 0.0000 4 C 3.7320 1.1750 0.0000 C.2 1 <1> 0.0000 5 C 4.5980 0.6750 0.0000 C.ar 1 <1> 0.0000 6 C 5.4920 1.2100 0.0000 C.ar 1 <1> 0.0000 7 C 6.3980 0.6960 0.0000 C.ar 1 <1> 0.0000 8 C 6.3980 -0.3450 0.0000 C.ar 1 <1> 0.0000 9 C 5.4920 -0.8590 0.0000 C.ar 1 <1> 0.0000 10 O 5.4800 -1.8590 0.0000 O.3 1 <1> 0.0000 11 O 3.7320 2.1750 0.0000 O.2 1 <1> 0.0000 12 O 2.0000 -0.8250 0.0000 O.2 1 <1> 0.0000 13 C 4.5980 -0.3250 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 13 1 3 2 3 am 4 2 12 2 5 3 4 am 6 4 5 1 7 4 11 2 8 5 6 ar 9 5 13 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 1 14 9 13 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 1-Deoxychloramphenicol 19 19 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 5.4640 4.0000 0.0000 Cl 1 <1> 0.0000 2 C 4.5980 3.5000 0.0000 C.3 1 <1> 0.0000 3 C 4.5980 2.5000 0.0000 C.2 1 <1> 0.0000 4 N 3.7320 2.0000 0.0000 N.am 1 <1> 0.0000 5 C 3.7320 1.0000 0.0000 C.3 1 <1> 0.0000 6 C 4.5980 0.5000 0.0000 C.3 1 <1> 0.0000 7 O 5.4640 1.0000 0.0000 O.3 1 <1> 0.0000 8 C 2.8660 0.5000 0.0000 C.3 1 <1> 0.0000 9 C 2.8660 -0.5000 0.0000 C.ar 1 <1> 0.0000 10 C 2.0000 -1.0000 0.0000 C.ar 1 <1> 0.0000 11 C 2.0000 -2.0000 0.0000 C.ar 1 <1> 0.0000 12 C 2.8660 -2.5000 0.0000 C.ar 1 <1> 0.0000 13 C 3.7320 -2.0000 0.0000 C.ar 1 <1> 0.0000 14 N 2.8660 -3.5000 0.0000 N.pl3 1 <1> 0.0000 15 O 3.7320 -4.0000 0.0000 O.2 1 <1> 0.0000 16 O 2.0000 -4.0000 0.0000 O.2 1 <1> 0.0000 17 C 3.7320 -1.0000 0.0000 C.ar 1 <1> 0.0000 18 O 5.4640 2.0000 0.0000 O.2 1 <1> 0.0000 19 CL 3.7320 4.0000 0.0000 Cl 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 19 1 4 3 4 am 5 3 18 2 6 4 5 1 7 5 6 1 8 5 8 1 9 6 7 1 10 8 9 1 11 9 10 ar 12 9 17 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 12 14 1 17 13 17 ar 18 14 15 2 19 14 16 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 5-Nitroanthranilic acid 13 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 1.9400 0.0000 O.3 1 <1> 0.0000 2 C 4.2690 1.4400 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 0.4400 0.0000 C.ar 1 <1> 0.0000 4 C 5.1350 -0.0600 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 -1.0600 0.0000 C.ar 1 <1> 0.0000 6 C 4.2690 -1.5600 0.0000 C.ar 1 <1> 0.0000 7 C 3.4030 -1.0600 0.0000 C.ar 1 <1> 0.0000 8 N 6.0010 -1.5600 0.0000 N.pl3 1 <1> 0.0000 9 O 6.8670 -1.0600 0.0000 O.2 1 <1> 0.0000 10 O 6.0010 -2.5600 0.0000 O.2 1 <1> 0.0000 11 C 3.4030 -0.0600 0.0000 C.ar 1 <1> 0.0000 12 N 2.5370 0.4400 0.0000 N.pl3 1 <1> 0.0000 13 O 3.4030 1.9400 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 13 2 4 3 4 ar 5 3 11 ar 6 4 5 ar 7 5 6 ar 8 5 8 1 9 6 7 ar 10 7 11 ar 11 8 9 2 12 8 10 2 13 11 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE N-Nitroglycine 8 7 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3300 0.2500 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 -0.2500 0.0000 C.2 1 <1> 0.0000 3 C 4.5980 0.2500 0.0000 C.3 1 <1> 0.0000 4 N 3.7320 -0.2500 0.0000 N.pl3 1 <1> 0.0000 5 N 2.8660 0.2500 0.0000 N.pl3 1 <1> 0.0000 6 O 2.8660 1.2500 0.0000 O.2 1 <1> 0.0000 7 O 2.0000 -0.2500 0.0000 O.2 1 <1> 0.0000 8 O 5.4640 -1.2500 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 8 2 4 3 4 1 5 4 5 1 6 5 6 2 7 5 7 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Terbium oxide selenite 4 3 1 0 0 SMALL NO_CHARGES @ATOM 1 SE 2.7070 -0.5000 0.0000 Se 1 <1> 0.0000 2 O 2.0000 -1.2070 0.0000 O.2 1 <1> 0.0000 3 O 2.7070 0.5000 0.0000 O.3 1 <1> 0.0000 4 O 3.7070 -0.5000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Terferol 22 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0010 1.0000 0.0000 O.3 1 <1> 0.0000 2 C 6.8670 0.5000 0.0000 C.3 1 <1> 0.0000 3 C 5.1350 0.5000 0.0000 C.ar 1 <1> 0.0000 4 C 5.1350 -0.5000 0.0000 C.ar 1 <1> 0.0000 5 C 4.2690 -1.0000 0.0000 C.ar 1 <1> 0.0000 6 C 4.2690 -2.0000 0.0000 C.ar 1 <1> 0.0000 7 C 3.4030 -2.5000 0.0000 C.ar 1 <1> 0.0000 8 C 3.4030 -3.5000 0.0000 C.ar 1 <1> 0.0000 9 C 4.2690 -4.0000 0.0000 C.ar 1 <1> 0.0000 10 C 5.1350 -3.5000 0.0000 C.ar 1 <1> 0.0000 11 C 5.1350 -2.5000 0.0000 C.ar 1 <1> 0.0000 12 C 3.4030 -0.5000 0.0000 C.ar 1 <1> 0.0000 13 C 3.4030 0.5000 0.0000 C.ar 1 <1> 0.0000 14 O 2.5370 1.0000 0.0000 O.3 1 <1> 0.0000 15 O 2.5370 -1.0000 0.0000 O.3 1 <1> 0.0000 16 C 4.2690 1.0000 0.0000 C.ar 1 <1> 0.0000 17 C 4.2690 2.0000 0.0000 C.ar 1 <1> 0.0000 18 C 5.1350 2.5000 0.0000 C.ar 1 <1> 0.0000 19 C 5.1350 3.5000 0.0000 C.ar 1 <1> 0.0000 20 C 4.2690 4.0000 0.0000 C.ar 1 <1> 0.0000 21 C 3.4030 3.5000 0.0000 C.ar 1 <1> 0.0000 22 C 3.4030 2.5000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 ar 4 3 16 ar 5 4 5 ar 6 5 6 1 7 5 12 ar 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 12 13 ar 15 12 15 1 16 13 14 1 17 13 16 ar 18 16 17 1 19 17 18 ar 20 17 22 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE BE 18591 26 27 1 0 0 SMALL NO_CHARGES @ATOM 1 O 9.8340 -4.9280 0.0000 O.3 1 <1> 0.0000 2 C 10.2410 -5.8420 0.0000 C.3 1 <1> 0.0000 3 C 10.4220 -4.1190 0.0000 C.2 1 <1> 0.0000 4 C 11.4220 -4.1190 0.0000 C.2 1 <1> 0.0000 5 C 11.7310 -3.1680 0.0000 C.2 1 <1> 0.0000 6 C 12.6820 -2.8590 0.0000 C.2 1 <1> 0.0000 7 C 13.4910 -3.4470 0.0000 C.2 1 <1> 0.0000 8 C 14.3000 -2.8590 0.0000 C.2 1 <1> 0.0000 9 C 13.9910 -1.9080 0.0000 C.2 1 <1> 0.0000 10 N 12.9910 -1.9080 0.0000 N.2 1 <1> 0.0000 11 N 10.9220 -2.5800 0.0000 N.pl3 1 <1> 0.0000 12 C 10.1130 -3.1680 0.0000 C.2 1 <1> 0.0000 13 C 9.1620 -2.8590 0.0000 C.2 1 <1> 0.0000 14 N 8.9540 -1.8810 0.0000 N.pl3 1 <1> 0.0000 15 C 8.0030 -1.5720 0.0000 C.3 1 <1> 0.0000 16 C 7.7950 -0.5940 0.0000 C.3 1 <1> 0.0000 17 C 6.8440 -0.2850 0.0000 C.3 1 <1> 0.0000 18 C 6.6360 0.6930 0.0000 C.3 1 <1> 0.0000 19 C 5.6850 1.0020 0.0000 C.3 1 <1> 0.0000 20 C 5.4770 1.9800 0.0000 C.3 1 <1> 0.0000 21 C 4.5260 2.2890 0.0000 C.3 1 <1> 0.0000 22 C 4.3180 3.2680 0.0000 C.3 1 <1> 0.0000 23 C 3.3670 3.5770 0.0000 C.3 1 <1> 0.0000 24 C 3.1590 4.5550 0.0000 C.3 1 <1> 0.0000 25 C 2.2080 4.8640 0.0000 C.3 1 <1> 0.0000 26 C 2.0000 5.8420 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 2 4 3 12 1 5 4 5 1 6 5 6 2 7 5 11 1 8 6 7 1 9 6 10 1 10 7 8 2 11 8 9 1 12 9 10 2 13 11 12 1 14 12 13 2 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 24 25 1 27 25 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Carbazomycin C 20 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.7220 -1.3020 0.0000 O.3 1 <1> 0.0000 2 C 9.7010 -1.0980 0.0000 C.3 1 <1> 0.0000 3 C 8.0560 -0.5570 0.0000 C.ar 1 <1> 0.0000 4 C 7.0360 -0.7650 0.0000 C.ar 1 <1> 0.0000 5 C 6.3510 0.0190 0.0000 C.ar 1 <1> 0.0000 6 C 5.3510 0.0190 0.0000 C.ar 1 <1> 0.0000 7 C 4.6660 -0.7650 0.0000 C.ar 1 <1> 0.0000 8 C 3.6450 -0.5570 0.0000 C.ar 1 <1> 0.0000 9 C 3.3230 0.4340 0.0000 C.ar 1 <1> 0.0000 10 C 4.0260 1.2030 0.0000 C.ar 1 <1> 0.0000 11 O 2.9790 -1.3020 0.0000 O.3 1 <1> 0.0000 12 C 2.0000 -1.0980 0.0000 C.3 1 <1> 0.0000 13 C 5.0420 0.9700 0.0000 C.ar 1 <1> 0.0000 14 N 5.8510 1.5580 0.0000 N.pl3 1 <1> 0.0000 15 C 6.6600 0.9700 0.0000 C.ar 1 <1> 0.0000 16 C 7.6750 1.2030 0.0000 C.ar 1 <1> 0.0000 17 C 7.9730 2.1570 0.0000 C.3 1 <1> 0.0000 18 O 6.7160 -1.7130 0.0000 O.3 1 <1> 0.0000 19 C 8.3780 0.4340 0.0000 C.ar 1 <1> 0.0000 20 C 9.3550 0.6460 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 ar 4 3 19 ar 5 4 5 ar 6 4 18 1 7 5 6 1 8 5 15 ar 9 6 7 ar 10 6 13 ar 11 7 8 ar 12 8 9 ar 13 8 11 1 14 9 10 ar 15 10 13 ar 16 11 12 1 17 13 14 1 18 14 15 1 19 15 16 ar 20 16 17 1 21 16 19 ar 22 19 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 1,3-Diphenethylurea 20 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 -0.2500 0.0000 O.2 1 <1> 0.0000 2 C 4.5980 0.2500 0.0000 C.2 1 <1> 0.0000 3 N 4.5980 1.2500 0.0000 N.am 1 <1> 0.0000 4 C 5.4640 1.7500 0.0000 C.3 1 <1> 0.0000 5 C 5.4640 2.7500 0.0000 C.3 1 <1> 0.0000 6 C 6.3300 3.2500 0.0000 C.ar 1 <1> 0.0000 7 C 6.3300 4.2500 0.0000 C.ar 1 <1> 0.0000 8 C 7.1960 4.7500 0.0000 C.ar 1 <1> 0.0000 9 C 8.0620 4.2500 0.0000 C.ar 1 <1> 0.0000 10 C 8.0620 3.2500 0.0000 C.ar 1 <1> 0.0000 11 C 7.1960 2.7500 0.0000 C.ar 1 <1> 0.0000 12 N 3.7320 -0.2500 0.0000 N.am 1 <1> 0.0000 13 C 3.7320 -1.2500 0.0000 C.3 1 <1> 0.0000 14 C 2.8660 -1.7500 0.0000 C.3 1 <1> 0.0000 15 C 2.8660 -2.7500 0.0000 C.ar 1 <1> 0.0000 16 C 3.7320 -3.2500 0.0000 C.ar 1 <1> 0.0000 17 C 3.7320 -4.2500 0.0000 C.ar 1 <1> 0.0000 18 C 2.8660 -4.7500 0.0000 C.ar 1 <1> 0.0000 19 C 2.0000 -4.2500 0.0000 C.ar 1 <1> 0.0000 20 C 2.0000 -3.2500 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 am 3 2 12 am 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 ar 17 15 20 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Carbazomycinal 19 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.3990 -1.5200 0.0000 O.3 1 <1> 0.0000 2 C 8.3780 -1.3160 0.0000 C.3 1 <1> 0.0000 3 C 6.7330 -0.7740 0.0000 C.ar 1 <1> 0.0000 4 C 7.0550 0.2170 0.0000 C.ar 1 <1> 0.0000 5 C 8.0320 0.4280 0.0000 C.3 1 <1> 0.0000 6 C 6.3520 0.9850 0.0000 C.ar 1 <1> 0.0000 7 C 6.6500 1.9400 0.0000 C.2 1 <1> 0.0000 8 O 7.6260 2.1590 0.0000 O.2 1 <1> 0.0000 9 C 5.3360 0.7530 0.0000 C.ar 1 <1> 0.0000 10 C 5.0270 -0.1980 0.0000 C.ar 1 <1> 0.0000 11 C 4.0270 -0.1980 0.0000 C.ar 1 <1> 0.0000 12 C 3.3420 -0.9830 0.0000 C.ar 1 <1> 0.0000 13 C 2.3220 -0.7740 0.0000 C.ar 1 <1> 0.0000 14 C 2.0000 0.2170 0.0000 C.ar 1 <1> 0.0000 15 C 2.7030 0.9850 0.0000 C.ar 1 <1> 0.0000 16 C 3.7180 0.7530 0.0000 C.ar 1 <1> 0.0000 17 N 4.5270 1.3410 0.0000 N.pl3 1 <1> 0.0000 18 C 5.7120 -0.9830 0.0000 C.ar 1 <1> 0.0000 19 O 5.3920 -1.9300 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 ar 4 3 18 ar 5 4 5 1 6 4 6 ar 7 6 7 1 8 6 9 ar 9 7 8 2 10 9 10 ar 11 9 17 1 12 10 11 1 13 10 18 ar 14 11 12 ar 15 11 16 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 1 21 18 19 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 16alpha-Hydroxydehydroepiandrosterone 22 25 1 0 0 SMALL NO_CHARGES @ATOM 1 O 10.4590 0.4220 0.0000 O.3 1 <1> 0.0000 2 C 9.4590 0.4220 0.0000 C.3 1 <1> 0.0000 3 C 8.8750 1.2260 0.0000 C.2 1 <1> 0.0000 4 C 7.9290 0.9220 0.0000 C.3 1 <1> 0.0000 5 C 7.9290 1.9220 0.0000 C.3 1 <1> 0.0000 6 C 7.0630 1.4220 0.0000 C.3 1 <1> 0.0000 7 C 6.1970 0.9220 0.0000 C.3 1 <1> 0.0000 8 C 6.1970 -0.0780 0.0000 C.3 1 <1> 0.0000 9 C 5.2870 -0.5850 0.0000 C.3 1 <1> 0.0000 10 C 5.2940 0.4150 0.0000 C.3 1 <1> 0.0000 11 C 4.3600 -0.0210 0.0000 C.3 1 <1> 0.0000 12 C 3.4120 -0.5490 0.0000 C.3 1 <1> 0.0000 13 C 3.4040 -1.6340 0.0000 C.3 1 <1> 0.0000 14 C 4.3430 -2.1770 0.0000 C.3 1 <1> 0.0000 15 O 2.5360 -2.1310 0.0000 O.3 1 <1> 0.0000 16 C 5.2790 -1.6270 0.0000 C.2 1 <1> 0.0000 17 C 6.1810 -2.1480 0.0000 C.2 1 <1> 0.0000 18 C 7.0790 -1.6200 0.0000 C.3 1 <1> 0.0000 19 C 7.0630 -0.5780 0.0000 C.3 1 <1> 0.0000 20 C 7.9290 -0.0780 0.0000 C.3 1 <1> 0.0000 21 O 9.1860 2.1770 0.0000 O.2 1 <1> 0.0000 22 C 8.8750 -0.3830 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 22 1 4 3 4 1 5 3 21 2 6 4 5 1 7 4 6 1 8 4 20 1 9 6 7 1 10 7 8 1 11 8 9 1 12 8 19 1 13 9 10 1 14 9 11 1 15 9 16 1 16 11 12 1 17 12 13 1 18 13 14 1 19 13 15 1 20 14 16 1 21 16 17 2 22 17 18 1 23 18 19 1 24 19 20 1 25 20 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 16alpha-Hydroxyestrone 21 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 10.4590 0.4220 0.0000 O.3 1 <1> 0.0000 2 C 9.4590 0.4220 0.0000 C.3 1 <1> 0.0000 3 C 8.8750 1.2260 0.0000 C.2 1 <1> 0.0000 4 C 7.9290 0.9220 0.0000 C.3 1 <1> 0.0000 5 C 7.9290 1.9220 0.0000 C.3 1 <1> 0.0000 6 C 7.0630 1.4220 0.0000 C.3 1 <1> 0.0000 7 C 6.1970 0.9220 0.0000 C.3 1 <1> 0.0000 8 C 6.1970 -0.0780 0.0000 C.3 1 <1> 0.0000 9 C 5.2870 -0.5850 0.0000 C.ar 1 <1> 0.0000 10 C 4.3600 -0.0210 0.0000 C.ar 1 <1> 0.0000 11 C 3.4120 -0.5490 0.0000 C.ar 1 <1> 0.0000 12 C 3.4040 -1.6340 0.0000 C.ar 1 <1> 0.0000 13 C 4.3430 -2.1770 0.0000 C.ar 1 <1> 0.0000 14 O 2.5360 -2.1310 0.0000 O.3 1 <1> 0.0000 15 C 5.2790 -1.6270 0.0000 C.ar 1 <1> 0.0000 16 C 6.1810 -2.1480 0.0000 C.3 1 <1> 0.0000 17 C 7.0790 -1.6200 0.0000 C.3 1 <1> 0.0000 18 C 7.0630 -0.5780 0.0000 C.3 1 <1> 0.0000 19 C 7.9290 -0.0780 0.0000 C.3 1 <1> 0.0000 20 O 9.1860 2.1770 0.0000 O.2 1 <1> 0.0000 21 C 8.8750 -0.3830 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 21 1 4 3 4 1 5 3 20 2 6 4 5 1 7 4 6 1 8 4 19 1 9 6 7 1 10 7 8 1 11 8 9 1 12 8 18 1 13 9 10 ar 14 9 15 ar 15 10 11 ar 16 11 12 ar 17 12 13 ar 18 12 14 1 19 13 15 ar 20 15 16 1 21 16 17 1 22 17 18 1 23 18 19 1 24 19 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Oxopropaline G 19 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.9720 1.6780 0.0000 O.2 1 <1> 0.0000 2 C 6.6500 0.9430 0.0000 C.2 1 <1> 0.0000 3 C 7.6260 1.1620 0.0000 C.3 1 <1> 0.0000 4 C 7.9240 2.1160 0.0000 C.3 1 <1> 0.0000 5 O 8.8990 2.3360 0.0000 O.3 1 <1> 0.0000 6 C 6.3520 -0.0120 0.0000 C.ar 1 <1> 0.0000 7 C 5.3360 -0.2440 0.0000 C.ar 1 <1> 0.0000 8 C 5.0270 -1.1950 0.0000 C.ar 1 <1> 0.0000 9 C 5.7120 -1.9800 0.0000 C.ar 1 <1> 0.0000 10 C 5.3920 -2.9270 0.0000 C.3 1 <1> 0.0000 11 C 6.7330 -1.7710 0.0000 C.ar 1 <1> 0.0000 12 C 4.0270 -1.1950 0.0000 C.ar 1 <1> 0.0000 13 C 3.3420 -1.9800 0.0000 C.ar 1 <1> 0.0000 14 C 2.3220 -1.7710 0.0000 C.ar 1 <1> 0.0000 15 C 2.0000 -0.7810 0.0000 C.ar 1 <1> 0.0000 16 C 2.7030 -0.0120 0.0000 C.ar 1 <1> 0.0000 17 C 3.7180 -0.2440 0.0000 C.ar 1 <1> 0.0000 18 N 4.5270 0.3440 0.0000 N.pl3 1 <1> 0.0000 19 N 7.0550 -0.7810 0.0000 N.ar 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 1 5 4 5 1 6 6 7 ar 7 6 19 ar 8 7 8 ar 9 7 18 1 10 8 9 ar 11 8 12 1 12 9 10 1 13 9 11 ar 14 11 19 ar 15 12 13 ar 16 12 17 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE baclofen 14 14 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 4.2690 -3.3100 0.0000 Cl 1 <1> 0.0000 2 C 4.2690 -2.3100 0.0000 C.ar 1 <1> 0.0000 3 C 5.1350 -1.8100 0.0000 C.ar 1 <1> 0.0000 4 C 5.1350 -0.8100 0.0000 C.ar 1 <1> 0.0000 5 C 4.2690 -0.3100 0.0000 C.ar 1 <1> 0.0000 6 C 3.4030 -0.8100 0.0000 C.ar 1 <1> 0.0000 7 C 4.2690 0.6900 0.0000 C.3 1 <1> 0.0000 8 C 3.4030 1.1900 0.0000 C.3 1 <1> 0.0000 9 N 2.5370 0.6900 0.0000 N.3 1 <1> 0.0000 10 C 5.1350 1.1900 0.0000 C.3 1 <1> 0.0000 11 C 5.1350 2.1900 0.0000 C.2 1 <1> 0.0000 12 O 4.2690 2.6900 0.0000 O.2 1 <1> 0.0000 13 O 6.0010 2.6900 0.0000 O.3 1 <1> 0.0000 14 C 3.4030 -1.8100 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 14 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 14 ar 9 7 8 1 10 7 10 1 11 8 9 1 12 10 11 1 13 11 12 2 14 11 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE pentalenic acid 18 20 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 8 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 9 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 17 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 18 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 18 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 18 1 8 6 7 1 9 6 10 2 10 7 8 2 11 7 9 1 12 10 11 1 13 11 12 1 14 11 18 1 15 12 13 1 16 12 17 1 17 13 14 1 18 13 15 1 19 13 16 1 20 14 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 1,6-Phenazinediol 16 18 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.4140 1.8760 0.0000 O.3 1 <1> 0.0000 2 C 6.4260 0.8770 0.0000 C.ar 1 <1> 0.0000 3 C 7.3320 0.3630 0.0000 C.ar 1 <1> 0.0000 4 C 7.3320 -0.6790 0.0000 C.ar 1 <1> 0.0000 5 C 6.4260 -1.1930 0.0000 C.ar 1 <1> 0.0000 6 C 5.5320 -0.6580 0.0000 C.ar 1 <1> 0.0000 7 N 4.6660 -1.1580 0.0000 N.2 1 <1> 0.0000 8 C 3.8000 -0.6580 0.0000 C.2 1 <1> 0.0000 9 C 2.9060 -1.1930 0.0000 C.2 1 <1> 0.0000 10 C 2.0000 -0.6790 0.0000 C.2 1 <1> 0.0000 11 C 2.0000 0.3630 0.0000 C.2 1 <1> 0.0000 12 C 2.9060 0.8770 0.0000 C.2 1 <1> 0.0000 13 O 2.9180 -2.1930 0.0000 O.2 1 <1> 0.0000 14 C 3.8000 0.3420 0.0000 C.2 1 <1> 0.0000 15 N 4.6660 0.8420 0.0000 N.pl3 1 <1> 0.0000 16 C 5.5320 0.3420 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 16 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 6 16 ar 9 7 8 2 10 8 9 1 11 8 14 1 12 9 10 1 13 9 13 2 14 10 11 2 15 11 12 1 16 12 14 2 17 14 15 1 18 15 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE DL-2,5-Dihydrophenylalanine 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5980 2.1900 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 1.6900 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 0.6900 0.0000 C.3 1 <1> 0.0000 4 C 2.8660 0.1900 0.0000 C.3 1 <1> 0.0000 5 C 2.8660 -0.8100 0.0000 C.2 1 <1> 0.0000 6 C 2.0000 -1.3100 0.0000 C.2 1 <1> 0.0000 7 C 2.0000 -2.3100 0.0000 C.3 1 <1> 0.0000 8 C 2.8660 -2.8100 0.0000 C.2 1 <1> 0.0000 9 C 3.7320 -2.3100 0.0000 C.2 1 <1> 0.0000 10 C 3.7320 -1.3100 0.0000 C.3 1 <1> 0.0000 11 N 4.5980 0.1900 0.0000 N.3 1 <1> 0.0000 12 O 2.8660 2.1900 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 12 2 4 3 4 1 5 3 11 1 6 4 5 1 7 5 6 2 8 5 10 1 9 6 7 1 10 7 8 1 11 8 9 2 12 9 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Anthranilamide 10 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.4030 1.4400 0.0000 O.2 1 <1> 0.0000 2 C 4.2690 0.9400 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 -0.0600 0.0000 C.ar 1 <1> 0.0000 4 C 5.1350 -0.5600 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 -1.5600 0.0000 C.ar 1 <1> 0.0000 6 C 4.2690 -2.0600 0.0000 C.ar 1 <1> 0.0000 7 C 3.4030 -1.5600 0.0000 C.ar 1 <1> 0.0000 8 C 3.4030 -0.5600 0.0000 C.ar 1 <1> 0.0000 9 N 2.5370 -0.0600 0.0000 N.pl3 1 <1> 0.0000 10 N 5.1350 1.4400 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 10 am 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Dihydrophenylalanine 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5980 2.1900 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 1.6900 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 0.6900 0.0000 C.3 1 <1> 0.0000 4 C 2.8660 0.1900 0.0000 C.3 1 <1> 0.0000 5 C 2.8660 -0.8100 0.0000 C.3 1 <1> 0.0000 6 C 3.7320 -1.3100 0.0000 C.2 1 <1> 0.0000 7 C 3.7320 -2.3100 0.0000 C.2 1 <1> 0.0000 8 C 2.8660 -2.8100 0.0000 C.3 1 <1> 0.0000 9 C 2.0000 -2.3100 0.0000 C.2 1 <1> 0.0000 10 C 2.0000 -1.3100 0.0000 C.2 1 <1> 0.0000 11 N 4.5980 0.1900 0.0000 N.3 1 <1> 0.0000 12 O 2.8660 2.1900 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 12 2 4 3 4 1 5 3 11 1 6 4 5 1 7 5 6 1 8 5 10 1 9 6 7 2 10 7 8 1 11 8 9 1 12 9 10 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE U 77864 13 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 0.6900 0.0000 O.3 1 <1> 0.0000 2 O 3.7320 2.1900 0.0000 O.2 1 <1> 0.0000 3 N 5.4640 2.1900 0.0000 N.am 1 <1> 0.0000 4 C 3.7320 0.1900 0.0000 C.3 1 <1> 0.0000 5 C 3.7320 -0.8100 0.0000 C.ar 1 <1> 0.0000 6 C 4.5980 0.6900 0.0000 C.3 1 <1> 0.0000 7 C 2.8660 -1.3100 0.0000 C.ar 1 <1> 0.0000 8 C 4.5980 -1.3100 0.0000 C.ar 1 <1> 0.0000 9 C 2.8660 -2.3100 0.0000 C.ar 1 <1> 0.0000 10 C 2.0000 -0.8100 0.0000 C.3 1 <1> 0.0000 11 C 4.5980 -2.3100 0.0000 C.ar 1 <1> 0.0000 12 C 4.5980 1.6900 0.0000 C.2 1 <1> 0.0000 13 C 3.7320 -2.8100 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 4 1 2 2 12 2 3 3 12 am 4 4 5 1 5 4 6 1 6 5 7 ar 7 5 8 ar 8 6 12 1 9 7 9 ar 10 7 10 1 11 8 11 ar 12 9 13 ar 13 11 13 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 4-aminobenzoic acid 10 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7320 2.0950 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 1.5950 0.0000 C.2 1 <1> 0.0000 3 C 2.8660 0.5950 0.0000 C.ar 1 <1> 0.0000 4 C 3.7320 0.0950 0.0000 C.ar 1 <1> 0.0000 5 C 3.7320 -0.9050 0.0000 C.ar 1 <1> 0.0000 6 C 2.8660 -1.4050 0.0000 C.ar 1 <1> 0.0000 7 C 2.0000 -0.9050 0.0000 C.ar 1 <1> 0.0000 8 N 2.8660 -2.4050 0.0000 N.pl3 1 <1> 0.0000 9 C 2.0000 0.0950 0.0000 C.ar 1 <1> 0.0000 10 O 2.0000 2.0950 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 10 2 4 3 4 ar 5 3 9 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 10 7 9 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-aminobenzoic acid 10 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 1.4400 0.0000 O.3 1 <1> 0.0000 2 C 4.2690 0.9400 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 -0.0600 0.0000 C.ar 1 <1> 0.0000 4 C 5.1350 -0.5600 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 -1.5600 0.0000 C.ar 1 <1> 0.0000 6 C 4.2690 -2.0600 0.0000 C.ar 1 <1> 0.0000 7 C 3.4030 -1.5600 0.0000 C.ar 1 <1> 0.0000 8 C 3.4030 -0.5600 0.0000 C.ar 1 <1> 0.0000 9 N 2.5370 -0.0600 0.0000 N.pl3 1 <1> 0.0000 10 O 3.4030 1.4400 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 10 2 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-Phenylglycine 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 2.0950 0.0000 O.3 1 <1> 0.0000 2 C 4.2690 1.0950 0.0000 C.2 1 <1> 0.0000 3 C 3.4030 0.5950 0.0000 C.3 1 <1> 0.0000 4 C 3.4030 -0.4050 0.0000 C.ar 1 <1> 0.0000 5 C 4.2690 -0.9050 0.0000 C.ar 1 <1> 0.0000 6 C 4.2690 -1.9050 0.0000 C.ar 1 <1> 0.0000 7 C 3.4030 -2.4050 0.0000 C.ar 1 <1> 0.0000 8 C 2.5370 -1.9050 0.0000 C.ar 1 <1> 0.0000 9 C 2.5370 -0.9050 0.0000 C.ar 1 <1> 0.0000 10 N 2.5370 1.0950 0.0000 N.3 1 <1> 0.0000 11 O 5.1350 0.5950 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 11 2 4 3 4 1 5 3 10 1 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE acetaminophen 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 -2.5950 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 -1.5950 0.0000 C.ar 1 <1> 0.0000 3 C 3.7320 -1.0950 0.0000 C.ar 1 <1> 0.0000 4 C 3.7320 -0.0950 0.0000 C.ar 1 <1> 0.0000 5 C 2.8660 0.4050 0.0000 C.ar 1 <1> 0.0000 6 C 2.0000 -0.0950 0.0000 C.ar 1 <1> 0.0000 7 N 2.8660 1.4050 0.0000 N.am 1 <1> 0.0000 8 C 3.7320 1.9050 0.0000 C.2 1 <1> 0.0000 9 C 3.7320 2.9050 0.0000 C.3 1 <1> 0.0000 10 O 4.5980 1.4050 0.0000 O.2 1 <1> 0.0000 11 C 2.0000 -1.0950 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 11 ar 9 7 8 am 10 8 9 1 11 8 10 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 6-Methylsalicylic acid 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 -0.0600 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -0.5600 0.0000 C.ar 1 <1> 0.0000 3 C 3.4030 -1.5600 0.0000 C.ar 1 <1> 0.0000 4 C 4.2690 -2.0600 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 -1.5600 0.0000 C.ar 1 <1> 0.0000 6 C 5.1350 -0.5600 0.0000 C.ar 1 <1> 0.0000 7 C 6.0010 -0.0600 0.0000 C.3 1 <1> 0.0000 8 C 4.2690 -0.0600 0.0000 C.ar 1 <1> 0.0000 9 C 4.2690 0.9400 0.0000 C.2 1 <1> 0.0000 10 O 3.4030 1.4400 0.0000 O.2 1 <1> 0.0000 11 O 5.1350 1.4400 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 6 8 ar 9 8 9 1 10 9 10 2 11 9 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE p-hydroxyphenylacetaldoxime 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 -3.1550 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 -2.1550 0.0000 C.ar 1 <1> 0.0000 3 C 2.0000 -1.6550 0.0000 C.ar 1 <1> 0.0000 4 C 2.0000 -0.6550 0.0000 C.ar 1 <1> 0.0000 5 C 2.8660 -0.1550 0.0000 C.ar 1 <1> 0.0000 6 C 3.7320 -0.6550 0.0000 C.ar 1 <1> 0.0000 7 C 2.8660 0.8450 0.0000 C.3 1 <1> 0.0000 8 C 3.7320 1.3450 0.0000 C.2 1 <1> 0.0000 9 N 3.7320 2.3450 0.0000 N.2 1 <1> 0.0000 10 O 2.8660 2.8450 0.0000 O.3 1 <1> 0.0000 11 C 3.7320 -1.6550 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 11 ar 9 7 8 1 10 8 9 2 11 9 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 4-Hydroxyphenylacetaldoxime 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 -3.1550 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 -2.1550 0.0000 C.ar 1 <1> 0.0000 3 C 3.7320 -1.6550 0.0000 C.ar 1 <1> 0.0000 4 C 3.7320 -0.6550 0.0000 C.ar 1 <1> 0.0000 5 C 2.8660 -0.1550 0.0000 C.ar 1 <1> 0.0000 6 C 2.0000 -0.6550 0.0000 C.ar 1 <1> 0.0000 7 C 2.8660 0.8450 0.0000 C.3 1 <1> 0.0000 8 C 3.7320 1.3450 0.0000 C.2 1 <1> 0.0000 9 N 3.7320 2.3450 0.0000 N.2 1 <1> 0.0000 10 O 4.5980 2.8450 0.0000 O.3 1 <1> 0.0000 11 C 2.0000 -1.6550 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 11 ar 9 7 8 1 10 8 9 2 11 9 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 3-amino-4-hydroxybenzaldehyde 10 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.8450 0.0000 O.3 1 <1> 0.0000 2 O 6.0010 -2.1550 0.0000 O.2 1 <1> 0.0000 3 N 4.2690 1.8450 0.0000 N.pl3 1 <1> 0.0000 4 C 4.2690 0.8450 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 -0.6550 0.0000 C.ar 1 <1> 0.0000 6 C 5.1350 0.3450 0.0000 C.ar 1 <1> 0.0000 7 C 3.4030 0.3450 0.0000 C.ar 1 <1> 0.0000 8 C 4.2690 -1.1550 0.0000 C.ar 1 <1> 0.0000 9 C 3.4030 -0.6550 0.0000 C.ar 1 <1> 0.0000 10 C 6.0010 -1.1550 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 7 1 2 2 10 2 3 3 4 1 4 4 6 ar 5 4 7 ar 6 5 6 ar 7 5 8 ar 8 5 10 1 9 7 9 ar 10 8 9 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Indole-3-pyruvic acid 15 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.6350 0.0600 0.0000 O.2 1 <1> 0.0000 2 C 5.9670 0.8050 0.0000 C.2 1 <1> 0.0000 3 C 6.2780 1.7550 0.0000 C.2 1 <1> 0.0000 4 O 5.6100 2.5000 0.0000 O.2 1 <1> 0.0000 5 O 7.2570 1.9620 0.0000 O.3 1 <1> 0.0000 6 C 4.9890 0.5980 0.0000 C.3 1 <1> 0.0000 7 C 4.6780 -0.3520 0.0000 C.2 1 <1> 0.0000 8 C 5.2620 -1.1570 0.0000 C.2 1 <1> 0.0000 9 N 4.6780 -1.9620 0.0000 N.pl3 1 <1> 0.0000 10 C 3.7320 -1.6570 0.0000 C.ar 1 <1> 0.0000 11 C 2.8660 -2.1570 0.0000 C.ar 1 <1> 0.0000 12 C 2.0000 -1.6570 0.0000 C.ar 1 <1> 0.0000 13 C 2.0000 -0.6570 0.0000 C.ar 1 <1> 0.0000 14 C 2.8660 -0.1570 0.0000 C.ar 1 <1> 0.0000 15 C 3.7320 -0.6570 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 2 5 3 5 1 6 6 7 1 7 7 8 2 8 7 15 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 10 15 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Armentomycin 9 8 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 2.8660 -2.0000 0.0000 Cl 1 <1> 0.0000 2 C 2.8660 -1.0000 0.0000 C.3 1 <1> 0.0000 3 C 3.7320 -0.5000 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 0.5000 0.0000 C.3 1 <1> 0.0000 5 C 4.5980 1.0000 0.0000 C.2 1 <1> 0.0000 6 O 4.5980 2.0000 0.0000 O.2 1 <1> 0.0000 7 O 5.4640 0.5000 0.0000 O.3 1 <1> 0.0000 8 N 2.8660 1.0000 0.0000 N.3 1 <1> 0.0000 9 CL 2.0000 -0.5000 0.0000 Cl 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 9 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 6 2 8 5 7 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE p-Acetaminobenzyl alcohol 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.0000 -2.6900 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 -2.1900 0.0000 C.3 1 <1> 0.0000 3 C 2.8660 -1.1900 0.0000 C.ar 1 <1> 0.0000 4 C 3.7320 -0.6900 0.0000 C.ar 1 <1> 0.0000 5 C 3.7320 0.3100 0.0000 C.ar 1 <1> 0.0000 6 C 2.8660 0.8100 0.0000 C.ar 1 <1> 0.0000 7 C 2.0000 0.3100 0.0000 C.ar 1 <1> 0.0000 8 N 2.8660 1.8100 0.0000 N.am 1 <1> 0.0000 9 C 3.7320 2.3100 0.0000 C.2 1 <1> 0.0000 10 C 3.7320 3.3100 0.0000 C.3 1 <1> 0.0000 11 O 4.5980 1.8100 0.0000 O.2 1 <1> 0.0000 12 C 2.0000 -0.6900 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 3 12 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 8 1 9 7 12 ar 10 8 9 am 11 9 10 1 12 9 11 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE salicylamide 10 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 -0.0600 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -0.5600 0.0000 C.ar 1 <1> 0.0000 3 C 3.4030 -1.5600 0.0000 C.ar 1 <1> 0.0000 4 C 4.2690 -2.0600 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 -1.5600 0.0000 C.ar 1 <1> 0.0000 6 C 5.1350 -0.5600 0.0000 C.ar 1 <1> 0.0000 7 C 4.2690 -0.0600 0.0000 C.ar 1 <1> 0.0000 8 C 4.2690 0.9400 0.0000 C.2 1 <1> 0.0000 9 N 5.1350 1.4400 0.0000 N.am 1 <1> 0.0000 10 O 3.4030 1.4400 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 1 9 8 9 am 10 8 10 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE DL-Leucine 9 8 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 0.5000 0.0000 O.3 1 <1> 0.0000 2 C 4.5980 1.0000 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 0.5000 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 -0.5000 0.0000 C.3 1 <1> 0.0000 5 C 2.8660 -1.0000 0.0000 C.3 1 <1> 0.0000 6 C 2.0000 -0.5000 0.0000 C.3 1 <1> 0.0000 7 C 2.8660 -2.0000 0.0000 C.3 1 <1> 0.0000 8 N 2.8660 1.0000 0.0000 N.3 1 <1> 0.0000 9 O 4.5980 2.0000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 9 2 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 5 7 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE gamma-Chloronorvaline 9 8 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 2.8660 -2.0000 0.0000 Cl 1 <1> 0.0000 2 C 2.8660 -1.0000 0.0000 C.3 1 <1> 0.0000 3 C 2.0000 -0.5000 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 -0.5000 0.0000 C.3 1 <1> 0.0000 5 C 3.7320 0.5000 0.0000 C.3 1 <1> 0.0000 6 C 4.5980 1.0000 0.0000 C.2 1 <1> 0.0000 7 O 4.5980 2.0000 0.0000 O.2 1 <1> 0.0000 8 O 5.4640 0.5000 0.0000 O.3 1 <1> 0.0000 9 N 2.8660 1.0000 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 5 9 1 7 6 7 2 8 6 8 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 3-Hydroxybenzoate 10 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.0000 -2.0600 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 -1.5600 0.0000 C.ar 1 <1> 0.0000 3 C 3.7320 -2.0600 0.0000 C.ar 1 <1> 0.0000 4 C 4.5980 -1.5600 0.0000 C.ar 1 <1> 0.0000 5 C 4.5980 -0.5600 0.0000 C.ar 1 <1> 0.0000 6 C 3.7320 -0.0600 0.0000 C.ar 1 <1> 0.0000 7 C 3.7320 0.9400 0.0000 C.2 1 <1> 0.0000 8 O 2.8660 1.4400 0.0000 O.2 1 <1> 0.0000 9 O 4.5980 1.4400 0.0000 O.3 1 <1> 0.0000 10 C 2.8660 -0.5600 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 10 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 6 10 ar 9 7 8 2 10 7 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE IC 201 13 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 -0.9050 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 0.0950 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 0.5950 0.0000 C.3 1 <1> 0.0000 4 C 3.4030 0.0950 0.0000 C.3 1 <1> 0.0000 5 O 2.5370 0.5950 0.0000 O.3 1 <1> 0.0000 6 C 6.0010 0.5950 0.0000 C.3 1 <1> 0.0000 7 C 6.8670 0.0950 0.0000 C.2 1 <1> 0.0000 8 C 7.7330 0.5950 0.0000 C.3 1 <1> 0.0000 9 C 8.5990 0.0950 0.0000 C.3 1 <1> 0.0000 10 C 9.4650 0.5950 0.0000 C.2 1 <1> 0.0000 11 C 10.3310 0.0950 0.0000 C.2 1 <1> 0.0000 12 C 11.1970 0.5950 0.0000 C.3 1 <1> 0.0000 13 O 6.8670 -0.9050 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 4 5 1 6 6 7 1 7 7 8 1 8 7 13 2 9 8 9 1 10 9 10 1 11 10 11 2 12 11 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE cycloleucine 9 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.7870 0.6130 0.0000 O.3 1 <1> 0.0000 2 C 3.7920 0.7170 0.0000 C.2 1 <1> 0.0000 3 C 3.2040 -0.0920 0.0000 C.3 1 <1> 0.0000 4 C 4.0130 -0.6800 0.0000 C.3 1 <1> 0.0000 5 C 3.7040 -1.6310 0.0000 C.3 1 <1> 0.0000 6 C 2.7040 -1.6310 0.0000 C.3 1 <1> 0.0000 7 C 2.3950 -0.6800 0.0000 C.3 1 <1> 0.0000 8 N 2.6170 0.7170 0.0000 N.3 1 <1> 0.0000 9 O 3.3850 1.6310 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 9 2 4 3 4 1 5 3 7 1 6 3 8 1 7 4 5 1 8 5 6 1 9 6 7 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Gabaculin 10 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 1.7500 0.0000 O.3 1 <1> 0.0000 2 C 4.2690 1.2500 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 0.2500 0.0000 C.2 1 <1> 0.0000 4 C 5.1350 -0.2500 0.0000 C.2 1 <1> 0.0000 5 C 5.1350 -1.2500 0.0000 C.2 1 <1> 0.0000 6 C 4.2690 -1.7500 0.0000 C.2 1 <1> 0.0000 7 C 3.4030 -1.2500 0.0000 C.3 1 <1> 0.0000 8 N 2.5370 -1.7500 0.0000 N.3 1 <1> 0.0000 9 C 3.4030 -0.2500 0.0000 C.3 1 <1> 0.0000 10 O 3.4030 1.7500 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 10 2 4 3 4 2 5 3 9 1 6 4 5 1 7 5 6 2 8 6 7 1 9 7 8 1 10 7 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Protocatechualdehyde 10 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 1.8450 0.0000 O.3 1 <1> 0.0000 2 C 4.2690 0.8450 0.0000 C.ar 1 <1> 0.0000 3 C 3.4030 0.3450 0.0000 C.ar 1 <1> 0.0000 4 C 3.4030 -0.6550 0.0000 C.ar 1 <1> 0.0000 5 C 4.2690 -1.1550 0.0000 C.ar 1 <1> 0.0000 6 C 5.1350 -0.6550 0.0000 C.ar 1 <1> 0.0000 7 C 6.0010 -1.1550 0.0000 C.2 1 <1> 0.0000 8 O 6.0010 -2.1550 0.0000 O.2 1 <1> 0.0000 9 O 2.5370 0.8450 0.0000 O.3 1 <1> 0.0000 10 C 5.1350 0.3450 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 10 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 6 10 ar 10 7 8 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE D-Valine 8 7 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 0.0000 0.0000 O.3 1 <1> 0.0000 2 C 4.2690 0.5000 0.0000 C.2 1 <1> 0.0000 3 C 3.4030 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 3.4030 -1.0000 0.0000 C.3 1 <1> 0.0000 5 C 4.2690 -1.5000 0.0000 C.3 1 <1> 0.0000 6 C 2.5370 -1.5000 0.0000 C.3 1 <1> 0.0000 7 N 2.5370 0.5000 0.0000 N.3 1 <1> 0.0000 8 O 4.2690 1.5000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 8 2 4 3 4 1 5 3 7 1 6 4 5 1 7 4 6 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-Methylene-beta-alanine 7 6 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0010 0.4400 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 -0.0600 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 0.4400 0.0000 C.3 1 <1> 0.0000 4 C 3.4030 -0.0600 0.0000 C.2 1 <1> 0.0000 5 C 3.4030 -1.0600 0.0000 C.2 1 <1> 0.0000 6 N 2.5370 0.4400 0.0000 N.pl3 1 <1> 0.0000 7 O 5.1350 -1.0600 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 7 2 4 3 4 1 5 4 5 2 6 4 6 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Clazamycin A 11 12 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 6.3960 -0.0400 0.0000 Cl 1 <1> 0.0000 2 C 5.3960 -0.0400 0.0000 C.3 1 <1> 0.0000 3 C 4.8130 0.7650 0.0000 C.3 1 <1> 0.0000 4 N 3.8660 0.4600 0.0000 N.pl3 1 <1> 0.0000 5 C 2.9160 0.7700 0.0000 C.2 1 <1> 0.0000 6 C 2.3280 -0.0400 0.0000 C.2 1 <1> 0.0000 7 C 2.9160 -0.8480 0.0000 C.2 1 <1> 0.0000 8 N 2.6060 1.7210 0.0000 N.2 1 <1> 0.0000 9 C 3.8660 -0.5400 0.0000 C.3 1 <1> 0.0000 10 O 3.8660 -1.5400 0.0000 O.3 1 <1> 0.0000 11 C 4.8130 -0.8440 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 11 1 4 3 4 1 5 4 5 1 6 4 9 1 7 5 6 1 8 5 8 2 9 6 7 2 10 7 9 1 11 9 10 1 12 9 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Clazamycin B 11 12 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 6.3960 -0.0400 0.0000 Cl 1 <1> 0.0000 2 C 5.3960 -0.0400 0.0000 C.3 1 <1> 0.0000 3 C 4.8130 0.7650 0.0000 C.3 1 <1> 0.0000 4 N 3.8660 0.4600 0.0000 N.pl3 1 <1> 0.0000 5 C 2.9160 0.7700 0.0000 C.2 1 <1> 0.0000 6 C 2.3280 -0.0400 0.0000 C.2 1 <1> 0.0000 7 C 2.9160 -0.8480 0.0000 C.2 1 <1> 0.0000 8 N 2.6060 1.7210 0.0000 N.2 1 <1> 0.0000 9 C 3.8660 -0.5400 0.0000 C.3 1 <1> 0.0000 10 O 3.8660 -1.5400 0.0000 O.3 1 <1> 0.0000 11 C 4.8130 -0.8440 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 11 1 4 3 4 1 5 4 5 1 6 4 9 1 7 5 6 1 8 5 8 2 9 6 7 2 10 7 9 1 11 9 10 1 12 9 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Pipecolic acid 9 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.0000 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -0.5000 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 1.0000 0.0000 C.3 1 <1> 0.0000 5 C 5.1350 1.5000 0.0000 C.3 1 <1> 0.0000 6 C 6.0010 1.0000 0.0000 C.3 1 <1> 0.0000 7 C 6.0010 0.0000 0.0000 C.3 1 <1> 0.0000 8 N 5.1350 -0.5000 0.0000 N.3 1 <1> 0.0000 9 O 3.4030 -1.5000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 9 2 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 4-Aminobutanoic acid 7 6 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.7500 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 0.2500 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 0.7500 0.0000 C.3 1 <1> 0.0000 4 C 5.1350 0.2500 0.0000 C.3 1 <1> 0.0000 5 C 6.0010 0.7500 0.0000 C.3 1 <1> 0.0000 6 N 6.8670 0.2500 0.0000 N.3 1 <1> 0.0000 7 O 3.4030 -0.7500 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 7 2 4 3 4 1 5 4 5 1 6 5 6 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CID11298006 10 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.3480 1.4050 0.0000 O.3 1 <1> 0.0000 2 C 3.7600 0.5960 0.0000 C.3 1 <1> 0.0000 3 C 3.1720 1.4050 0.0000 C.2 1 <1> 0.0000 4 C 3.5790 2.3180 0.0000 C.2 1 <1> 0.0000 5 C 2.9510 0.0080 0.0000 C.2 1 <1> 0.0000 6 C 3.2600 -0.9430 0.0000 C.2 1 <1> 0.0000 7 C 4.2600 -0.9430 0.0000 C.2 1 <1> 0.0000 8 N 4.8480 -1.7520 0.0000 N.pl3 1 <1> 0.0000 9 O 2.0000 0.3170 0.0000 O.2 1 <1> 0.0000 10 C 4.5690 0.0080 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 10 1 5 3 4 2 6 5 6 1 7 5 9 2 8 6 7 2 9 7 8 1 10 7 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Polyoximic acid 9 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.7540 -1.3360 0.0000 O.3 1 <1> 0.0000 2 C 5.0130 -0.3710 0.0000 C.2 1 <1> 0.0000 3 C 4.3060 0.3360 0.0000 C.3 1 <1> 0.0000 4 C 3.3060 0.3360 0.0000 C.2 1 <1> 0.0000 5 C 2.5990 -0.3710 0.0000 C.2 1 <1> 0.0000 6 C 2.8580 -1.3360 0.0000 C.3 1 <1> 0.0000 7 C 3.3060 1.3360 0.0000 C.3 1 <1> 0.0000 8 N 4.3060 1.3360 0.0000 N.3 1 <1> 0.0000 9 O 5.9790 -0.1120 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 9 2 4 3 4 1 5 3 8 1 6 4 5 2 7 4 7 1 8 5 6 1 9 7 8 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE proline 8 8 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.3120 0.5280 0.0000 O.3 1 <1> 0.0000 2 C 4.5690 -0.1410 0.0000 C.2 1 <1> 0.0000 3 C 3.6180 0.1680 0.0000 C.3 1 <1> 0.0000 4 C 3.3090 1.1190 0.0000 C.3 1 <1> 0.0000 5 C 2.3090 1.1190 0.0000 C.3 1 <1> 0.0000 6 C 2.0000 0.1680 0.0000 C.3 1 <1> 0.0000 7 N 2.8090 -0.4200 0.0000 N.3 1 <1> 0.0000 8 O 4.7770 -1.1190 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 8 2 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 8 6 7 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Propargylglycine 8 7 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0010 0.4050 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 0.9050 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 0.4050 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 -0.5950 0.0000 C.3 1 <1> 0.0000 5 C 3.4030 -1.0950 0.0000 C.1 1 <1> 0.0000 6 C 2.5370 -1.5950 0.0000 C.1 1 <1> 0.0000 7 N 3.4030 0.9050 0.0000 N.3 1 <1> 0.0000 8 O 5.1350 1.9050 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 8 2 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 3 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE beta-alanine 6 5 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.4400 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -0.0600 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 0.4400 0.0000 C.3 1 <1> 0.0000 4 C 5.1350 -0.0600 0.0000 C.3 1 <1> 0.0000 5 N 6.0010 0.4400 0.0000 N.3 1 <1> 0.0000 6 O 3.4030 -1.0600 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 6 2 4 3 4 1 5 4 5 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE L-alanine 6 5 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 -0.2500 0.0000 O.3 1 <1> 0.0000 2 C 4.2690 0.2500 0.0000 C.2 1 <1> 0.0000 3 C 3.4030 -0.2500 0.0000 C.3 1 <1> 0.0000 4 C 3.4030 -1.2500 0.0000 C.3 1 <1> 0.0000 5 N 2.5370 0.2500 0.0000 N.3 1 <1> 0.0000 6 O 4.2690 1.2500 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 6 2 4 3 4 1 5 3 5 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic P 3355 10 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3300 0.3450 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 -0.1550 0.0000 C.3 1 <1> 0.0000 3 C 5.4640 -1.1550 0.0000 C.2 1 <1> 0.0000 4 C 4.5980 -1.6550 0.0000 C.2 1 <1> 0.0000 5 C 3.7320 -1.1550 0.0000 C.2 1 <1> 0.0000 6 C 3.7320 -0.1550 0.0000 C.2 1 <1> 0.0000 7 C 2.8660 0.3450 0.0000 C.2 1 <1> 0.0000 8 O 2.0000 -0.1550 0.0000 O.2 1 <1> 0.0000 9 C 4.5980 0.3450 0.0000 C.3 1 <1> 0.0000 10 N 4.5980 1.3450 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 9 1 4 3 4 2 5 4 5 1 6 5 6 2 7 6 7 1 8 6 9 1 9 7 8 2 10 9 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE (R)-3-Hydroxybutyric acid 7 6 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.7500 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 0.2500 0.0000 C.3 1 <1> 0.0000 3 C 3.4030 -0.7500 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 0.7500 0.0000 C.3 1 <1> 0.0000 5 C 5.1350 0.2500 0.0000 C.2 1 <1> 0.0000 6 O 5.1350 -0.7500 0.0000 O.2 1 <1> 0.0000 7 O 6.0010 0.7500 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 2 6 5 7 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic FR 900130 7 6 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 0.5600 0.0000 O.3 1 <1> 0.0000 2 C 4.2690 1.0600 0.0000 C.2 1 <1> 0.0000 3 C 3.4030 0.5600 0.0000 C.3 1 <1> 0.0000 4 C 3.4030 -0.4400 0.0000 C.1 1 <1> 0.0000 5 C 3.4030 -1.4400 0.0000 C.1 1 <1> 0.0000 6 N 2.5370 1.0600 0.0000 N.3 1 <1> 0.0000 7 O 4.2690 2.0600 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 7 2 4 3 4 1 5 3 6 1 6 4 5 3 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE glycine 5 4 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.7500 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 0.2500 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 0.7500 0.0000 C.3 1 <1> 0.0000 4 N 5.1350 0.2500 0.0000 N.3 1 <1> 0.0000 5 O 3.4030 -0.7500 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 5 2 4 3 4 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE rhodinose 9 8 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 -1.0950 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 -0.0950 0.0000 C.3 1 <1> 0.0000 3 C 6.3300 0.4050 0.0000 C.3 1 <1> 0.0000 4 C 6.3300 1.4050 0.0000 C.3 1 <1> 0.0000 5 O 7.1960 -0.0950 0.0000 O.3 1 <1> 0.0000 6 C 4.5980 0.4050 0.0000 C.3 1 <1> 0.0000 7 C 3.7320 -0.0950 0.0000 C.3 1 <1> 0.0000 8 C 2.8660 0.4050 0.0000 C.2 1 <1> 0.0000 9 O 2.0000 -0.0950 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 3 5 1 6 6 7 1 7 7 8 1 8 8 9 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE L-Lactic acid 6 5 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.2500 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -0.2500 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 0.2500 0.0000 C.2 1 <1> 0.0000 4 O 4.2690 1.2500 0.0000 O.2 1 <1> 0.0000 5 O 5.1350 -0.2500 0.0000 O.3 1 <1> 0.0000 6 C 3.4030 -1.2500 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 2 5 3 5 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NONAME 23 25 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.0660 1.5170 0.0000 O.3 1 <1> 0.0000 2 O 6.3340 1.4970 0.0000 O.2 1 <1> 0.0000 3 N 5.4570 -2.0270 0.0000 N.pl3 1 <1> 0.0000 4 N 5.4570 -0.0270 0.0000 N.pl3 1 <1> 0.0000 5 C 4.5910 -0.5270 0.0000 C.ar 1 <1> 0.0000 6 C 4.5910 -1.5270 0.0000 C.ar 1 <1> 0.0000 7 C 6.3230 -1.5270 0.0000 C.ar 1 <1> 0.0000 8 C 6.3230 -0.5270 0.0000 C.ar 1 <1> 0.0000 9 C 3.6970 0.0070 0.0000 C.ar 1 <1> 0.0000 10 C 3.7090 1.0070 0.0000 C.3 1 <1> 0.0000 11 C 3.6970 -2.0620 0.0000 C.ar 1 <1> 0.0000 12 C 7.2170 0.0070 0.0000 C.ar 1 <1> 0.0000 13 C 2.7910 -0.5060 0.0000 C.ar 1 <1> 0.0000 14 C 7.2170 -2.0620 0.0000 C.ar 1 <1> 0.0000 15 C 5.4570 -3.0270 0.0000 C.3 1 <1> 0.0000 16 C 2.7910 -1.5480 0.0000 C.ar 1 <1> 0.0000 17 C 8.1230 -0.5060 0.0000 C.ar 1 <1> 0.0000 18 C 8.1230 -1.5480 0.0000 C.ar 1 <1> 0.0000 19 C 2.8490 1.5170 0.0000 C.2 1 <1> 0.0000 20 C 7.2060 1.0070 0.0000 C.2 1 <1> 0.0000 21 C 2.8600 2.5170 0.0000 C.2 1 <1> 0.0000 22 C 2.0000 3.0270 0.0000 C.3 1 <1> 0.0000 23 C 3.7320 3.0070 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 20 1 2 2 20 2 3 3 6 1 4 3 7 1 5 3 15 1 6 4 5 1 7 4 8 1 8 5 6 ar 9 5 9 ar 10 6 11 ar 11 7 8 ar 12 7 14 ar 13 8 12 ar 14 9 10 1 15 9 13 ar 16 10 19 1 17 11 16 ar 18 12 17 ar 19 12 20 1 20 13 16 ar 21 14 18 ar 22 17 18 ar 23 19 21 2 24 21 22 1 25 21 23 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE C09245 16 18 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 2.0000 2.7640 0.0000 Cl 1 <1> 0.0000 2 C 2.6660 2.0180 0.0000 C.ar 1 <1> 0.0000 3 C 2.3440 1.0270 0.0000 C.ar 1 <1> 0.0000 4 C 3.0470 0.2580 0.0000 C.ar 1 <1> 0.0000 5 C 4.0630 0.4910 0.0000 C.ar 1 <1> 0.0000 6 C 4.3720 1.4420 0.0000 C.ar 1 <1> 0.0000 7 N 5.3720 1.4420 0.0000 N.pl3 1 <1> 0.0000 8 C 5.6810 0.4910 0.0000 C.2 1 <1> 0.0000 9 S 6.4840 -0.0960 0.0000 S.3 1 <1> 0.0000 10 C 6.1760 -1.0410 0.0000 C.2 1 <1> 0.0000 11 C 6.7630 -1.8500 0.0000 C.2 1 <1> 0.0000 12 N 7.7580 -1.7450 0.0000 N.am 1 <1> 0.0000 13 O 6.3560 -2.7640 0.0000 O.2 1 <1> 0.0000 14 C 5.1810 -1.0420 0.0000 C.2 1 <1> 0.0000 15 C 4.8720 -0.0970 0.0000 C.2 1 <1> 0.0000 16 C 3.6870 2.2260 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 16 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 15 1 8 6 7 1 9 6 16 ar 10 7 8 1 11 8 9 1 12 8 15 2 13 9 10 1 14 10 11 1 15 10 14 2 16 11 12 am 17 11 13 2 18 14 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Perlolyrine 20 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.5970 0.1410 0.0000 O.3 1 <1> 0.0000 2 C 7.5860 1.1410 0.0000 C.2 1 <1> 0.0000 3 C 8.3880 1.7380 0.0000 C.3 1 <1> 0.0000 4 O 8.2720 2.7310 0.0000 O.3 1 <1> 0.0000 5 C 6.6310 1.4390 0.0000 C.2 1 <1> 0.0000 6 C 6.0530 0.6230 0.0000 C.2 1 <1> 0.0000 7 C 6.6500 -0.1790 0.0000 C.2 1 <1> 0.0000 8 C 6.3520 -1.1340 0.0000 C.ar 1 <1> 0.0000 9 C 5.3360 -1.3660 0.0000 C.ar 1 <1> 0.0000 10 C 5.0270 -2.3170 0.0000 C.ar 1 <1> 0.0000 11 C 5.7120 -3.1020 0.0000 C.ar 1 <1> 0.0000 12 C 6.7330 -2.8930 0.0000 C.ar 1 <1> 0.0000 13 C 4.0270 -2.3170 0.0000 C.ar 1 <1> 0.0000 14 C 3.3420 -3.1020 0.0000 C.ar 1 <1> 0.0000 15 C 2.3220 -2.8930 0.0000 C.ar 1 <1> 0.0000 16 C 2.0000 -1.9020 0.0000 C.ar 1 <1> 0.0000 17 C 2.7030 -1.1340 0.0000 C.ar 1 <1> 0.0000 18 C 3.7180 -1.3660 0.0000 C.ar 1 <1> 0.0000 19 N 4.5270 -0.7780 0.0000 N.pl3 1 <1> 0.0000 20 N 7.0550 -1.9020 0.0000 N.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 5 2 5 3 4 1 6 5 6 1 7 6 7 2 8 7 8 1 9 8 9 ar 10 8 20 ar 11 9 10 ar 12 9 19 1 13 10 11 ar 14 10 13 1 15 11 12 ar 16 12 20 ar 17 13 14 ar 18 13 18 ar 19 14 15 ar 20 15 16 ar 21 16 17 ar 22 17 18 ar 23 18 19 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE SL-1 13 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 -1.8450 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -1.3450 0.0000 C.ar 1 <1> 0.0000 3 C 4.2690 -1.8450 0.0000 C.ar 1 <1> 0.0000 4 C 5.1350 -1.3450 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 -0.3450 0.0000 C.ar 1 <1> 0.0000 6 C 4.2690 0.1550 0.0000 C.ar 1 <1> 0.0000 7 C 4.2690 1.1550 0.0000 C.2 1 <1> 0.0000 8 C 5.1350 1.6550 0.0000 C.2 1 <1> 0.0000 9 N 5.1350 2.6550 0.0000 N.pl3 1 <1> 0.0000 10 O 4.2690 3.1550 0.0000 O.2 1 <1> 0.0000 11 O 6.0010 3.1550 0.0000 O.2 1 <1> 0.0000 12 O 4.2690 -2.8450 0.0000 O.3 1 <1> 0.0000 13 C 3.4030 -0.3450 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 13 ar 4 3 4 ar 5 3 12 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 6 13 ar 10 7 8 2 11 8 9 1 12 9 10 2 13 9 11 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Prodigiosin R1 31 34 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.6360 1.8810 0.0000 O.3 1 <1> 0.0000 2 C 7.6210 2.0550 0.0000 C.3 1 <1> 0.0000 3 C 6.2940 0.9420 0.0000 C.2 1 <1> 0.0000 4 C 6.8540 0.1130 0.0000 C.2 1 <1> 0.0000 5 C 6.2380 -0.6750 0.0000 C.2 1 <1> 0.0000 6 C 6.5140 -1.6370 0.0000 C.2 1 <1> 0.0000 7 C 7.4530 -1.9790 0.0000 C.2 1 <1> 0.0000 8 C 7.4180 -2.9780 0.0000 C.2 1 <1> 0.0000 9 C 6.4570 -3.2540 0.0000 C.2 1 <1> 0.0000 10 N 5.8980 -2.4250 0.0000 N.2 1 <1> 0.0000 11 N 5.2980 -0.3330 0.0000 N.pl3 1 <1> 0.0000 12 C 5.3330 0.6660 0.0000 C.2 1 <1> 0.0000 13 C 4.5450 1.2820 0.0000 C.2 1 <1> 0.0000 14 C 3.6180 0.9070 0.0000 C.2 1 <1> 0.0000 15 C 2.8090 0.3190 0.0000 C.2 1 <1> 0.0000 16 C 2.0000 0.9070 0.0000 C.2 1 <1> 0.0000 17 C 2.3090 1.8580 0.0000 C.2 1 <1> 0.0000 18 C 2.5170 2.8360 0.0000 C.3 1 <1> 0.0000 19 C 3.4330 3.2540 0.0000 C.3 1 <1> 0.0000 20 C 4.1760 2.5850 0.0000 C.3 1 <1> 0.0000 21 C 5.1270 2.8940 0.0000 C.3 1 <1> 0.0000 22 C 5.8700 2.2240 0.0000 C.3 1 <1> 0.0000 23 C 5.6620 1.2460 0.0000 C.3 1 <1> 0.0000 24 C 4.7110 0.9370 0.0000 C.3 1 <1> 0.0000 25 C 4.5030 -0.0410 0.0000 C.3 1 <1> 0.0000 26 C 3.5520 -0.3500 0.0000 C.3 1 <1> 0.0000 27 C 2.7640 -0.9660 0.0000 C.3 1 <1> 0.0000 28 C 2.9040 -1.9560 0.0000 C.3 1 <1> 0.0000 29 C 2.1160 -2.5720 0.0000 C.3 1 <1> 0.0000 30 C 3.8310 -2.3300 0.0000 C.3 1 <1> 0.0000 31 N 3.3090 1.8580 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 2 4 3 12 1 5 4 5 1 6 5 6 2 7 5 11 1 8 6 7 1 9 6 10 1 10 7 8 2 11 8 9 1 12 9 10 2 13 11 12 1 14 12 13 2 15 13 14 1 16 14 15 2 17 14 31 1 18 15 16 1 19 15 26 1 20 16 17 2 21 17 18 1 22 17 31 1 23 18 19 1 24 19 20 1 25 20 21 1 26 21 22 1 27 22 23 1 28 23 24 1 29 24 25 1 30 25 26 1 31 26 27 1 32 27 28 1 33 28 29 1 34 28 30 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Pyrrolomycin C 18 19 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 6.6240 2.8080 0.0000 Cl 1 <1> 0.0000 2 CL 7.7120 0.9240 0.0000 Cl 1 <1> 0.0000 3 CL 2.5370 -2.8080 0.0000 Cl 1 <1> 0.0000 4 CL 6.0010 -2.8080 0.0000 Cl 1 <1> 0.0000 5 O 2.5370 -0.8080 0.0000 O.3 1 <1> 0.0000 6 O 3.4030 0.6920 0.0000 O.2 1 <1> 0.0000 7 N 5.2400 1.6860 0.0000 N.pl3 1 <1> 0.0000 8 C 5.1350 0.6920 0.0000 C.2 1 <1> 0.0000 9 C 4.2690 -0.8080 0.0000 C.ar 1 <1> 0.0000 10 C 4.2690 0.1920 0.0000 C.2 1 <1> 0.0000 11 C 3.4030 -1.3080 0.0000 C.ar 1 <1> 0.0000 12 C 6.0490 0.2850 0.0000 C.2 1 <1> 0.0000 13 C 5.1350 -1.3080 0.0000 C.ar 1 <1> 0.0000 14 C 6.2180 1.8940 0.0000 C.2 1 <1> 0.0000 15 C 6.7180 1.0280 0.0000 C.2 1 <1> 0.0000 16 C 3.4030 -2.3080 0.0000 C.ar 1 <1> 0.0000 17 C 5.1350 -2.3080 0.0000 C.ar 1 <1> 0.0000 18 C 4.2690 -2.8080 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 14 1 2 2 15 1 3 3 16 1 4 4 17 1 5 5 11 1 6 6 10 2 7 7 8 1 8 7 14 1 9 8 10 1 10 8 12 2 11 9 10 1 12 9 11 ar 13 9 13 ar 14 11 16 ar 15 12 15 1 16 13 17 ar 17 14 15 2 18 16 18 ar 19 17 18 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE undecylprodigiosin 29 31 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.1080 -6.2200 0.0000 O.3 1 <1> 0.0000 2 C 7.5150 -7.1340 0.0000 C.3 1 <1> 0.0000 3 C 7.6960 -5.4110 0.0000 C.2 1 <1> 0.0000 4 C 8.6960 -5.4110 0.0000 C.2 1 <1> 0.0000 5 C 9.0050 -4.4600 0.0000 C.2 1 <1> 0.0000 6 C 9.9560 -4.1510 0.0000 C.2 1 <1> 0.0000 7 C 10.7650 -4.7390 0.0000 C.2 1 <1> 0.0000 8 C 11.5740 -4.1510 0.0000 C.2 1 <1> 0.0000 9 C 11.2650 -3.2000 0.0000 C.2 1 <1> 0.0000 10 N 10.2650 -3.2000 0.0000 N.2 1 <1> 0.0000 11 N 8.1960 -3.8720 0.0000 N.pl3 1 <1> 0.0000 12 C 7.3870 -4.4600 0.0000 C.2 1 <1> 0.0000 13 C 6.4360 -4.1510 0.0000 C.2 1 <1> 0.0000 14 C 6.2280 -3.1730 0.0000 C.2 1 <1> 0.0000 15 C 6.8980 -2.4300 0.0000 C.2 1 <1> 0.0000 16 C 6.3980 -1.5640 0.0000 C.2 1 <1> 0.0000 17 C 5.4190 -1.7720 0.0000 C.2 1 <1> 0.0000 18 C 4.6760 -1.1030 0.0000 C.3 1 <1> 0.0000 19 C 4.8840 -0.1240 0.0000 C.3 1 <1> 0.0000 20 C 4.1410 0.5450 0.0000 C.3 1 <1> 0.0000 21 C 4.3490 1.5230 0.0000 C.3 1 <1> 0.0000 22 C 3.6060 2.1920 0.0000 C.3 1 <1> 0.0000 23 C 3.8140 3.1700 0.0000 C.3 1 <1> 0.0000 24 C 3.0700 3.8390 0.0000 C.3 1 <1> 0.0000 25 C 3.2780 4.8170 0.0000 C.3 1 <1> 0.0000 26 C 2.5350 5.4860 0.0000 C.3 1 <1> 0.0000 27 C 2.7430 6.4650 0.0000 C.3 1 <1> 0.0000 28 C 2.0000 7.1340 0.0000 C.3 1 <1> 0.0000 29 N 5.3150 -2.7660 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 2 4 3 12 1 5 4 5 1 6 5 6 2 7 5 11 1 8 6 7 1 9 6 10 1 10 7 8 2 11 8 9 1 12 9 10 2 13 11 12 1 14 12 13 2 15 13 14 1 16 14 15 2 17 14 29 1 18 15 16 1 19 16 17 2 20 17 18 1 21 17 29 1 22 18 19 1 23 19 20 1 24 20 21 1 25 21 22 1 26 22 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Iromycin 22 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.1960 4.0000 0.0000 O.3 1 <1> 0.0000 2 C 7.1960 3.0000 0.0000 C.2 1 <1> 0.0000 3 C 8.0620 2.5000 0.0000 C.2 1 <1> 0.0000 4 C 8.9280 3.0000 0.0000 C.3 1 <1> 0.0000 5 C 8.0620 1.5000 0.0000 C.2 1 <1> 0.0000 6 N 7.1960 1.0000 0.0000 N.am 1 <1> 0.0000 7 C 6.3300 1.5000 0.0000 C.2 1 <1> 0.0000 8 C 5.4640 1.0000 0.0000 C.3 1 <1> 0.0000 9 C 5.4640 0.0000 0.0000 C.2 1 <1> 0.0000 10 C 4.5980 -0.5000 0.0000 C.2 1 <1> 0.0000 11 C 3.7320 0.0000 0.0000 C.3 1 <1> 0.0000 12 C 4.5980 -1.5000 0.0000 C.3 1 <1> 0.0000 13 C 3.7320 -2.0000 0.0000 C.2 1 <1> 0.0000 14 C 3.7320 -3.0000 0.0000 C.2 1 <1> 0.0000 15 C 2.8660 -3.5000 0.0000 C.3 1 <1> 0.0000 16 C 2.0000 -3.0000 0.0000 C.3 1 <1> 0.0000 17 C 2.8660 -4.5000 0.0000 C.3 1 <1> 0.0000 18 O 8.9280 1.0000 0.0000 O.2 1 <1> 0.0000 19 C 6.3300 2.5000 0.0000 C.2 1 <1> 0.0000 20 C 5.4640 3.0000 0.0000 C.3 1 <1> 0.0000 21 C 5.4640 4.0000 0.0000 C.3 1 <1> 0.0000 22 C 4.5980 4.5000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 2 3 2 19 1 4 3 4 1 5 3 5 1 6 5 6 am 7 5 18 2 8 6 7 1 9 7 8 1 10 7 19 2 11 8 9 1 12 9 10 2 13 10 11 1 14 10 12 1 15 12 13 1 16 13 14 2 17 14 15 1 18 15 16 1 19 15 17 1 20 19 20 1 21 20 21 1 22 21 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Streptorubin B 29 32 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.4630 -1.0200 0.0000 O.3 1 <1> 0.0000 2 C 8.4570 -1.1250 0.0000 C.3 1 <1> 0.0000 3 C 7.0560 -0.1060 0.0000 C.2 1 <1> 0.0000 4 C 7.5560 0.7600 0.0000 C.2 1 <1> 0.0000 5 C 6.8870 1.5030 0.0000 C.2 1 <1> 0.0000 6 C 7.0950 2.4810 0.0000 C.2 1 <1> 0.0000 7 C 8.0080 2.8880 0.0000 C.2 1 <1> 0.0000 8 C 7.9040 3.8820 0.0000 C.2 1 <1> 0.0000 9 C 6.9260 4.0900 0.0000 C.2 1 <1> 0.0000 10 N 6.4260 3.2240 0.0000 N.2 1 <1> 0.0000 11 N 5.9740 1.0960 0.0000 N.pl3 1 <1> 0.0000 12 C 6.0780 0.1010 0.0000 C.2 1 <1> 0.0000 13 C 5.3350 -0.5680 0.0000 C.2 1 <1> 0.0000 14 C 4.3840 -0.2590 0.0000 C.2 1 <1> 0.0000 15 C 3.5750 -0.8460 0.0000 C.2 1 <1> 0.0000 16 C 2.7660 -0.2590 0.0000 C.2 1 <1> 0.0000 17 C 3.0750 0.6920 0.0000 C.2 1 <1> 0.0000 18 C 3.2830 1.6700 0.0000 C.3 1 <1> 0.0000 19 C 4.2350 1.9760 0.0000 C.3 1 <1> 0.0000 20 C 5.1260 1.5220 0.0000 C.3 1 <1> 0.0000 21 C 5.1780 0.5230 0.0000 C.3 1 <1> 0.0000 22 C 5.7230 -0.3160 0.0000 C.3 1 <1> 0.0000 23 C 5.2690 -1.2070 0.0000 C.3 1 <1> 0.0000 24 C 4.3180 -1.5160 0.0000 C.3 1 <1> 0.0000 25 C 4.1100 -2.4940 0.0000 C.3 1 <1> 0.0000 26 C 3.1590 -2.8030 0.0000 C.3 1 <1> 0.0000 27 C 2.9510 -3.7810 0.0000 C.3 1 <1> 0.0000 28 C 2.0000 -4.0900 0.0000 C.3 1 <1> 0.0000 29 N 4.0750 0.6920 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 2 4 3 12 1 5 4 5 1 6 5 6 2 7 5 11 1 8 6 7 1 9 6 10 1 10 7 8 2 11 8 9 1 12 9 10 2 13 11 12 1 14 12 13 2 15 13 14 1 16 14 15 2 17 14 29 1 18 15 16 1 19 15 24 1 20 16 17 2 21 17 18 1 22 17 29 1 23 18 19 1 24 19 20 1 25 20 21 1 26 21 22 1 27 22 23 1 28 23 24 1 29 24 25 1 30 25 26 1 31 26 27 1 32 27 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE BMCHP 29 32 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.4630 -1.0200 0.0000 O.3 1 <1> 0.0000 2 C 8.4570 -1.1250 0.0000 C.3 1 <1> 0.0000 3 C 7.0560 -0.1060 0.0000 C.2 1 <1> 0.0000 4 C 7.5560 0.7600 0.0000 C.2 1 <1> 0.0000 5 C 6.8870 1.5030 0.0000 C.2 1 <1> 0.0000 6 C 7.0950 2.4810 0.0000 C.2 1 <1> 0.0000 7 C 8.0080 2.8880 0.0000 C.2 1 <1> 0.0000 8 C 7.9040 3.8820 0.0000 C.2 1 <1> 0.0000 9 C 6.9260 4.0900 0.0000 C.2 1 <1> 0.0000 10 N 6.4260 3.2240 0.0000 N.2 1 <1> 0.0000 11 N 5.9740 1.0960 0.0000 N.pl3 1 <1> 0.0000 12 C 6.0780 0.1010 0.0000 C.2 1 <1> 0.0000 13 C 5.3350 -0.5680 0.0000 C.2 1 <1> 0.0000 14 C 4.3840 -0.2590 0.0000 C.2 1 <1> 0.0000 15 C 3.5750 -0.8460 0.0000 C.2 1 <1> 0.0000 16 C 2.7660 -0.2590 0.0000 C.2 1 <1> 0.0000 17 C 3.0750 0.6920 0.0000 C.2 1 <1> 0.0000 18 C 3.2830 1.6700 0.0000 C.3 1 <1> 0.0000 19 C 4.2350 1.9760 0.0000 C.3 1 <1> 0.0000 20 C 5.1260 1.5220 0.0000 C.3 1 <1> 0.0000 21 C 5.1780 0.5230 0.0000 C.3 1 <1> 0.0000 22 C 5.7230 -0.3160 0.0000 C.3 1 <1> 0.0000 23 C 5.2690 -1.2070 0.0000 C.3 1 <1> 0.0000 24 C 4.3180 -1.5160 0.0000 C.3 1 <1> 0.0000 25 C 4.1100 -2.4940 0.0000 C.3 1 <1> 0.0000 26 C 3.1590 -2.8030 0.0000 C.3 1 <1> 0.0000 27 C 2.9510 -3.7810 0.0000 C.3 1 <1> 0.0000 28 C 2.0000 -4.0900 0.0000 C.3 1 <1> 0.0000 29 N 4.0750 0.6920 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 2 4 3 12 1 5 4 5 1 6 5 6 2 7 5 11 1 8 6 7 1 9 6 10 1 10 7 8 2 11 8 9 1 12 9 10 2 13 11 12 1 14 12 13 2 15 13 14 1 16 14 15 2 17 14 29 1 18 15 16 1 19 15 24 1 20 16 17 2 21 17 18 1 22 17 29 1 23 18 19 1 24 19 20 1 25 20 21 1 26 21 22 1 27 22 23 1 28 23 24 1 29 24 25 1 30 25 26 1 31 26 27 1 32 27 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NSC247562 29 32 1 0 0 SMALL NO_CHARGES @ATOM 1 O 0.7530 1.6040 0.0000 O.3 1 <1> 0.0000 2 C 0.6140 0.6140 0.0000 C.3 1 <1> 0.0000 3 C 1.6800 1.9790 0.0000 C.2 1 <1> 0.0000 4 C 2.5280 1.4490 0.0000 C.2 1 <1> 0.0000 5 C 3.2940 2.0920 0.0000 C.2 1 <1> 0.0000 6 C 4.2650 1.8500 0.0000 C.2 1 <1> 0.0000 7 C 5.0310 2.4930 0.0000 C.2 1 <1> 0.0000 8 C 5.8790 1.9630 0.0000 C.2 1 <1> 0.0000 9 C 5.6370 0.9920 0.0000 C.2 1 <1> 0.0000 10 N 4.6390 0.9230 0.0000 N.2 1 <1> 0.0000 11 N 2.9200 3.0190 0.0000 N.pl3 1 <1> 0.0000 12 C 1.9220 2.9490 0.0000 C.2 1 <1> 0.0000 13 C 1.2800 3.7150 0.0000 C.2 1 <1> 0.0000 14 C 1.6220 4.6550 0.0000 C.2 1 <1> 0.0000 15 C 2.5770 4.9280 0.0000 C.2 1 <1> 0.0000 16 C 2.6150 5.9210 0.0000 C.2 1 <1> 0.0000 17 C 1.6750 6.2630 0.0000 C.2 1 <1> 0.0000 18 C 1.1750 7.1300 0.0000 C.3 1 <1> 0.0000 19 C 1.3480 8.1140 0.0000 C.3 1 <1> 0.0000 20 C 2.1150 8.7570 0.0000 C.3 1 <1> 0.0000 21 C 3.1150 8.7570 0.0000 C.3 1 <1> 0.0000 22 C 3.8810 8.1140 0.0000 C.3 1 <1> 0.0000 23 C 4.0540 7.1300 0.0000 C.3 1 <1> 0.0000 24 C 3.5540 6.2630 0.0000 C.3 1 <1> 0.0000 25 C 4.1970 5.4970 0.0000 C.3 1 <1> 0.0000 26 C 5.1820 5.6710 0.0000 C.3 1 <1> 0.0000 27 C 5.8250 4.9050 0.0000 C.3 1 <1> 0.0000 28 C 6.8090 5.0790 0.0000 C.3 1 <1> 0.0000 29 N 1.0650 5.4780 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 2 4 3 12 1 5 4 5 1 6 5 6 2 7 5 11 1 8 6 7 1 9 6 10 1 10 7 8 2 11 8 9 1 12 9 10 2 13 11 12 1 14 12 13 2 15 13 14 1 16 14 15 2 17 14 29 1 18 15 16 1 19 16 17 2 20 16 24 1 21 17 18 1 22 17 29 1 23 18 19 1 24 19 20 1 25 20 21 1 26 21 22 1 27 22 23 1 28 23 24 1 29 24 25 1 30 25 26 1 31 26 27 1 32 27 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE pyrrolostatin 18 18 1 0 0 SMALL NO_CHARGES @ATOM 1 O 11.3320 -1.3900 0.0000 O.3 1 <1> 0.0000 2 C 10.5890 -2.0590 0.0000 C.2 1 <1> 0.0000 3 C 9.6380 -1.7500 0.0000 C.2 1 <1> 0.0000 4 C 9.3290 -0.7990 0.0000 C.2 1 <1> 0.0000 5 C 8.3290 -0.7990 0.0000 C.2 1 <1> 0.0000 6 C 8.0200 -1.7500 0.0000 C.2 1 <1> 0.0000 7 C 7.7410 0.0100 0.0000 C.3 1 <1> 0.0000 8 C 6.7470 -0.0940 0.0000 C.2 1 <1> 0.0000 9 C 6.1590 0.7150 0.0000 C.2 1 <1> 0.0000 10 C 6.5660 1.6280 0.0000 C.3 1 <1> 0.0000 11 C 5.1650 0.6100 0.0000 C.3 1 <1> 0.0000 12 C 4.5770 1.4190 0.0000 C.3 1 <1> 0.0000 13 C 3.5820 1.3150 0.0000 C.2 1 <1> 0.0000 14 C 2.9940 2.1240 0.0000 C.2 1 <1> 0.0000 15 C 3.4010 3.0370 0.0000 C.3 1 <1> 0.0000 16 C 2.0000 2.0190 0.0000 C.3 1 <1> 0.0000 17 N 8.8290 -2.3380 0.0000 N.pl3 1 <1> 0.0000 18 O 10.7970 -3.0370 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 18 2 4 3 4 2 5 3 17 1 6 4 5 1 7 5 6 2 8 5 7 1 9 6 17 1 10 7 8 1 11 8 9 2 12 9 10 1 13 9 11 1 14 11 12 1 15 12 13 1 16 13 14 2 17 14 15 1 18 14 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE N-Desmethyl lergotrile 20 23 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 7.1400 -2.1180 0.0000 Cl 1 <1> 0.0000 2 C 6.1440 -2.2020 0.0000 C.2 1 <1> 0.0000 3 C 5.5260 -1.4230 0.0000 C.2 1 <1> 0.0000 4 C 4.6600 -1.9230 0.0000 C.ar 1 <1> 0.0000 5 C 4.6760 -2.9650 0.0000 C.ar 1 <1> 0.0000 6 C 3.7780 -3.4920 0.0000 C.ar 1 <1> 0.0000 7 C 2.8760 -2.9720 0.0000 C.ar 1 <1> 0.0000 8 C 2.8840 -1.9300 0.0000 C.ar 1 <1> 0.0000 9 C 3.7940 -1.4230 0.0000 C.ar 1 <1> 0.0000 10 C 3.7940 -0.4230 0.0000 C.3 1 <1> 0.0000 11 C 2.8840 0.0840 0.0000 C.3 1 <1> 0.0000 12 C 2.8760 1.1250 0.0000 C.3 1 <1> 0.0000 13 C 2.0080 1.6220 0.0000 C.3 1 <1> 0.0000 14 C 2.0040 2.6220 0.0000 C.1 1 <1> 0.0000 15 N 2.0000 3.6220 0.0000 N.1 1 <1> 0.0000 16 C 3.7780 1.6460 0.0000 C.3 1 <1> 0.0000 17 N 4.6760 1.1180 0.0000 N.3 1 <1> 0.0000 18 C 4.6600 0.0770 0.0000 C.3 1 <1> 0.0000 19 C 5.5260 -0.4230 0.0000 C.3 1 <1> 0.0000 20 N 5.6640 -3.0720 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 2 3 2 20 1 4 3 4 1 5 3 19 1 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 5 20 1 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 1 14 10 11 1 15 10 18 1 16 11 12 1 17 12 13 1 18 12 16 1 19 13 14 1 20 14 15 3 21 16 17 1 22 17 18 1 23 18 19 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Carbazomycin B 18 20 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.3990 -1.3020 0.0000 O.3 1 <1> 0.0000 2 C 8.3780 -1.0980 0.0000 C.3 1 <1> 0.0000 3 C 6.7330 -0.5570 0.0000 C.ar 1 <1> 0.0000 4 C 5.7120 -0.7650 0.0000 C.ar 1 <1> 0.0000 5 C 5.0270 0.0190 0.0000 C.ar 1 <1> 0.0000 6 C 4.0270 0.0190 0.0000 C.ar 1 <1> 0.0000 7 C 3.3420 -0.7650 0.0000 C.ar 1 <1> 0.0000 8 C 2.3220 -0.5570 0.0000 C.ar 1 <1> 0.0000 9 C 2.0000 0.4340 0.0000 C.ar 1 <1> 0.0000 10 C 2.7030 1.2030 0.0000 C.ar 1 <1> 0.0000 11 C 3.7180 0.9700 0.0000 C.ar 1 <1> 0.0000 12 N 4.5270 1.5580 0.0000 N.pl3 1 <1> 0.0000 13 C 5.3360 0.9700 0.0000 C.ar 1 <1> 0.0000 14 C 6.3520 1.2030 0.0000 C.ar 1 <1> 0.0000 15 C 6.6500 2.1570 0.0000 C.3 1 <1> 0.0000 16 O 5.3920 -1.7130 0.0000 O.3 1 <1> 0.0000 17 C 7.0550 0.4340 0.0000 C.ar 1 <1> 0.0000 18 C 8.0320 0.6460 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 ar 4 3 17 ar 5 4 5 ar 6 4 16 1 7 5 6 1 8 5 13 ar 9 6 7 ar 10 6 11 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 1 16 12 13 1 17 13 14 ar 18 14 15 1 19 14 17 ar 20 17 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Pinosylvin 16 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 -2.9400 0.0000 O.3 1 <1> 0.0000 2 C 4.5980 -2.4400 0.0000 C.ar 1 <1> 0.0000 3 C 3.7320 -2.9400 0.0000 C.ar 1 <1> 0.0000 4 C 2.8660 -2.4400 0.0000 C.ar 1 <1> 0.0000 5 C 2.8660 -1.4400 0.0000 C.ar 1 <1> 0.0000 6 C 3.7320 -0.9400 0.0000 C.ar 1 <1> 0.0000 7 C 3.7320 0.0600 0.0000 C.2 1 <1> 0.0000 8 C 4.5980 0.5600 0.0000 C.2 1 <1> 0.0000 9 C 4.5980 1.5600 0.0000 C.ar 1 <1> 0.0000 10 C 3.7320 2.0600 0.0000 C.ar 1 <1> 0.0000 11 C 3.7320 3.0600 0.0000 C.ar 1 <1> 0.0000 12 C 4.5980 3.5600 0.0000 C.ar 1 <1> 0.0000 13 C 5.4640 3.0600 0.0000 C.ar 1 <1> 0.0000 14 C 5.4640 2.0600 0.0000 C.ar 1 <1> 0.0000 15 O 2.0000 -2.9400 0.0000 O.3 1 <1> 0.0000 16 C 4.5980 -1.4400 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 16 ar 4 3 4 ar 5 4 5 ar 6 4 15 1 7 5 6 ar 8 6 7 1 9 6 16 ar 10 7 8 2 11 8 9 1 12 9 10 ar 13 9 14 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Huperzine A 18 20 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.0000 -3.3690 0.0000 O.2 1 <1> 0.0000 2 C 2.8110 -2.7840 0.0000 C.2 1 <1> 0.0000 3 C 3.7630 -3.2080 0.0000 C.2 1 <1> 0.0000 4 C 4.6010 -2.5890 0.0000 C.2 1 <1> 0.0000 5 C 4.4760 -1.5550 0.0000 C.2 1 <1> 0.0000 6 C 3.5620 -1.1480 0.0000 C.2 1 <1> 0.0000 7 C 3.6670 -0.1540 0.0000 C.3 1 <1> 0.0000 8 C 6.2700 0.6540 0.0000 C.3 1 <1> 0.0000 9 C 8.1350 0.2060 0.0000 C.2 1 <1> 0.0000 10 C 8.4930 -0.7270 0.0000 C.2 1 <1> 0.0000 11 C 9.4590 -0.9860 0.0000 C.3 1 <1> 0.0000 12 C 7.7160 -1.3560 0.0000 C.3 1 <1> 0.0000 13 C 5.5330 1.6370 0.0000 C.2 1 <1> 0.0000 14 C 5.0330 2.5030 0.0000 C.2 1 <1> 0.0000 15 C 5.5330 3.3690 0.0000 C.3 1 <1> 0.0000 16 C 6.0110 -0.3120 0.0000 C.3 1 <1> 0.0000 17 N 5.7520 -1.2780 0.0000 N.3 1 <1> 0.0000 18 N 2.7100 -1.7470 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 18 am 4 3 4 2 5 4 5 1 6 5 6 2 7 5 16 1 8 6 7 1 9 6 18 1 10 7 8 1 11 8 9 1 12 8 13 1 13 9 10 2 14 10 11 1 15 10 12 1 16 12 16 1 17 13 14 2 18 13 16 1 19 14 15 1 20 16 17 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 9,10-Phenanthrenediol, 9,10-dihydro- 16 18 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6660 -2.1300 0.0000 O.3 1 <1> 0.0000 2 C 4.6660 -1.1300 0.0000 C.3 1 <1> 0.0000 3 C 3.8000 -0.6300 0.0000 C.ar 1 <1> 0.0000 4 C 2.9060 -1.1640 0.0000 C.ar 1 <1> 0.0000 5 C 2.0000 -0.6500 0.0000 C.ar 1 <1> 0.0000 6 C 2.0000 0.3910 0.0000 C.ar 1 <1> 0.0000 7 C 2.9060 0.9050 0.0000 C.ar 1 <1> 0.0000 8 C 3.8000 0.3700 0.0000 C.ar 1 <1> 0.0000 9 C 4.6660 0.8700 0.0000 C.ar 1 <1> 0.0000 10 C 4.6500 1.9120 0.0000 C.ar 1 <1> 0.0000 11 C 5.5480 2.4400 0.0000 C.ar 1 <1> 0.0000 12 C 6.4500 1.9190 0.0000 C.ar 1 <1> 0.0000 13 C 6.4420 0.8770 0.0000 C.ar 1 <1> 0.0000 14 C 5.5320 0.3700 0.0000 C.ar 1 <1> 0.0000 15 C 5.5320 -0.6300 0.0000 C.3 1 <1> 0.0000 16 O 6.3980 -1.1300 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 15 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 1 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 1 18 15 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Prodigiosin 24 26 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.4320 -4.0510 0.0000 O.3 1 <1> 0.0000 2 C 4.8390 -4.9640 0.0000 C.3 1 <1> 0.0000 3 C 5.0200 -3.2420 0.0000 C.2 1 <1> 0.0000 4 C 6.0200 -3.2420 0.0000 C.2 1 <1> 0.0000 5 C 6.3290 -2.2910 0.0000 C.2 1 <1> 0.0000 6 C 7.2800 -1.9820 0.0000 C.2 1 <1> 0.0000 7 C 8.0890 -2.5700 0.0000 C.2 1 <1> 0.0000 8 C 8.8980 -1.9820 0.0000 C.2 1 <1> 0.0000 9 C 8.5890 -1.0310 0.0000 C.2 1 <1> 0.0000 10 N 7.5890 -1.0310 0.0000 N.2 1 <1> 0.0000 11 N 5.5200 -1.7030 0.0000 N.pl3 1 <1> 0.0000 12 C 4.7110 -2.2910 0.0000 C.2 1 <1> 0.0000 13 C 3.7600 -1.9820 0.0000 C.2 1 <1> 0.0000 14 C 3.5520 -1.0040 0.0000 C.2 1 <1> 0.0000 15 C 4.2210 -0.2600 0.0000 C.2 1 <1> 0.0000 16 C 3.7210 0.6060 0.0000 C.2 1 <1> 0.0000 17 C 2.7430 0.3980 0.0000 C.2 1 <1> 0.0000 18 C 2.0000 1.0670 0.0000 C.3 1 <1> 0.0000 19 C 4.1280 1.5190 0.0000 C.3 1 <1> 0.0000 20 C 3.5400 2.3280 0.0000 C.3 1 <1> 0.0000 21 C 3.9470 3.2420 0.0000 C.3 1 <1> 0.0000 22 C 3.3590 4.0510 0.0000 C.3 1 <1> 0.0000 23 C 3.7660 4.9640 0.0000 C.3 1 <1> 0.0000 24 N 2.6390 -0.5970 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 2 4 3 12 1 5 4 5 1 6 5 6 2 7 5 11 1 8 6 7 1 9 6 10 1 10 7 8 2 11 8 9 1 12 9 10 2 13 11 12 1 14 12 13 2 15 13 14 1 16 14 15 2 17 14 24 1 18 15 16 1 19 16 17 2 20 16 19 1 21 17 18 1 22 17 24 1 23 19 20 1 24 20 21 1 25 21 22 1 26 22 23 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE N-Acetyltryptamine 15 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.9240 1.0370 0.0000 O.2 1 <1> 0.0000 2 C 7.2570 1.7810 0.0000 C.2 1 <1> 0.0000 3 C 7.5670 2.7310 0.0000 C.3 1 <1> 0.0000 4 N 6.2780 1.5750 0.0000 N.am 1 <1> 0.0000 5 C 5.9670 0.6240 0.0000 C.3 1 <1> 0.0000 6 C 4.9890 0.4180 0.0000 C.3 1 <1> 0.0000 7 C 4.6780 -0.5330 0.0000 C.2 1 <1> 0.0000 8 C 5.2620 -1.3370 0.0000 C.2 1 <1> 0.0000 9 N 4.6780 -2.1420 0.0000 N.pl3 1 <1> 0.0000 10 C 3.7320 -1.8370 0.0000 C.ar 1 <1> 0.0000 11 C 2.8660 -2.3370 0.0000 C.ar 1 <1> 0.0000 12 C 2.0000 -1.8370 0.0000 C.ar 1 <1> 0.0000 13 C 2.0000 -0.8370 0.0000 C.ar 1 <1> 0.0000 14 C 2.8660 -0.3370 0.0000 C.ar 1 <1> 0.0000 15 C 3.7320 -0.8370 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 4 am 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 7 15 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 10 15 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE indole-3-acetamide 13 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.6350 0.2280 0.0000 O.2 1 <1> 0.0000 2 C 5.9670 0.9720 0.0000 C.2 1 <1> 0.0000 3 C 4.9890 0.7660 0.0000 C.3 1 <1> 0.0000 4 C 4.6780 -0.1850 0.0000 C.2 1 <1> 0.0000 5 C 5.2620 -0.9900 0.0000 C.2 1 <1> 0.0000 6 N 4.6780 -1.7940 0.0000 N.pl3 1 <1> 0.0000 7 C 3.7320 -1.4900 0.0000 C.ar 1 <1> 0.0000 8 C 2.8660 -1.9900 0.0000 C.ar 1 <1> 0.0000 9 C 2.0000 -1.4900 0.0000 C.ar 1 <1> 0.0000 10 C 2.0000 -0.4900 0.0000 C.ar 1 <1> 0.0000 11 C 2.8660 0.0100 0.0000 C.ar 1 <1> 0.0000 12 C 3.7320 -0.4900 0.0000 C.ar 1 <1> 0.0000 13 N 6.2780 1.9220 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 13 am 4 3 4 1 5 4 5 2 6 4 12 1 7 5 6 1 8 6 7 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Indole-3-carboxylic acid 12 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.9670 1.3830 0.0000 O.3 1 <1> 0.0000 2 C 4.9890 1.1770 0.0000 C.2 1 <1> 0.0000 3 C 4.6780 0.2260 0.0000 C.2 1 <1> 0.0000 4 C 5.2620 -0.5780 0.0000 C.2 1 <1> 0.0000 5 N 4.6780 -1.3830 0.0000 N.pl3 1 <1> 0.0000 6 C 3.7320 -1.0780 0.0000 C.ar 1 <1> 0.0000 7 C 2.8660 -1.5780 0.0000 C.ar 1 <1> 0.0000 8 C 2.0000 -1.0780 0.0000 C.ar 1 <1> 0.0000 9 C 2.0000 -0.0780 0.0000 C.ar 1 <1> 0.0000 10 C 2.8660 0.4220 0.0000 C.ar 1 <1> 0.0000 11 C 3.7320 -0.0780 0.0000 C.ar 1 <1> 0.0000 12 O 4.3210 1.9210 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 12 2 4 3 4 2 5 3 11 1 6 4 5 1 7 5 6 1 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Cid 151518 14 15 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.4660 -1.0530 0.0000 O.3 1 <1> 0.0000 2 C 6.0590 -1.9670 0.0000 C.3 1 <1> 0.0000 3 C 5.8780 -0.2440 0.0000 C.2 1 <1> 0.0000 4 C 6.1870 0.7070 0.0000 C.2 1 <1> 0.0000 5 C 7.1380 1.0160 0.0000 C.2 1 <1> 0.0000 6 O 7.8810 0.3470 0.0000 O.2 1 <1> 0.0000 7 N 5.3780 1.2950 0.0000 N.pl3 1 <1> 0.0000 8 C 4.5690 0.7070 0.0000 C.2 1 <1> 0.0000 9 C 3.6180 1.0160 0.0000 C.2 1 <1> 0.0000 10 C 3.3090 1.9670 0.0000 C.2 1 <1> 0.0000 11 C 2.3090 1.9670 0.0000 C.2 1 <1> 0.0000 12 C 2.0000 1.0160 0.0000 C.2 1 <1> 0.0000 13 N 2.8090 0.4280 0.0000 N.pl3 1 <1> 0.0000 14 C 4.8780 -0.2440 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 2 4 3 14 1 5 4 5 1 6 4 7 1 7 5 6 2 8 7 8 1 9 8 9 1 10 8 14 2 11 9 10 2 12 9 13 1 13 10 11 1 14 11 12 2 15 12 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE indoleacetic acid 13 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.2780 2.0890 0.0000 O.3 1 <1> 0.0000 2 C 5.9670 1.1390 0.0000 C.2 1 <1> 0.0000 3 C 4.9890 0.9320 0.0000 C.3 1 <1> 0.0000 4 C 4.6780 -0.0180 0.0000 C.2 1 <1> 0.0000 5 C 5.2620 -0.8230 0.0000 C.2 1 <1> 0.0000 6 N 4.6780 -1.6280 0.0000 N.pl3 1 <1> 0.0000 7 C 3.7320 -1.3230 0.0000 C.ar 1 <1> 0.0000 8 C 2.8660 -1.8230 0.0000 C.ar 1 <1> 0.0000 9 C 2.0000 -1.3230 0.0000 C.ar 1 <1> 0.0000 10 C 2.0000 -0.3230 0.0000 C.ar 1 <1> 0.0000 11 C 2.8660 0.1770 0.0000 C.ar 1 <1> 0.0000 12 C 3.7320 -0.3230 0.0000 C.ar 1 <1> 0.0000 13 O 6.6350 0.3940 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 13 2 4 3 4 1 5 4 5 2 6 4 12 1 7 5 6 1 8 6 7 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE chlorohydroquinone 9 9 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 2.0000 1.0000 0.0000 Cl 1 <1> 0.0000 2 O 3.7320 2.0000 0.0000 O.3 1 <1> 0.0000 3 O 3.7320 -2.0000 0.0000 O.3 1 <1> 0.0000 4 C 3.7320 1.0000 0.0000 C.ar 1 <1> 0.0000 5 C 3.7320 -1.0000 0.0000 C.ar 1 <1> 0.0000 6 C 2.8660 0.5000 0.0000 C.ar 1 <1> 0.0000 7 C 2.8660 -0.5000 0.0000 C.ar 1 <1> 0.0000 8 C 4.5980 0.5000 0.0000 C.ar 1 <1> 0.0000 9 C 4.5980 -0.5000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 6 1 2 2 4 1 3 3 5 1 4 4 6 ar 5 4 8 ar 6 5 7 ar 7 5 9 ar 8 6 7 ar 9 8 9 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-Aminophenol 8 8 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.3450 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -0.1550 0.0000 C.ar 1 <1> 0.0000 3 C 3.4030 -1.1550 0.0000 C.ar 1 <1> 0.0000 4 C 4.2690 -1.6550 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 -1.1550 0.0000 C.ar 1 <1> 0.0000 6 C 5.1350 -0.1550 0.0000 C.ar 1 <1> 0.0000 7 C 4.2690 0.3450 0.0000 C.ar 1 <1> 0.0000 8 N 4.2690 1.3450 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE cadaverine 7 6 1 0 0 SMALL NO_CHARGES @ATOM 1 N 2.5370 0.0600 0.0000 N.3 1 <1> 0.0000 2 C 3.4030 0.5600 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 0.0600 0.0000 C.3 1 <1> 0.0000 4 C 5.1350 0.5600 0.0000 C.3 1 <1> 0.0000 5 C 6.0010 0.0600 0.0000 C.3 1 <1> 0.0000 6 C 6.8670 0.5600 0.0000 C.3 1 <1> 0.0000 7 N 7.7330 0.0600 0.0000 N.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE pyrocatechol 8 8 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 1.3450 0.0000 O.3 1 <1> 0.0000 2 C 4.2690 0.3450 0.0000 C.ar 1 <1> 0.0000 3 C 5.1350 -0.1550 0.0000 C.ar 1 <1> 0.0000 4 C 5.1350 -1.1550 0.0000 C.ar 1 <1> 0.0000 5 C 4.2690 -1.6550 0.0000 C.ar 1 <1> 0.0000 6 C 3.4030 -1.1550 0.0000 C.ar 1 <1> 0.0000 7 C 3.4030 -0.1550 0.0000 C.ar 1 <1> 0.0000 8 O 2.5370 0.3450 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 1,3-Adamantanediol 12 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.6730 1.5250 0.0000 O.3 1 <1> 0.0000 2 C 3.6730 0.5250 0.0000 C.3 1 <1> 0.0000 3 C 2.9820 -0.3130 0.0000 C.3 1 <1> 0.0000 4 C 2.9820 -1.3580 0.0000 C.3 1 <1> 0.0000 5 C 2.0000 -1.4060 0.0000 C.3 1 <1> 0.0000 6 C 2.8370 -0.9230 0.0000 C.3 1 <1> 0.0000 7 C 3.6730 -1.2260 0.0000 C.3 1 <1> 0.0000 8 C 4.5090 -0.9230 0.0000 C.3 1 <1> 0.0000 9 O 5.2160 -1.6300 0.0000 O.3 1 <1> 0.0000 10 C 3.8880 -1.8350 0.0000 C.3 1 <1> 0.0000 11 C 2.8370 0.0420 0.0000 C.3 1 <1> 0.0000 12 C 4.5090 0.0420 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 11 1 4 2 12 1 5 3 4 1 6 4 5 1 7 4 10 1 8 5 6 1 9 6 7 1 10 6 11 1 11 7 8 1 12 8 9 1 13 8 10 1 14 8 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE c0935 6 5 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.7500 0.0000 O.3 1 <1> 0.0000 2 N 3.4030 0.2500 0.0000 N.3 1 <1> 0.0000 3 C 4.2690 0.7500 0.0000 C.3 1 <1> 0.0000 4 C 5.1350 0.2500 0.0000 C.3 1 <1> 0.0000 5 C 5.1350 -0.7500 0.0000 C.3 1 <1> 0.0000 6 C 6.0010 0.7500 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Tyrosol 10 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7320 2.7500 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 1.7500 0.0000 C.3 1 <1> 0.0000 3 C 2.8660 1.2500 0.0000 C.3 1 <1> 0.0000 4 C 2.8660 0.2500 0.0000 C.ar 1 <1> 0.0000 5 C 2.0000 -0.2500 0.0000 C.ar 1 <1> 0.0000 6 C 2.0000 -1.2500 0.0000 C.ar 1 <1> 0.0000 7 C 2.8660 -1.7500 0.0000 C.ar 1 <1> 0.0000 8 C 3.7320 -1.2500 0.0000 C.ar 1 <1> 0.0000 9 O 2.8660 -2.7500 0.0000 O.3 1 <1> 0.0000 10 C 3.7320 -0.2500 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 ar 5 4 10 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 7 9 1 10 8 10 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Prop-2-enimidamide 5 4 1 0 0 SMALL NO_CHARGES @ATOM 1 N 4.5980 0.5950 0.0000 N.pl3 1 <1> 0.0000 2 C 3.7320 0.0950 0.0000 C.2 1 <1> 0.0000 3 C 2.8660 0.5950 0.0000 C.2 1 <1> 0.0000 4 C 2.0000 0.0950 0.0000 C.2 1 <1> 0.0000 5 N 3.7320 -0.9050 0.0000 N.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 5 2 4 3 4 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Piperafizine B 22 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 1.0000 0.0000 O.2 1 <1> 0.0000 2 C 3.7320 0.5000 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 -0.5000 0.0000 C.2 1 <1> 0.0000 4 C 2.8660 -1.0000 0.0000 C.2 1 <1> 0.0000 5 C 2.8660 -2.0000 0.0000 C.ar 1 <1> 0.0000 6 C 2.0000 -2.5000 0.0000 C.ar 1 <1> 0.0000 7 C 2.0000 -3.5000 0.0000 C.ar 1 <1> 0.0000 8 C 2.8660 -4.0000 0.0000 C.ar 1 <1> 0.0000 9 C 3.7320 -3.5000 0.0000 C.ar 1 <1> 0.0000 10 C 3.7320 -2.5000 0.0000 C.ar 1 <1> 0.0000 11 N 4.5980 -1.0000 0.0000 N.am 1 <1> 0.0000 12 C 5.4640 -0.5000 0.0000 C.2 1 <1> 0.0000 13 C 5.4640 0.5000 0.0000 C.2 1 <1> 0.0000 14 C 6.3300 1.0000 0.0000 C.2 1 <1> 0.0000 15 C 6.3300 2.0000 0.0000 C.ar 1 <1> 0.0000 16 C 7.1960 2.5000 0.0000 C.ar 1 <1> 0.0000 17 C 7.1960 3.5000 0.0000 C.ar 1 <1> 0.0000 18 C 6.3300 4.0000 0.0000 C.ar 1 <1> 0.0000 19 C 5.4640 3.5000 0.0000 C.ar 1 <1> 0.0000 20 C 5.4640 2.5000 0.0000 C.ar 1 <1> 0.0000 21 O 6.3300 -1.0000 0.0000 O.2 1 <1> 0.0000 22 N 4.5980 1.0000 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 22 am 4 3 4 2 5 3 11 1 6 4 5 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 am 14 12 13 1 15 12 21 2 16 13 14 2 17 13 22 1 18 14 15 1 19 15 16 ar 20 15 20 ar 21 16 17 ar 22 17 18 ar 23 18 19 ar 24 19 20 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE PYRROLE-2-CARBOXYLIC ACID 8 8 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.3120 0.5280 0.0000 O.3 1 <1> 0.0000 2 C 4.5690 -0.1410 0.0000 C.2 1 <1> 0.0000 3 C 3.6180 0.1680 0.0000 C.2 1 <1> 0.0000 4 C 3.3090 1.1190 0.0000 C.2 1 <1> 0.0000 5 C 2.3090 1.1190 0.0000 C.2 1 <1> 0.0000 6 C 2.0000 0.1680 0.0000 C.2 1 <1> 0.0000 7 N 2.8090 -0.4200 0.0000 N.pl3 1 <1> 0.0000 8 O 4.7770 -1.1190 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 8 2 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 6 7 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 4-Thiouracil 8 8 1 0 0 SMALL NO_CHARGES @ATOM 1 S 5.4640 -0.6900 0.0000 S.2 1 <1> 0.0000 2 C 4.5980 -0.1900 0.0000 C.2 1 <1> 0.0000 3 C 4.5980 0.8100 0.0000 C.2 1 <1> 0.0000 4 C 3.7320 1.3100 0.0000 C.2 1 <1> 0.0000 5 N 2.8660 0.8100 0.0000 N.am 1 <1> 0.0000 6 C 2.8660 -0.1900 0.0000 C.2 1 <1> 0.0000 7 O 2.0000 -0.6900 0.0000 O.2 1 <1> 0.0000 8 N 3.7320 -0.6900 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 8 am 4 3 4 2 5 4 5 1 6 5 6 am 7 6 7 2 8 6 8 am @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Albonoursin 19 20 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3300 -0.2500 0.0000 O.2 1 <1> 0.0000 2 C 5.4640 0.2500 0.0000 C.2 1 <1> 0.0000 3 C 5.4640 1.2500 0.0000 C.2 1 <1> 0.0000 4 C 6.3300 1.7500 0.0000 C.2 1 <1> 0.0000 5 C 6.3300 2.7500 0.0000 C.3 1 <1> 0.0000 6 C 5.4640 3.2500 0.0000 C.3 1 <1> 0.0000 7 C 7.1960 3.2500 0.0000 C.3 1 <1> 0.0000 8 N 4.5980 1.7500 0.0000 N.am 1 <1> 0.0000 9 C 3.7320 1.2500 0.0000 C.2 1 <1> 0.0000 10 C 3.7320 0.2500 0.0000 C.2 1 <1> 0.0000 11 C 2.8660 -0.2500 0.0000 C.2 1 <1> 0.0000 12 C 2.8660 -1.2500 0.0000 C.ar 1 <1> 0.0000 13 C 3.7320 -1.7500 0.0000 C.ar 1 <1> 0.0000 14 C 3.7320 -2.7500 0.0000 C.ar 1 <1> 0.0000 15 C 2.8660 -3.2500 0.0000 C.ar 1 <1> 0.0000 16 C 2.0000 -2.7500 0.0000 C.ar 1 <1> 0.0000 17 C 2.0000 -1.7500 0.0000 C.ar 1 <1> 0.0000 18 O 2.8660 1.7500 0.0000 O.2 1 <1> 0.0000 19 N 4.5980 -0.2500 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 19 am 4 3 4 2 5 3 8 1 6 4 5 1 7 5 6 1 8 5 7 1 9 8 9 am 10 9 10 1 11 9 18 2 12 10 11 2 13 10 19 1 14 11 12 1 15 12 13 ar 16 12 17 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Tryptophol 12 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.2780 2.0890 0.0000 O.3 1 <1> 0.0000 2 C 5.9670 1.1390 0.0000 C.3 1 <1> 0.0000 3 C 4.9890 0.9320 0.0000 C.3 1 <1> 0.0000 4 C 4.6780 -0.0180 0.0000 C.2 1 <1> 0.0000 5 C 5.2620 -0.8230 0.0000 C.2 1 <1> 0.0000 6 N 4.6780 -1.6280 0.0000 N.pl3 1 <1> 0.0000 7 C 3.7320 -1.3230 0.0000 C.ar 1 <1> 0.0000 8 C 2.8660 -1.8230 0.0000 C.ar 1 <1> 0.0000 9 C 2.0000 -1.3230 0.0000 C.ar 1 <1> 0.0000 10 C 2.0000 -0.3230 0.0000 C.ar 1 <1> 0.0000 11 C 2.8660 0.1770 0.0000 C.ar 1 <1> 0.0000 12 C 3.7320 -0.3230 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 12 1 6 5 6 1 7 6 7 1 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Cyanocycline A 31 36 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.1550 2.6140 0.0000 O.3 1 <1> 0.0000 2 C 8.7380 1.8090 0.0000 C.3 1 <1> 0.0000 3 C 8.1550 1.0040 0.0000 C.3 1 <1> 0.0000 4 N 7.2080 1.3090 0.0000 N.3 1 <1> 0.0000 5 C 6.3420 0.8090 0.0000 C.3 1 <1> 0.0000 6 C 6.3580 -0.2320 0.0000 C.2 1 <1> 0.0000 7 C 7.3100 -0.7530 0.0000 C.2 1 <1> 0.0000 8 C 7.3270 -1.8380 0.0000 C.2 1 <1> 0.0000 9 C 8.1990 -2.3280 0.0000 C.3 1 <1> 0.0000 10 C 6.3920 -2.3880 0.0000 C.2 1 <1> 0.0000 11 C 5.4520 -1.8450 0.0000 C.2 1 <1> 0.0000 12 O 4.5840 -2.3420 0.0000 O.2 1 <1> 0.0000 13 O 6.3950 -3.3880 0.0000 O.3 1 <1> 0.0000 14 C 7.2630 -3.8840 0.0000 C.3 1 <1> 0.0000 15 O 8.1660 -0.2360 0.0000 O.2 1 <1> 0.0000 16 C 5.4600 -0.7600 0.0000 C.2 1 <1> 0.0000 17 C 4.5580 -0.2390 0.0000 C.3 1 <1> 0.0000 18 C 3.6900 -0.7360 0.0000 C.3 1 <1> 0.0000 19 O 2.8260 -0.2320 0.0000 O.3 1 <1> 0.0000 20 N 4.5660 0.8020 0.0000 N.3 1 <1> 0.0000 21 C 3.9660 2.5100 0.0000 C.3 1 <1> 0.0000 22 C 2.9830 2.6940 0.0000 C.1 1 <1> 0.0000 23 N 2.0000 2.8790 0.0000 N.1 1 <1> 0.0000 24 C 5.1440 3.8840 0.0000 C.3 1 <1> 0.0000 25 C 6.1330 3.7810 0.0000 C.3 1 <1> 0.0000 26 C 6.3420 2.8090 0.0000 C.3 1 <1> 0.0000 27 C 5.4760 2.3090 0.0000 C.3 1 <1> 0.0000 28 N 4.7390 2.9760 0.0000 N.3 1 <1> 0.0000 29 C 3.7890 3.2870 0.0000 C.3 1 <1> 0.0000 30 C 5.4760 1.3090 0.0000 C.3 1 <1> 0.0000 31 C 7.2080 2.3090 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 31 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 31 1 7 5 6 1 8 5 30 1 9 6 7 1 10 6 16 2 11 7 8 1 12 7 15 2 13 8 9 1 14 8 10 2 15 10 11 1 16 10 13 1 17 11 12 2 18 11 16 1 19 13 14 1 20 16 17 1 21 17 18 1 22 17 20 1 23 18 19 1 24 20 21 1 25 20 30 1 26 21 22 1 27 21 24 1 28 22 23 3 29 24 25 1 30 24 28 1 31 25 26 1 32 26 27 1 33 26 31 1 34 27 28 1 35 27 30 1 36 28 29 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Medermycin 32 36 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4680 -1.7770 0.0000 O.3 1 <1> 0.0000 2 C 4.6040 -2.2810 0.0000 C.3 1 <1> 0.0000 3 C 4.6080 -3.2810 0.0000 C.3 1 <1> 0.0000 4 C 3.7360 -1.7840 0.0000 C.3 1 <1> 0.0000 5 C 3.7320 -0.7840 0.0000 C.3 1 <1> 0.0000 6 C 4.5960 -0.2810 0.0000 C.3 1 <1> 0.0000 7 N 2.8640 -0.2870 0.0000 N.3 1 <1> 0.0000 8 C 2.0000 -0.7910 0.0000 C.3 1 <1> 0.0000 9 C 2.8600 0.7130 0.0000 C.3 1 <1> 0.0000 10 O 2.8720 -2.2870 0.0000 O.3 1 <1> 0.0000 11 C 5.4640 -0.7770 0.0000 C.3 1 <1> 0.0000 12 C 6.3280 -0.2740 0.0000 C.ar 1 <1> 0.0000 13 C 6.3280 0.7680 0.0000 C.ar 1 <1> 0.0000 14 C 7.2340 1.2820 0.0000 C.ar 1 <1> 0.0000 15 C 8.1280 0.7470 0.0000 C.ar 1 <1> 0.0000 16 C 8.9940 1.2470 0.0000 C.2 1 <1> 0.0000 17 C 9.8600 0.7470 0.0000 C.2 1 <1> 0.0000 18 C 9.8600 -0.2530 0.0000 C.2 1 <1> 0.0000 19 C 8.9940 -0.7530 0.0000 C.2 1 <1> 0.0000 20 O 8.9940 -1.7530 0.0000 O.2 1 <1> 0.0000 21 C 10.7540 -0.7880 0.0000 C.3 1 <1> 0.0000 22 C 10.7430 -1.7880 0.0000 C.3 1 <1> 0.0000 23 O 11.6600 -0.2740 0.0000 O.3 1 <1> 0.0000 24 C 11.6600 0.7680 0.0000 C.3 1 <1> 0.0000 25 C 12.4230 1.4680 0.0000 C.3 1 <1> 0.0000 26 C 11.9930 2.4110 0.0000 C.2 1 <1> 0.0000 27 O 12.4870 3.2810 0.0000 O.2 1 <1> 0.0000 28 O 10.9640 2.2960 0.0000 O.3 1 <1> 0.0000 29 C 10.7540 1.2820 0.0000 C.3 1 <1> 0.0000 30 O 8.9940 2.2470 0.0000 O.2 1 <1> 0.0000 31 C 8.1280 -0.2530 0.0000 C.ar 1 <1> 0.0000 32 C 7.2340 -0.7880 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 10 1 7 5 6 1 8 5 7 1 9 6 11 1 10 7 8 1 11 7 9 1 12 11 12 1 13 12 13 ar 14 12 32 ar 15 13 14 ar 16 14 15 ar 17 15 16 1 18 15 31 ar 19 16 17 1 20 16 30 2 21 17 18 2 22 17 29 1 23 18 19 1 24 18 21 1 25 19 20 2 26 19 31 1 27 21 22 1 28 21 23 1 29 23 24 1 30 24 25 1 31 24 29 1 32 25 26 1 33 26 27 2 34 26 28 1 35 28 29 1 36 31 32 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Streptophenazine A 31 33 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.1460 0.5450 0.0000 O.3 1 <1> 0.0000 2 C 7.2750 1.0350 0.0000 C.3 1 <1> 0.0000 3 C 6.4140 0.5250 0.0000 C.3 1 <1> 0.0000 4 C 5.5430 1.0150 0.0000 C.2 1 <1> 0.0000 5 O 4.6820 0.5050 0.0000 O.2 1 <1> 0.0000 6 O 5.5310 2.0150 0.0000 O.3 1 <1> 0.0000 7 C 4.6590 2.5040 0.0000 C.3 1 <1> 0.0000 8 C 6.4260 -0.4750 0.0000 C.ar 1 <1> 0.0000 9 C 7.3320 -0.9890 0.0000 C.ar 1 <1> 0.0000 10 C 7.3320 -2.0310 0.0000 C.ar 1 <1> 0.0000 11 C 6.4260 -2.5450 0.0000 C.ar 1 <1> 0.0000 12 C 5.5320 -2.0100 0.0000 C.ar 1 <1> 0.0000 13 N 4.6660 -2.5100 0.0000 N.ar 1 <1> 0.0000 14 C 3.8000 -2.0100 0.0000 C.ar 1 <1> 0.0000 15 C 2.9060 -2.5450 0.0000 C.ar 1 <1> 0.0000 16 C 2.9180 -3.5440 0.0000 C.2 1 <1> 0.0000 17 O 3.7890 -4.0350 0.0000 O.2 1 <1> 0.0000 18 O 2.0570 -4.0540 0.0000 O.3 1 <1> 0.0000 19 C 2.0690 -5.0540 0.0000 C.3 1 <1> 0.0000 20 C 2.0000 -2.0310 0.0000 C.ar 1 <1> 0.0000 21 C 2.0000 -0.9890 0.0000 C.ar 1 <1> 0.0000 22 C 2.9060 -0.4750 0.0000 C.ar 1 <1> 0.0000 23 C 3.8000 -1.0100 0.0000 C.ar 1 <1> 0.0000 24 N 4.6660 -0.5100 0.0000 N.ar 1 <1> 0.0000 25 C 5.5320 -1.0100 0.0000 C.ar 1 <1> 0.0000 26 C 7.2630 2.0350 0.0000 C.3 1 <1> 0.0000 27 C 8.1230 2.5450 0.0000 C.3 1 <1> 0.0000 28 C 8.1120 3.5440 0.0000 C.3 1 <1> 0.0000 29 C 8.9720 4.0540 0.0000 C.3 1 <1> 0.0000 30 C 9.8440 3.5640 0.0000 C.3 1 <1> 0.0000 31 C 8.9600 5.0540 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 26 1 4 3 4 1 5 3 8 1 6 4 5 2 7 4 6 1 8 6 7 1 9 8 9 ar 10 8 25 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 12 25 ar 16 13 14 ar 17 14 15 ar 18 14 23 ar 19 15 16 1 20 15 20 ar 21 16 17 2 22 16 18 1 23 18 19 1 24 20 21 ar 25 21 22 ar 26 22 23 ar 27 23 24 ar 28 24 25 ar 29 26 27 1 30 27 28 1 31 28 29 1 32 29 30 1 33 29 31 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 10-Deoxymethymycin 32 33 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5980 0.2500 0.0000 O.3 1 <1> 0.0000 2 C 4.5980 1.2500 0.0000 C.3 1 <1> 0.0000 3 C 3.7320 1.7500 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 2.7500 0.0000 C.3 1 <1> 0.0000 5 C 4.5980 3.2500 0.0000 C.3 1 <1> 0.0000 6 C 5.4640 2.7500 0.0000 C.3 1 <1> 0.0000 7 C 6.3300 3.2500 0.0000 C.3 1 <1> 0.0000 8 N 2.8660 3.2500 0.0000 N.3 1 <1> 0.0000 9 C 2.0000 2.7500 0.0000 C.3 1 <1> 0.0000 10 C 2.8660 4.2500 0.0000 C.3 1 <1> 0.0000 11 O 2.8660 1.2500 0.0000 O.3 1 <1> 0.0000 12 O 5.4640 1.7500 0.0000 O.3 1 <1> 0.0000 13 C 5.4640 -0.2500 0.0000 C.3 1 <1> 0.0000 14 C 6.3300 0.2500 0.0000 C.3 1 <1> 0.0000 15 C 7.1960 -0.2500 0.0000 C.2 1 <1> 0.0000 16 O 8.0620 0.2500 0.0000 O.2 1 <1> 0.0000 17 O 7.1960 -1.2500 0.0000 O.3 1 <1> 0.0000 18 C 8.0620 -1.7500 0.0000 C.3 1 <1> 0.0000 19 C 8.9280 -1.2500 0.0000 C.3 1 <1> 0.0000 20 C 9.7940 -1.7500 0.0000 C.3 1 <1> 0.0000 21 C 8.0620 -2.7500 0.0000 C.3 1 <1> 0.0000 22 C 8.9280 -3.2500 0.0000 C.3 1 <1> 0.0000 23 C 7.1960 -3.2500 0.0000 C.2 1 <1> 0.0000 24 C 6.3300 -2.7500 0.0000 C.2 1 <1> 0.0000 25 C 5.4640 -3.2500 0.0000 C.2 1 <1> 0.0000 26 C 4.5980 -2.7500 0.0000 C.3 1 <1> 0.0000 27 C 3.7320 -3.2500 0.0000 C.3 1 <1> 0.0000 28 C 4.5980 -1.7500 0.0000 C.3 1 <1> 0.0000 29 O 5.4640 -4.2500 0.0000 O.2 1 <1> 0.0000 30 C 6.3300 1.2500 0.0000 C.3 1 <1> 0.0000 31 C 5.4640 -1.2500 0.0000 C.3 1 <1> 0.0000 32 C 6.4640 -1.2500 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 13 1 3 2 3 1 4 2 12 1 5 3 4 1 6 3 11 1 7 4 5 1 8 4 8 1 9 5 6 1 10 6 7 1 11 6 12 1 12 8 9 1 13 8 10 1 14 13 14 1 15 13 31 1 16 14 15 1 17 14 30 1 18 15 16 2 19 15 17 1 20 17 18 1 21 18 19 1 22 18 21 1 23 19 20 1 24 21 22 1 25 21 23 1 26 23 24 2 27 24 25 1 28 25 26 1 29 25 29 2 30 26 27 1 31 26 28 1 32 28 31 1 33 31 32 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CHEMBL1268 26 28 1 0 0 SMALL NO_CHARGES @ATOM 1 S 8.9760 3.2090 0.0000 S.3 1 <1> 0.0000 2 C 9.6450 3.9520 0.0000 C.2 1 <1> 0.0000 3 N 9.1450 4.8180 0.0000 N.am 1 <1> 0.0000 4 C 8.1670 4.6100 0.0000 C.2 1 <1> 0.0000 5 O 7.4240 5.2790 0.0000 O.2 1 <1> 0.0000 6 O 10.6390 3.8480 0.0000 O.2 1 <1> 0.0000 7 C 8.0620 3.6160 0.0000 C.3 1 <1> 0.0000 8 C 7.1960 3.1160 0.0000 C.3 1 <1> 0.0000 9 C 7.1960 2.1160 0.0000 C.ar 1 <1> 0.0000 10 C 6.3300 1.6160 0.0000 C.ar 1 <1> 0.0000 11 C 6.3300 0.6160 0.0000 C.ar 1 <1> 0.0000 12 C 7.1960 0.1160 0.0000 C.ar 1 <1> 0.0000 13 C 8.0620 0.6160 0.0000 C.ar 1 <1> 0.0000 14 O 7.1960 -0.8840 0.0000 O.3 1 <1> 0.0000 15 C 6.3300 -1.3840 0.0000 C.3 1 <1> 0.0000 16 C 6.3300 -2.3840 0.0000 C.3 1 <1> 0.0000 17 C 5.4640 -2.8840 0.0000 C.ar 1 <1> 0.0000 18 C 5.4640 -3.8840 0.0000 C.ar 1 <1> 0.0000 19 C 4.5980 -4.3840 0.0000 C.ar 1 <1> 0.0000 20 C 3.7320 -3.8840 0.0000 C.ar 1 <1> 0.0000 21 C 2.8660 -4.3840 0.0000 C.2 1 <1> 0.0000 22 C 2.8660 -5.3840 0.0000 C.3 1 <1> 0.0000 23 O 2.0000 -3.8840 0.0000 O.2 1 <1> 0.0000 24 C 3.7320 -2.8840 0.0000 C.ar 1 <1> 0.0000 25 N 4.5980 -2.3840 0.0000 N.ar 1 <1> 0.0000 26 C 8.0620 1.6160 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 7 1 3 2 3 am 4 2 6 2 5 3 4 am 6 4 5 2 7 4 7 1 8 7 8 1 9 8 9 1 10 9 10 ar 11 9 26 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 12 14 1 16 13 26 ar 17 14 15 1 18 15 16 1 19 16 17 1 20 17 18 ar 21 17 25 ar 22 18 19 ar 23 19 20 ar 24 20 21 1 25 20 24 ar 26 21 22 1 27 21 23 2 28 24 25 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Sesaminone 27 31 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.5040 -1.4270 0.0000 O.3 1 <1> 0.0000 2 C 5.8350 -0.6840 0.0000 C.3 1 <1> 0.0000 3 C 6.3350 0.1820 0.0000 C.3 1 <1> 0.0000 4 C 5.9280 1.0950 0.0000 C.2 1 <1> 0.0000 5 C 4.9340 1.2000 0.0000 C.ar 1 <1> 0.0000 6 C 4.3460 0.3910 0.0000 C.ar 1 <1> 0.0000 7 C 3.3510 0.4950 0.0000 C.ar 1 <1> 0.0000 8 C 2.9450 1.4090 0.0000 C.ar 1 <1> 0.0000 9 C 3.5320 2.2180 0.0000 C.ar 1 <1> 0.0000 10 O 2.9460 3.0210 0.0000 O.3 1 <1> 0.0000 11 C 2.0010 2.7130 0.0000 C.3 1 <1> 0.0000 12 O 2.0000 1.7190 0.0000 O.3 1 <1> 0.0000 13 C 4.5270 2.1130 0.0000 C.ar 1 <1> 0.0000 14 O 6.5160 1.9040 0.0000 O.2 1 <1> 0.0000 15 C 7.3130 -0.0260 0.0000 C.3 1 <1> 0.0000 16 C 8.0560 0.6430 0.0000 C.3 1 <1> 0.0000 17 O 7.8480 1.6210 0.0000 O.3 1 <1> 0.0000 18 C 7.4180 -1.0210 0.0000 C.3 1 <1> 0.0000 19 C 8.2840 -1.5210 0.0000 C.ar 1 <1> 0.0000 20 C 8.2840 -2.5210 0.0000 C.ar 1 <1> 0.0000 21 C 9.1500 -3.0210 0.0000 C.ar 1 <1> 0.0000 22 C 10.0160 -2.5210 0.0000 C.ar 1 <1> 0.0000 23 C 10.0160 -1.5210 0.0000 C.ar 1 <1> 0.0000 24 O 10.9620 -1.2160 0.0000 O.3 1 <1> 0.0000 25 C 11.5460 -2.0210 0.0000 C.3 1 <1> 0.0000 26 O 10.9620 -2.8250 0.0000 O.3 1 <1> 0.0000 27 C 9.1500 -1.0210 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 18 1 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 4 14 2 8 5 6 ar 9 5 13 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 8 12 1 14 9 10 1 15 9 13 ar 16 10 11 1 17 11 12 1 18 15 16 1 19 15 18 1 20 16 17 1 21 18 19 1 22 19 20 ar 23 19 27 ar 24 20 21 ar 25 21 22 ar 26 22 23 ar 27 22 26 1 28 23 24 1 29 23 27 ar 30 24 25 1 31 25 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Porothramycin B 26 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.8550 1.6330 0.0000 O.3 1 <1> 0.0000 2 C 8.4180 2.4590 0.0000 C.3 1 <1> 0.0000 3 C 8.2890 0.7320 0.0000 C.3 1 <1> 0.0000 4 C 7.6650 -0.0500 0.0000 C.3 1 <1> 0.0000 5 C 6.6750 0.0360 0.0000 C.3 1 <1> 0.0000 6 C 6.2850 -0.8780 0.0000 C.2 1 <1> 0.0000 7 C 5.3100 -1.1000 0.0000 C.2 1 <1> 0.0000 8 C 4.6300 -0.3670 0.0000 C.2 1 <1> 0.0000 9 C 3.6550 -0.5900 0.0000 C.2 1 <1> 0.0000 10 N 2.9750 0.1430 0.0000 N.am 1 <1> 0.0000 11 C 3.2700 1.0990 0.0000 C.3 1 <1> 0.0000 12 C 2.0000 -0.0790 0.0000 C.3 1 <1> 0.0000 13 O 3.3600 -1.5460 0.0000 O.2 1 <1> 0.0000 14 C 7.0330 -1.5330 0.0000 C.2 1 <1> 0.0000 15 N 7.8880 -1.0250 0.0000 N.am 1 <1> 0.0000 16 C 8.7890 -1.4590 0.0000 C.2 1 <1> 0.0000 17 C 9.6900 -1.0250 0.0000 C.ar 1 <1> 0.0000 18 C 10.4420 -1.7450 0.0000 C.ar 1 <1> 0.0000 19 C 11.4400 -1.4460 0.0000 C.ar 1 <1> 0.0000 20 C 11.6720 -0.4300 0.0000 C.ar 1 <1> 0.0000 21 C 10.9030 0.2720 0.0000 C.ar 1 <1> 0.0000 22 O 11.1140 1.2500 0.0000 O.3 1 <1> 0.0000 23 C 12.0660 1.5550 0.0000 C.3 1 <1> 0.0000 24 C 9.9120 -0.0500 0.0000 C.ar 1 <1> 0.0000 25 O 8.7890 -2.4590 0.0000 O.2 1 <1> 0.0000 26 N 9.2890 0.7320 0.0000 N.pl3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 26 1 5 4 5 1 6 4 15 1 7 5 6 1 8 6 7 1 9 6 14 2 10 7 8 2 11 8 9 1 12 9 10 am 13 9 13 2 14 10 11 1 15 10 12 1 16 14 15 1 17 15 16 am 18 16 17 1 19 16 25 2 20 17 18 ar 21 17 24 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 22 1 26 21 24 ar 27 22 23 1 28 24 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic SF-2330 29 34 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.9980 -1.5460 0.0000 O.3 1 <1> 0.0000 2 C 7.5080 -2.4060 0.0000 C.3 1 <1> 0.0000 3 C 6.5080 -2.4170 0.0000 C.3 1 <1> 0.0000 4 C 5.6370 -1.9270 0.0000 C.2 1 <1> 0.0000 5 C 4.7010 -2.4770 0.0000 C.2 1 <1> 0.0000 6 C 3.7620 -1.9340 0.0000 C.2 1 <1> 0.0000 7 C 3.7700 -0.8500 0.0000 C.ar 1 <1> 0.0000 8 C 2.8680 -0.3290 0.0000 C.ar 1 <1> 0.0000 9 C 2.0000 -0.8250 0.0000 C.3 1 <1> 0.0000 10 C 2.8760 0.7130 0.0000 C.ar 1 <1> 0.0000 11 C 3.7860 1.2200 0.0000 C.ar 1 <1> 0.0000 12 C 3.7860 2.2200 0.0000 C.2 1 <1> 0.0000 13 C 4.6520 2.7200 0.0000 C.ar 1 <1> 0.0000 14 C 4.6360 3.7610 0.0000 C.ar 1 <1> 0.0000 15 C 5.5340 4.2890 0.0000 C.ar 1 <1> 0.0000 16 C 6.4360 3.7680 0.0000 C.ar 1 <1> 0.0000 17 C 6.4280 2.7260 0.0000 C.ar 1 <1> 0.0000 18 O 7.2880 2.2160 0.0000 O.3 1 <1> 0.0000 19 C 5.5180 2.2200 0.0000 C.ar 1 <1> 0.0000 20 C 5.5180 1.2200 0.0000 C.2 1 <1> 0.0000 21 O 6.3840 0.7200 0.0000 O.2 1 <1> 0.0000 22 O 2.9200 2.7200 0.0000 O.2 1 <1> 0.0000 23 C 4.6520 0.7200 0.0000 C.ar 1 <1> 0.0000 24 C 4.6680 -0.3220 0.0000 C.ar 1 <1> 0.0000 25 O 2.8940 -2.4310 0.0000 O.2 1 <1> 0.0000 26 O 5.6200 -0.8420 0.0000 O.3 1 <1> 0.0000 27 C 6.5200 -3.4170 0.0000 C.3 1 <1> 0.0000 28 C 7.0300 -4.2770 0.0000 C.3 1 <1> 0.0000 29 O 6.0300 -4.2890 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 2 3 1 4 3 4 1 5 3 27 1 6 4 5 2 7 4 26 1 8 5 6 1 9 6 7 1 10 6 25 2 11 7 8 ar 12 7 24 ar 13 8 9 1 14 8 10 ar 15 10 11 ar 16 11 12 1 17 11 23 ar 18 12 13 1 19 12 22 2 20 13 14 ar 21 13 19 ar 22 14 15 ar 23 15 16 ar 24 16 17 ar 25 17 18 1 26 17 19 ar 27 19 20 1 28 20 21 2 29 20 23 1 30 23 24 ar 31 24 26 1 32 27 28 1 33 27 29 1 34 28 29 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE sf2415a2 33 35 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 10 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 12 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 18 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 19 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 20 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 21 N 0.0000 0.0000 0.0000 N.1 1 <1> 0.0000 22 N 0.0000 0.0000 0.0000 N.1 1 <1> 0.0000 23 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 24 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 25 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 26 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 27 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 28 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 29 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 30 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 31 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 32 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 33 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 2 3 2 33 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 2 8 6 32 1 9 7 8 1 10 8 9 1 11 9 10 1 12 9 11 1 13 9 26 1 14 10 26 1 15 11 12 2 16 11 13 1 17 13 14 1 18 13 23 2 19 14 15 1 20 14 21 2 21 15 16 1 22 15 20 2 23 16 17 2 24 16 19 1 25 17 18 1 26 17 23 1 27 21 22 3 28 23 24 1 29 24 25 2 30 24 26 1 31 26 27 1 32 27 28 1 33 28 29 2 34 29 30 1 35 29 31 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE oxaloterpin A 30 32 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3320 -1.8960 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 -1.3990 0.0000 C.2 1 <1> 0.0000 3 C 4.6000 -1.9020 0.0000 C.2 1 <1> 0.0000 4 N 3.7320 -1.4060 0.0000 N.am 1 <1> 0.0000 5 C 2.8680 -1.9090 0.0000 C.2 1 <1> 0.0000 6 C 2.0000 -1.4120 0.0000 C.3 1 <1> 0.0000 7 O 2.8720 -2.9090 0.0000 O.2 1 <1> 0.0000 8 O 3.7280 -0.4060 0.0000 O.3 1 <1> 0.0000 9 O 4.6040 -2.9020 0.0000 O.2 1 <1> 0.0000 10 O 5.4600 -0.3990 0.0000 O.2 1 <1> 0.0000 11 C 7.1960 -1.3920 0.0000 C.3 1 <1> 0.0000 12 C 7.1960 -0.3510 0.0000 C.3 1 <1> 0.0000 13 C 8.1020 0.1630 0.0000 C.3 1 <1> 0.0000 14 C 8.9960 -0.3720 0.0000 C.3 1 <1> 0.0000 15 C 8.9960 0.6280 0.0000 C.3 1 <1> 0.0000 16 C 9.8620 0.1280 0.0000 C.2 1 <1> 0.0000 17 C 9.8460 1.1700 0.0000 C.2 1 <1> 0.0000 18 C 10.7440 1.6980 0.0000 C.3 1 <1> 0.0000 19 C 11.6460 1.1770 0.0000 C.3 1 <1> 0.0000 20 C 12.1500 2.0410 0.0000 C.2 1 <1> 0.0000 21 C 11.6530 2.9090 0.0000 C.2 1 <1> 0.0000 22 C 12.6460 1.1730 0.0000 C.3 1 <1> 0.0000 23 C 11.6380 0.1350 0.0000 C.3 1 <1> 0.0000 24 C 10.7280 -0.3720 0.0000 C.3 1 <1> 0.0000 25 C 10.7280 -1.3720 0.0000 C.3 1 <1> 0.0000 26 C 9.8620 -1.8720 0.0000 C.3 1 <1> 0.0000 27 C 8.9960 -1.3720 0.0000 C.3 1 <1> 0.0000 28 C 8.1020 -1.9060 0.0000 C.3 1 <1> 0.0000 29 C 8.6120 -2.7660 0.0000 C.3 1 <1> 0.0000 30 C 7.6120 -2.7780 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 2 10 2 5 3 4 am 6 3 9 2 7 4 5 am 8 4 8 1 9 5 6 1 10 5 7 2 11 11 12 1 12 11 28 1 13 12 13 1 14 13 14 1 15 14 15 1 16 14 16 1 17 14 27 1 18 16 17 2 19 16 24 1 20 17 18 1 21 18 19 1 22 19 20 1 23 19 22 1 24 19 23 1 25 20 21 2 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 28 30 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Okilactomycin 30 33 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.7250 1.0120 0.0000 O.3 1 <1> 0.0000 2 C 6.4160 1.9630 0.0000 C.2 1 <1> 0.0000 3 C 5.4160 1.9630 0.0000 C.3 1 <1> 0.0000 4 C 5.7250 2.9140 0.0000 C.3 1 <1> 0.0000 5 C 4.7310 2.7480 0.0000 C.2 1 <1> 0.0000 6 C 3.7100 2.5390 0.0000 C.2 1 <1> 0.0000 7 C 3.0440 3.2850 0.0000 C.2 1 <1> 0.0000 8 C 3.3880 1.5490 0.0000 C.3 1 <1> 0.0000 9 C 2.9870 0.6500 0.0000 C.3 1 <1> 0.0000 10 C 2.0000 0.8120 0.0000 C.3 1 <1> 0.0000 11 C 3.0800 -0.3290 0.0000 C.3 1 <1> 0.0000 12 C 3.6430 -1.1360 0.0000 C.3 1 <1> 0.0000 13 C 2.9960 -1.8990 0.0000 C.3 1 <1> 0.0000 14 C 4.5310 -1.5610 0.0000 C.3 1 <1> 0.0000 15 C 5.5120 -1.4940 0.0000 C.3 1 <1> 0.0000 16 C 6.3340 -0.9520 0.0000 C.3 1 <1> 0.0000 17 C 6.7820 -0.0760 0.0000 C.3 1 <1> 0.0000 18 C 6.7820 -1.0760 0.0000 C.2 1 <1> 0.0000 19 C 5.9160 -1.5760 0.0000 C.2 1 <1> 0.0000 20 C 5.9160 -2.5760 0.0000 C.2 1 <1> 0.0000 21 O 5.0500 -3.0760 0.0000 O.2 1 <1> 0.0000 22 O 6.7820 -3.0760 0.0000 O.3 1 <1> 0.0000 23 C 5.0500 -1.0760 0.0000 C.3 1 <1> 0.0000 24 C 4.8760 -2.0600 0.0000 C.3 1 <1> 0.0000 25 C 5.0500 -0.0760 0.0000 C.3 1 <1> 0.0000 26 O 4.0910 0.7800 0.0000 O.3 1 <1> 0.0000 27 O 5.0510 3.6960 0.0000 O.2 1 <1> 0.0000 28 C 5.1070 1.0120 0.0000 C.3 1 <1> 0.0000 29 O 7.0040 2.7720 0.0000 O.2 1 <1> 0.0000 30 C 5.9160 0.4240 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 30 1 3 2 3 1 4 2 29 2 5 3 4 1 6 3 5 1 7 3 28 1 8 5 6 1 9 5 27 2 10 6 7 2 11 6 8 1 12 8 9 1 13 8 26 1 14 9 10 1 15 9 11 1 16 11 12 1 17 12 13 1 18 12 14 1 19 14 15 1 20 15 16 1 21 16 17 1 22 17 18 1 23 17 30 1 24 18 19 2 25 19 20 1 26 19 23 1 27 20 21 2 28 20 22 1 29 23 24 1 30 23 25 1 31 25 30 1 32 26 28 1 33 28 30 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Frenolicin B 24 27 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.3320 -0.2650 0.0000 O.3 1 <1> 0.0000 2 C 6.4260 -0.7790 0.0000 C.3 1 <1> 0.0000 3 C 6.4140 -1.7790 0.0000 C.3 1 <1> 0.0000 4 C 7.2750 -2.2890 0.0000 C.3 1 <1> 0.0000 5 C 7.2630 -3.2890 0.0000 C.3 1 <1> 0.0000 6 C 5.5320 -0.2450 0.0000 C.2 1 <1> 0.0000 7 C 4.6660 -0.7450 0.0000 C.2 1 <1> 0.0000 8 C 3.8000 -0.2450 0.0000 C.ar 1 <1> 0.0000 9 C 2.9060 -0.7790 0.0000 C.ar 1 <1> 0.0000 10 C 2.0000 -0.2650 0.0000 C.ar 1 <1> 0.0000 11 C 2.0000 0.7760 0.0000 C.ar 1 <1> 0.0000 12 C 2.9060 1.2900 0.0000 C.ar 1 <1> 0.0000 13 O 2.9180 -1.7790 0.0000 O.3 1 <1> 0.0000 14 C 3.8000 0.7550 0.0000 C.ar 1 <1> 0.0000 15 C 4.6660 1.2550 0.0000 C.2 1 <1> 0.0000 16 O 4.6660 2.2550 0.0000 O.2 1 <1> 0.0000 17 O 4.6660 -1.7450 0.0000 O.2 1 <1> 0.0000 18 C 5.5320 0.7550 0.0000 C.2 1 <1> 0.0000 19 C 6.4260 1.2900 0.0000 C.3 1 <1> 0.0000 20 O 6.6360 2.3040 0.0000 O.3 1 <1> 0.0000 21 C 7.6650 2.4190 0.0000 C.2 1 <1> 0.0000 22 C 8.0940 1.4770 0.0000 C.3 1 <1> 0.0000 23 O 8.1580 3.2890 0.0000 O.2 1 <1> 0.0000 24 C 7.3320 0.7760 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 24 1 3 2 3 1 4 2 6 1 5 3 4 1 6 4 5 1 7 6 7 1 8 6 18 2 9 7 8 1 10 7 17 2 11 8 9 ar 12 8 14 ar 13 9 10 ar 14 9 13 1 15 10 11 ar 16 11 12 ar 17 12 14 ar 18 14 15 1 19 15 16 2 20 15 18 1 21 18 19 1 22 19 20 1 23 19 24 1 24 20 21 1 25 21 22 1 26 21 23 2 27 22 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE KALAFUNGIN 22 25 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.3320 -0.8620 0.0000 O.3 1 <1> 0.0000 2 C 6.4260 -1.3760 0.0000 C.3 1 <1> 0.0000 3 C 6.4140 -2.3760 0.0000 C.3 1 <1> 0.0000 4 C 5.5320 -0.8420 0.0000 C.2 1 <1> 0.0000 5 C 4.6660 -1.3420 0.0000 C.2 1 <1> 0.0000 6 C 3.8000 -0.8420 0.0000 C.ar 1 <1> 0.0000 7 C 2.9060 -1.3760 0.0000 C.ar 1 <1> 0.0000 8 C 2.0000 -0.8620 0.0000 C.ar 1 <1> 0.0000 9 C 2.0000 0.1790 0.0000 C.ar 1 <1> 0.0000 10 C 2.9060 0.6930 0.0000 C.ar 1 <1> 0.0000 11 O 2.9180 -2.3760 0.0000 O.3 1 <1> 0.0000 12 C 3.8000 0.1580 0.0000 C.ar 1 <1> 0.0000 13 C 4.6660 0.6580 0.0000 C.2 1 <1> 0.0000 14 O 4.6660 1.6580 0.0000 O.2 1 <1> 0.0000 15 O 4.6660 -2.3420 0.0000 O.2 1 <1> 0.0000 16 C 5.5320 0.1580 0.0000 C.2 1 <1> 0.0000 17 C 6.4260 0.6930 0.0000 C.3 1 <1> 0.0000 18 O 6.6360 1.7070 0.0000 O.3 1 <1> 0.0000 19 C 7.6650 1.8220 0.0000 C.2 1 <1> 0.0000 20 C 8.0940 0.8800 0.0000 C.3 1 <1> 0.0000 21 O 8.1580 2.6920 0.0000 O.2 1 <1> 0.0000 22 C 7.3320 0.1790 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 22 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 16 2 7 5 6 1 8 5 15 2 9 6 7 ar 10 6 12 ar 11 7 8 ar 12 7 11 1 13 8 9 ar 14 9 10 ar 15 10 12 ar 16 12 13 1 17 13 14 2 18 13 16 1 19 16 17 1 20 17 18 1 21 17 22 1 22 18 19 1 23 19 20 1 24 19 21 2 25 20 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Quinocarcin 24 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.4660 1.1650 0.0000 O.3 1 <1> 0.0000 2 C 3.9470 0.3010 0.0000 C.3 1 <1> 0.0000 3 C 4.5110 -0.5340 0.0000 C.3 1 <1> 0.0000 4 C 4.6120 -1.5710 0.0000 C.ar 1 <1> 0.0000 5 C 3.7240 -2.1950 0.0000 C.ar 1 <1> 0.0000 6 C 3.8300 -3.2750 0.0000 C.ar 1 <1> 0.0000 7 C 4.8210 -3.7160 0.0000 C.ar 1 <1> 0.0000 8 C 5.6940 -3.0720 0.0000 C.ar 1 <1> 0.0000 9 O 2.8160 -1.7780 0.0000 O.3 1 <1> 0.0000 10 C 2.0000 -2.3560 0.0000 C.3 1 <1> 0.0000 11 C 5.5640 -1.9940 0.0000 C.ar 1 <1> 0.0000 12 C 6.4020 -1.3760 0.0000 C.3 1 <1> 0.0000 13 C 6.2770 -0.3420 0.0000 C.3 1 <1> 0.0000 14 C 7.8120 0.9020 0.0000 C.3 1 <1> 0.0000 15 C 9.6440 0.1430 0.0000 C.3 1 <1> 0.0000 16 C 10.1440 -0.7230 0.0000 C.2 1 <1> 0.0000 17 O 9.6440 -1.5890 0.0000 O.2 1 <1> 0.0000 18 O 11.1440 -0.7230 0.0000 O.3 1 <1> 0.0000 19 C 9.9030 1.1090 0.0000 C.3 1 <1> 0.0000 20 C 8.0710 1.8680 0.0000 C.3 1 <1> 0.0000 21 N 7.3340 2.8500 0.0000 N.3 1 <1> 0.0000 22 C 6.8340 3.7160 0.0000 C.3 1 <1> 0.0000 23 N 5.3630 0.0650 0.0000 N.3 1 <1> 0.0000 24 C 5.4680 1.0600 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 24 1 3 2 3 1 4 3 4 1 5 3 23 1 6 4 5 ar 7 4 11 ar 8 5 6 ar 9 5 9 1 10 6 7 ar 11 7 8 ar 12 8 11 ar 13 9 10 1 14 11 12 1 15 12 13 1 16 13 14 1 17 13 23 1 18 14 15 1 19 14 21 1 20 15 16 1 21 15 19 1 22 16 17 2 23 16 18 1 24 19 20 1 25 20 21 1 26 20 24 1 27 21 22 1 28 23 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Pentalenolactone G 21 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.0000 0.6070 0.0000 O.3 1 <1> 0.0000 2 C 2.5000 -0.2590 0.0000 C.3 1 <1> 0.0000 3 C 3.0000 0.6070 0.0000 C.3 1 <1> 0.0000 4 C 3.0000 1.6070 0.0000 C.2 1 <1> 0.0000 5 O 2.1340 2.1070 0.0000 O.2 1 <1> 0.0000 6 O 3.8660 2.1070 0.0000 O.3 1 <1> 0.0000 7 C 4.7320 1.6070 0.0000 C.3 1 <1> 0.0000 8 C 4.7320 0.6070 0.0000 C.3 1 <1> 0.0000 9 C 5.4690 -0.0600 0.0000 C.2 1 <1> 0.0000 10 C 6.0860 0.7270 0.0000 C.2 1 <1> 0.0000 11 O 7.0140 1.1000 0.0000 O.2 1 <1> 0.0000 12 O 5.7130 1.6550 0.0000 O.3 1 <1> 0.0000 13 C 5.0640 -0.9680 0.0000 C.2 1 <1> 0.0000 14 C 4.0750 -0.8650 0.0000 C.3 1 <1> 0.0000 15 C 5.5180 -1.2330 0.0000 C.2 1 <1> 0.0000 16 C 6.1860 0.0980 0.0000 C.3 1 <1> 0.0000 17 C 7.1360 0.4090 0.0000 C.3 1 <1> 0.0000 18 C 6.6270 -0.8000 0.0000 C.3 1 <1> 0.0000 19 C 5.0300 1.0360 0.0000 C.3 1 <1> 0.0000 20 O 5.9330 -2.1420 0.0000 O.2 1 <1> 0.0000 21 C 3.8660 0.1070 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 2 3 1 4 3 4 1 5 3 21 1 6 4 5 2 7 4 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 21 1 12 9 10 1 13 9 13 2 14 10 11 2 15 10 12 1 16 13 14 1 17 14 15 1 18 14 21 1 19 15 16 1 20 15 20 2 21 16 17 1 22 16 18 1 23 16 19 1 24 19 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE lactone II 17 18 1 0 0 SMALL NO_CHARGES @ATOM 1 C 5.2960 -3.9000 0.0000 C.3 1 <1> 0.0000 2 C 5.5540 -2.9340 0.0000 C.3 1 <1> 0.0000 3 O 5.5540 -1.9340 0.0000 O.3 1 <1> 0.0000 4 C 4.6880 -2.4340 0.0000 C.3 1 <1> 0.0000 5 C 3.8220 -1.9340 0.0000 C.2 1 <1> 0.0000 6 C 3.8220 -0.9340 0.0000 C.2 1 <1> 0.0000 7 C 2.9560 -0.4340 0.0000 C.2 1 <1> 0.0000 8 O 2.0900 -0.9340 0.0000 O.3 1 <1> 0.0000 9 C 1.2240 -0.4340 0.0000 C.3 1 <1> 0.0000 10 C 0.3580 -0.9340 0.0000 C.3 1 <1> 0.0000 11 C -0.4190 -1.5630 0.0000 C.3 1 <1> 0.0000 12 O -1.2570 -1.0180 0.0000 O.3 1 <1> 0.0000 13 C -0.9990 -0.0520 0.0000 C.2 1 <1> 0.0000 14 O -1.6280 0.7250 0.0000 O.2 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 16 O 0.0520 0.9990 0.0000 O.3 1 <1> 0.0000 17 O 2.9560 0.5660 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 3 4 1 5 4 5 1 6 5 6 2 7 6 7 1 8 7 8 1 9 7 17 2 10 8 9 1 11 9 10 1 12 10 11 1 13 10 15 1 14 11 12 1 15 12 13 1 16 13 14 2 17 13 15 1 18 15 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE clavaldehyde 14 15 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6650 1.3590 0.0000 O.3 1 <1> 0.0000 2 C 5.2530 0.5500 0.0000 C.2 1 <1> 0.0000 3 C 6.2530 0.5500 0.0000 C.2 1 <1> 0.0000 4 C 6.7530 1.4160 0.0000 C.2 1 <1> 0.0000 5 O 7.7530 1.4160 0.0000 O.2 1 <1> 0.0000 6 C 4.6650 -0.2590 0.0000 C.3 1 <1> 0.0000 7 C 4.9740 -1.2100 0.0000 C.2 1 <1> 0.0000 8 O 5.9520 -1.4180 0.0000 O.2 1 <1> 0.0000 9 O 4.3050 -1.9530 0.0000 O.3 1 <1> 0.0000 10 N 3.7140 0.0500 0.0000 N.am 1 <1> 0.0000 11 C 2.7060 0.0460 0.0000 C.2 1 <1> 0.0000 12 C 2.7060 1.0540 0.0000 C.3 1 <1> 0.0000 13 O 2.0000 -0.6630 0.0000 O.2 1 <1> 0.0000 14 C 3.7140 1.0500 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 14 1 3 2 3 2 4 2 6 1 5 3 4 1 6 4 5 2 7 6 7 1 8 6 10 1 9 7 8 2 10 7 9 1 11 10 11 am 12 10 14 1 13 11 12 1 14 11 13 2 15 12 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic WS5995A 25 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8760 0.0160 0.0000 O.3 1 <1> 0.0000 2 C 2.8680 -1.0260 0.0000 C.2 1 <1> 0.0000 3 C 3.7700 -1.5470 0.0000 C.ar 1 <1> 0.0000 4 C 3.7620 -2.6320 0.0000 C.ar 1 <1> 0.0000 5 C 4.7010 -3.1740 0.0000 C.ar 1 <1> 0.0000 6 C 4.7050 -4.1740 0.0000 C.3 1 <1> 0.0000 7 C 5.6370 -2.6240 0.0000 C.ar 1 <1> 0.0000 8 C 5.6200 -1.5400 0.0000 C.ar 1 <1> 0.0000 9 O 6.4760 -1.0230 0.0000 O.3 1 <1> 0.0000 10 C 7.3520 -1.5060 0.0000 C.3 1 <1> 0.0000 11 C 4.6680 -1.0190 0.0000 C.ar 1 <1> 0.0000 12 C 4.6520 0.0230 0.0000 C.2 1 <1> 0.0000 13 C 5.5180 0.5230 0.0000 C.2 1 <1> 0.0000 14 C 5.5180 1.5230 0.0000 C.ar 1 <1> 0.0000 15 C 6.4280 2.0300 0.0000 C.ar 1 <1> 0.0000 16 C 6.4360 3.0710 0.0000 C.ar 1 <1> 0.0000 17 C 5.5340 3.5920 0.0000 C.ar 1 <1> 0.0000 18 C 4.6360 3.0640 0.0000 C.ar 1 <1> 0.0000 19 O 3.7640 3.5540 0.0000 O.3 1 <1> 0.0000 20 C 4.6520 2.0230 0.0000 C.ar 1 <1> 0.0000 21 C 3.7860 1.5230 0.0000 C.2 1 <1> 0.0000 22 O 2.9200 2.0230 0.0000 O.2 1 <1> 0.0000 23 O 6.3840 0.0230 0.0000 O.2 1 <1> 0.0000 24 O 2.0000 -1.5220 0.0000 O.2 1 <1> 0.0000 25 C 3.7860 0.5230 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 25 1 3 2 3 1 4 2 24 2 5 3 4 ar 6 3 11 ar 7 4 5 ar 8 5 6 1 9 5 7 ar 10 7 8 ar 11 8 9 1 12 8 11 ar 13 9 10 1 14 11 12 1 15 12 13 1 16 12 25 2 17 13 14 1 18 13 23 2 19 14 15 ar 20 14 20 ar 21 15 16 ar 22 16 17 ar 23 17 18 ar 24 18 19 1 25 18 20 ar 26 20 21 1 27 21 22 2 28 21 25 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE UK 1 29 33 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.8120 -2.9360 0.0000 O.3 1 <1> 0.0000 2 C 5.3960 -2.1310 0.0000 C.2 1 <1> 0.0000 3 C 6.3960 -2.1310 0.0000 C.2 1 <1> 0.0000 4 C 6.8960 -2.9970 0.0000 C.2 1 <1> 0.0000 5 C 7.8960 -2.9970 0.0000 C.2 1 <1> 0.0000 6 C 8.3960 -2.1310 0.0000 C.2 1 <1> 0.0000 7 C 7.8960 -1.2650 0.0000 C.2 1 <1> 0.0000 8 C 6.8960 -1.2650 0.0000 C.2 1 <1> 0.0000 9 O 6.3960 -0.3990 0.0000 O.2 1 <1> 0.0000 10 N 4.8120 -1.3260 0.0000 N.pl3 1 <1> 0.0000 11 C 3.8660 -1.6310 0.0000 C.ar 1 <1> 0.0000 12 C 3.0000 -1.1310 0.0000 C.ar 1 <1> 0.0000 13 C 2.1340 -1.6310 0.0000 C.ar 1 <1> 0.0000 14 C 2.1340 -2.6310 0.0000 C.ar 1 <1> 0.0000 15 C 3.0000 -3.1310 0.0000 C.ar 1 <1> 0.0000 16 C 3.0000 -0.1310 0.0000 C.2 1 <1> 0.0000 17 N 3.8050 0.4530 0.0000 N.2 1 <1> 0.0000 18 C 3.5000 1.3990 0.0000 C.ar 1 <1> 0.0000 19 C 4.0000 2.2650 0.0000 C.ar 1 <1> 0.0000 20 C 5.0000 2.2650 0.0000 C.2 1 <1> 0.0000 21 O 5.5000 1.3990 0.0000 O.2 1 <1> 0.0000 22 O 5.5000 3.1310 0.0000 O.3 1 <1> 0.0000 23 C 6.5000 3.1310 0.0000 C.3 1 <1> 0.0000 24 C 3.5000 3.1310 0.0000 C.ar 1 <1> 0.0000 25 C 2.5000 3.1310 0.0000 C.ar 1 <1> 0.0000 26 C 2.0000 2.2650 0.0000 C.ar 1 <1> 0.0000 27 C 2.5000 1.3990 0.0000 C.ar 1 <1> 0.0000 28 O 2.1950 0.4530 0.0000 O.3 1 <1> 0.0000 29 C 3.8660 -2.6310 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 29 1 3 2 3 2 4 2 10 1 5 3 4 1 6 3 8 1 7 4 5 2 8 5 6 1 9 6 7 2 10 7 8 1 11 8 9 2 12 10 11 1 13 11 12 ar 14 11 29 ar 15 12 13 ar 16 12 16 1 17 13 14 ar 18 14 15 ar 19 15 29 ar 20 16 17 2 21 16 28 1 22 17 18 1 23 18 19 ar 24 18 27 ar 25 19 20 1 26 19 24 ar 27 20 21 2 28 20 22 1 29 22 23 1 30 24 25 ar 31 25 26 ar 32 26 27 ar 33 27 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Aureothricin 15 16 1 0 0 SMALL NO_CHARGES @ATOM 1 S 5.4850 -0.4140 0.0000 S.3 1 <1> 0.0000 2 C 4.5390 -0.7190 0.0000 C.2 1 <1> 0.0000 3 C 3.5880 -0.4100 0.0000 C.2 1 <1> 0.0000 4 C 3.0000 -1.2190 0.0000 C.2 1 <1> 0.0000 5 N 3.5880 -2.0280 0.0000 N.am 1 <1> 0.0000 6 C 3.2790 -2.9790 0.0000 C.3 1 <1> 0.0000 7 O 2.0000 -1.2190 0.0000 O.2 1 <1> 0.0000 8 N 3.2790 0.5410 0.0000 N.am 1 <1> 0.0000 9 C 3.9480 1.2850 0.0000 C.2 1 <1> 0.0000 10 C 3.6390 2.2360 0.0000 C.3 1 <1> 0.0000 11 C 4.3080 2.9790 0.0000 C.3 1 <1> 0.0000 12 O 4.9260 1.0770 0.0000 O.2 1 <1> 0.0000 13 C 4.5390 -1.7190 0.0000 C.2 1 <1> 0.0000 14 C 5.4850 -2.0230 0.0000 C.2 1 <1> 0.0000 15 S 6.0690 -1.2190 0.0000 S.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 15 1 3 2 3 2 4 2 13 1 5 3 4 1 6 3 8 1 7 4 5 am 8 4 7 2 9 5 6 1 10 5 13 1 11 8 9 am 12 9 10 1 13 9 12 2 14 10 11 1 15 13 14 2 16 14 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Thiolutin 14 15 1 0 0 SMALL NO_CHARGES @ATOM 1 S 5.4850 -0.0420 0.0000 S.3 1 <1> 0.0000 2 C 4.5390 -0.3470 0.0000 C.2 1 <1> 0.0000 3 C 3.5880 -0.0380 0.0000 C.2 1 <1> 0.0000 4 C 3.0000 -0.8470 0.0000 C.2 1 <1> 0.0000 5 N 3.5880 -1.6560 0.0000 N.am 1 <1> 0.0000 6 C 3.2790 -2.6070 0.0000 C.3 1 <1> 0.0000 7 O 2.0000 -0.8470 0.0000 O.2 1 <1> 0.0000 8 N 3.2790 0.9130 0.0000 N.am 1 <1> 0.0000 9 C 3.9480 1.6560 0.0000 C.2 1 <1> 0.0000 10 C 3.6390 2.6070 0.0000 C.3 1 <1> 0.0000 11 O 4.9260 1.4480 0.0000 O.2 1 <1> 0.0000 12 C 4.5390 -1.3470 0.0000 C.2 1 <1> 0.0000 13 C 5.4850 -1.6520 0.0000 C.2 1 <1> 0.0000 14 S 6.0690 -0.8470 0.0000 S.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 14 1 3 2 3 2 4 2 12 1 5 3 4 1 6 3 8 1 7 4 5 am 8 4 7 2 9 5 6 1 10 5 12 1 11 8 9 am 12 9 10 1 13 9 11 2 14 12 13 2 15 13 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Piericidin G 32 33 1 0 0 SMALL NO_CHARGES @ATOM 1 O 11.1600 5.4330 0.0000 O.3 1 <1> 0.0000 2 C 10.1600 5.4330 0.0000 C.3 1 <1> 0.0000 3 C 9.2940 5.9330 0.0000 C.3 1 <1> 0.0000 4 C 10.6600 4.5670 0.0000 C.3 1 <1> 0.0000 5 C 11.5260 4.0670 0.0000 C.3 1 <1> 0.0000 6 C 9.7940 4.0670 0.0000 C.3 1 <1> 0.0000 7 C 9.7940 3.0670 0.0000 C.3 1 <1> 0.0000 8 C 8.9280 2.5670 0.0000 C.2 1 <1> 0.0000 9 C 8.9280 1.5670 0.0000 C.2 1 <1> 0.0000 10 C 8.0620 1.0670 0.0000 C.2 1 <1> 0.0000 11 C 8.0620 0.0670 0.0000 C.2 1 <1> 0.0000 12 C 7.1960 -0.4330 0.0000 C.3 1 <1> 0.0000 13 C 7.1960 -1.4330 0.0000 C.2 1 <1> 0.0000 14 C 8.0620 -1.9330 0.0000 C.3 1 <1> 0.0000 15 C 6.3300 -1.9330 0.0000 C.2 1 <1> 0.0000 16 C 6.3300 -2.9330 0.0000 C.3 1 <1> 0.0000 17 C 5.4640 -3.4330 0.0000 C.2 1 <1> 0.0000 18 C 5.4640 -4.4330 0.0000 C.2 1 <1> 0.0000 19 C 6.3300 -4.9330 0.0000 C.3 1 <1> 0.0000 20 C 4.5980 -4.9330 0.0000 C.2 1 <1> 0.0000 21 C 3.7320 -4.4330 0.0000 C.2 1 <1> 0.0000 22 C 3.7320 -3.4330 0.0000 C.2 1 <1> 0.0000 23 O 2.8660 -2.9330 0.0000 O.3 1 <1> 0.0000 24 C 2.0000 -3.4330 0.0000 C.3 1 <1> 0.0000 25 O 2.8660 -4.9330 0.0000 O.3 1 <1> 0.0000 26 C 2.8660 -5.9330 0.0000 C.3 1 <1> 0.0000 27 O 4.5980 -5.9330 0.0000 O.2 1 <1> 0.0000 28 N 4.5980 -2.9330 0.0000 N.pl3 1 <1> 0.0000 29 C 9.7940 1.0670 0.0000 C.3 1 <1> 0.0000 30 C 10.6600 2.5670 0.0000 C.3 1 <1> 0.0000 31 O 8.9280 4.5670 0.0000 O.3 1 <1> 0.0000 32 C 8.0620 4.0670 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 2 4 1 5 4 5 1 6 4 6 1 7 6 7 1 8 6 31 1 9 7 8 1 10 7 30 1 11 8 9 2 12 9 10 1 13 9 29 1 14 10 11 2 15 11 12 1 16 12 13 1 17 13 14 1 18 13 15 2 19 15 16 1 20 16 17 1 21 17 18 2 22 17 28 1 23 18 19 1 24 18 20 1 25 20 21 1 26 20 27 2 27 21 22 2 28 21 25 1 29 22 23 1 30 22 28 1 31 23 24 1 32 25 26 1 33 31 32 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Furaquinocin C 27 29 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2240 1.2970 0.0000 O.3 1 <1> 0.0000 2 C 5.1710 0.9920 0.0000 C.ar 1 <1> 0.0000 3 C 6.0370 1.4920 0.0000 C.ar 1 <1> 0.0000 4 C 6.0210 2.5340 0.0000 C.2 1 <1> 0.0000 5 C 6.9190 3.0610 0.0000 C.2 1 <1> 0.0000 6 C 6.9150 4.0610 0.0000 C.3 1 <1> 0.0000 7 C 7.8210 2.5400 0.0000 C.2 1 <1> 0.0000 8 C 7.8130 1.4990 0.0000 C.2 1 <1> 0.0000 9 O 8.6730 0.9890 0.0000 O.2 1 <1> 0.0000 10 O 8.6890 3.0370 0.0000 O.3 1 <1> 0.0000 11 C 8.6930 4.0370 0.0000 C.3 1 <1> 0.0000 12 O 5.1490 3.0240 0.0000 O.2 1 <1> 0.0000 13 C 6.9030 0.9920 0.0000 C.ar 1 <1> 0.0000 14 C 6.9030 -0.0080 0.0000 C.ar 1 <1> 0.0000 15 C 6.0370 -0.5080 0.0000 C.ar 1 <1> 0.0000 16 O 6.0370 -1.5080 0.0000 O.3 1 <1> 0.0000 17 C 5.1710 -0.0080 0.0000 C.ar 1 <1> 0.0000 18 C 4.2240 -0.3130 0.0000 C.3 1 <1> 0.0000 19 C 4.5320 -1.2640 0.0000 C.3 1 <1> 0.0000 20 C 3.4140 -0.8990 0.0000 C.3 1 <1> 0.0000 21 C 3.5170 -1.8940 0.0000 C.3 1 <1> 0.0000 22 C 2.7070 -2.4800 0.0000 C.2 1 <1> 0.0000 23 C 2.8100 -3.4750 0.0000 C.2 1 <1> 0.0000 24 C 3.7230 -3.8830 0.0000 C.3 1 <1> 0.0000 25 C 2.0000 -4.0610 0.0000 C.3 1 <1> 0.0000 26 C 3.6410 0.4920 0.0000 C.3 1 <1> 0.0000 27 C 2.6410 0.4920 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 26 1 3 2 3 ar 4 2 17 ar 5 3 4 1 6 3 13 ar 7 4 5 1 8 4 12 2 9 5 6 1 10 5 7 2 11 7 8 1 12 7 10 1 13 8 9 2 14 8 13 1 15 10 11 1 16 13 14 ar 17 14 15 ar 18 15 16 1 19 15 17 ar 20 17 18 1 21 18 19 1 22 18 20 1 23 18 26 1 24 20 21 1 25 21 22 1 26 22 23 2 27 23 24 1 28 23 25 1 29 26 27 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NSC647943 27 29 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.2100 -2.0640 0.0000 O.3 1 <1> 0.0000 2 O 6.3980 0.7410 0.0000 O.3 1 <1> 0.0000 3 O 4.6500 0.7750 0.0000 O.2 1 <1> 0.0000 4 O 2.8680 -2.2840 0.0000 O.3 1 <1> 0.0000 5 O 4.6500 -3.2940 0.0000 O.2 1 <1> 0.0000 6 C 8.2100 -0.4550 0.0000 C.3 1 <1> 0.0000 7 C 8.7940 -1.2590 0.0000 C.3 1 <1> 0.0000 8 C 7.2640 -0.7590 0.0000 C.ar 1 <1> 0.0000 9 C 9.0200 0.1320 0.0000 C.3 1 <1> 0.0000 10 C 7.9030 0.4970 0.0000 C.3 1 <1> 0.0000 11 C 7.2640 -1.7590 0.0000 C.ar 1 <1> 0.0000 12 C 9.7940 -1.2590 0.0000 C.3 1 <1> 0.0000 13 C 8.9180 1.1260 0.0000 C.3 1 <1> 0.0000 14 C 6.3980 -0.2590 0.0000 C.ar 1 <1> 0.0000 15 C 6.3980 -2.2590 0.0000 C.ar 1 <1> 0.0000 16 C 5.5320 -0.7590 0.0000 C.ar 1 <1> 0.0000 17 C 5.5320 -1.7590 0.0000 C.ar 1 <1> 0.0000 18 C 9.7280 1.7130 0.0000 C.2 1 <1> 0.0000 19 C 4.6380 -0.2250 0.0000 C.2 1 <1> 0.0000 20 C 4.6380 -2.2940 0.0000 C.2 1 <1> 0.0000 21 C 3.7320 -0.7380 0.0000 C.2 1 <1> 0.0000 22 C 3.7320 -1.7800 0.0000 C.2 1 <1> 0.0000 23 C 9.6250 2.7080 0.0000 C.2 1 <1> 0.0000 24 C 2.8680 -0.2350 0.0000 C.3 1 <1> 0.0000 25 C 10.4350 3.2940 0.0000 C.3 1 <1> 0.0000 26 C 8.7120 3.1160 0.0000 C.3 1 <1> 0.0000 27 C 2.0000 -1.7870 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 7 1 2 1 11 1 3 2 14 1 4 3 19 2 5 4 22 1 6 4 27 1 7 5 20 2 8 6 7 1 9 6 8 1 10 6 9 1 11 6 10 1 12 7 12 1 13 8 11 ar 14 8 14 ar 15 9 13 1 16 11 15 ar 17 13 18 1 18 14 16 ar 19 15 17 ar 20 16 17 ar 21 16 19 1 22 17 20 1 23 18 23 2 24 19 21 1 25 20 22 1 26 21 22 2 27 21 24 1 28 23 25 1 29 23 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-Methoxyethyl 4-(((4-chlorophenyl)(5-fluoro-2-hydroxyphenyl)methylene)amino)butyrate 27 28 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 9.7940 -0.2500 0.0000 Cl 1 <1> 0.0000 2 C 8.9280 -0.7500 0.0000 C.ar 1 <1> 0.0000 3 C 8.9280 -1.7500 0.0000 C.ar 1 <1> 0.0000 4 C 8.0620 -2.2500 0.0000 C.ar 1 <1> 0.0000 5 C 7.1960 -1.7500 0.0000 C.ar 1 <1> 0.0000 6 C 7.1960 -0.7500 0.0000 C.ar 1 <1> 0.0000 7 C 6.3300 -2.2500 0.0000 C.2 1 <1> 0.0000 8 C 6.3300 -3.2500 0.0000 C.2 1 <1> 0.0000 9 C 5.4640 -3.7500 0.0000 C.2 1 <1> 0.0000 10 C 5.4640 -4.7500 0.0000 C.2 1 <1> 0.0000 11 C 6.3300 -5.2500 0.0000 C.2 1 <1> 0.0000 12 C 7.1960 -4.7500 0.0000 C.2 1 <1> 0.0000 13 F 8.0620 -5.2500 0.0000 F 1 <1> 0.0000 14 O 4.5980 -3.2500 0.0000 O.2 1 <1> 0.0000 15 C 7.1960 -3.7500 0.0000 C.2 1 <1> 0.0000 16 N 5.4640 -1.7500 0.0000 N.pl3 1 <1> 0.0000 17 C 5.4640 -0.7500 0.0000 C.3 1 <1> 0.0000 18 C 4.5980 -0.2500 0.0000 C.3 1 <1> 0.0000 19 C 4.5980 0.7500 0.0000 C.3 1 <1> 0.0000 20 C 3.7320 1.2500 0.0000 C.2 1 <1> 0.0000 21 O 2.8660 0.7500 0.0000 O.2 1 <1> 0.0000 22 O 3.7320 2.2500 0.0000 O.3 1 <1> 0.0000 23 C 2.8660 2.7500 0.0000 C.3 1 <1> 0.0000 24 C 2.8660 3.7500 0.0000 C.3 1 <1> 0.0000 25 O 2.0000 4.2500 0.0000 O.3 1 <1> 0.0000 26 C 2.0000 5.2500 0.0000 C.3 1 <1> 0.0000 27 C 8.0620 -0.2500 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 27 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 27 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 8 15 1 13 9 10 1 14 9 14 2 15 10 11 2 16 11 12 1 17 12 13 1 18 12 15 2 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 2 24 20 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Ferroverdin 20 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.4640 8.6550 0.0000 O.3 1 <1> 0.0000 2 C 2.5980 8.1550 0.0000 C.2 1 <1> 0.0000 3 C 2.5980 7.1550 0.0000 C.ar 1 <1> 0.0000 4 C 3.4640 6.6550 0.0000 C.ar 1 <1> 0.0000 5 C 3.4640 5.6550 0.0000 C.ar 1 <1> 0.0000 6 C 2.5980 5.1550 0.0000 C.ar 1 <1> 0.0000 7 C 1.7320 5.6550 0.0000 C.ar 1 <1> 0.0000 8 N 0.8660 5.1550 0.0000 N.2 1 <1> 0.0000 9 O 0.0000 5.6550 0.0000 O.2 1 <1> 0.0000 10 O 2.5980 4.1550 0.0000 O.3 1 <1> 0.0000 11 C 1.7320 6.6550 0.0000 C.ar 1 <1> 0.0000 12 O 1.7320 8.6550 0.0000 O.2 1 <1> 0.0000 13 C 3.4640 9.6550 0.0000 C.ar 1 <1> 0.0000 14 C 2.5980 10.1550 0.0000 C.ar 1 <1> 0.0000 15 C 2.5980 11.1550 0.0000 C.ar 1 <1> 0.0000 16 C 3.4640 11.6550 0.0000 C.ar 1 <1> 0.0000 17 C 3.4640 12.6550 0.0000 C.2 1 <1> 0.0000 18 C 4.3300 13.1550 0.0000 C.2 1 <1> 0.0000 19 C 4.3300 11.1550 0.0000 C.ar 1 <1> 0.0000 20 C 4.3300 10.1550 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 13 1 3 2 3 1 4 2 12 2 5 3 4 ar 6 3 11 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 6 10 1 11 7 8 1 12 7 11 ar 13 8 9 2 14 13 14 ar 15 13 20 ar 16 14 15 ar 17 15 16 ar 18 16 17 1 19 16 19 ar 20 17 18 2 21 19 20 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CHEMBL91194 27 30 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.1390 -2.1370 0.0000 O.3 1 <1> 0.0000 2 C 5.8310 -3.0820 0.0000 C.3 1 <1> 0.0000 3 C 4.8370 -3.0830 0.0000 C.3 1 <1> 0.0000 4 C 4.5270 -2.1390 0.0000 C.3 1 <1> 0.0000 5 C 3.7180 -1.5510 0.0000 C.ar 1 <1> 0.0000 6 C 2.7030 -1.7830 0.0000 C.ar 1 <1> 0.0000 7 C 2.0000 -1.0140 0.0000 C.ar 1 <1> 0.0000 8 C 2.3220 -0.0240 0.0000 C.ar 1 <1> 0.0000 9 C 3.3420 0.1850 0.0000 C.ar 1 <1> 0.0000 10 C 4.0270 -0.6000 0.0000 C.ar 1 <1> 0.0000 11 N 5.0270 -0.6000 0.0000 N.pl3 1 <1> 0.0000 12 C 5.6150 0.2090 0.0000 C.3 1 <1> 0.0000 13 C 6.6100 0.1050 0.0000 C.3 1 <1> 0.0000 14 C 6.2030 -0.8090 0.0000 C.3 1 <1> 0.0000 15 C 7.5230 -0.3020 0.0000 C.2 1 <1> 0.0000 16 C 8.1920 0.4410 0.0000 C.2 1 <1> 0.0000 17 C 9.1870 0.3360 0.0000 C.3 1 <1> 0.0000 18 C 7.6920 1.3070 0.0000 C.2 1 <1> 0.0000 19 C 8.0990 2.2200 0.0000 C.3 1 <1> 0.0000 20 C 9.0940 2.3250 0.0000 C.3 1 <1> 0.0000 21 C 9.5000 3.2390 0.0000 C.3 1 <1> 0.0000 22 C 10.4950 3.3430 0.0000 C.3 1 <1> 0.0000 23 O 7.7310 -1.2800 0.0000 O.2 1 <1> 0.0000 24 C 6.7140 1.0990 0.0000 C.2 1 <1> 0.0000 25 O 5.9710 1.7680 0.0000 O.2 1 <1> 0.0000 26 O 3.7180 -2.7270 0.0000 O.3 1 <1> 0.0000 27 C 5.3360 -1.5510 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 27 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 26 1 7 4 27 1 8 5 6 ar 9 5 10 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 10 11 1 15 11 12 1 16 11 27 1 17 12 13 1 18 13 14 1 19 13 15 1 20 13 24 1 21 15 16 1 22 15 23 2 23 16 17 1 24 16 18 2 25 18 19 1 26 18 24 1 27 19 20 1 28 20 21 1 29 21 22 1 30 24 25 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic S 632-C 22 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 9.7940 -1.9050 0.0000 O.3 1 <1> 0.0000 2 C 10.6600 -1.4050 0.0000 C.2 1 <1> 0.0000 3 C 10.6600 -0.4050 0.0000 C.3 1 <1> 0.0000 4 C 9.7940 0.0950 0.0000 C.3 1 <1> 0.0000 5 C 9.7940 1.0950 0.0000 C.3 1 <1> 0.0000 6 C 10.6600 1.5950 0.0000 C.2 1 <1> 0.0000 7 N 10.6600 2.5950 0.0000 N.am 1 <1> 0.0000 8 O 11.5260 1.0950 0.0000 O.2 1 <1> 0.0000 9 C 8.9280 -0.4050 0.0000 C.3 1 <1> 0.0000 10 O 11.5260 -1.9050 0.0000 O.2 1 <1> 0.0000 11 C 8.9280 -1.4050 0.0000 C.3 1 <1> 0.0000 12 C 8.0620 -1.9050 0.0000 C.3 1 <1> 0.0000 13 C 7.1960 -1.4050 0.0000 C.2 1 <1> 0.0000 14 C 6.3300 -1.9050 0.0000 C.3 1 <1> 0.0000 15 C 5.4640 -1.4050 0.0000 C.2 1 <1> 0.0000 16 C 4.5980 -1.9050 0.0000 C.2 1 <1> 0.0000 17 C 3.7320 -1.4050 0.0000 C.2 1 <1> 0.0000 18 C 2.8660 -1.9050 0.0000 C.2 1 <1> 0.0000 19 C 2.0000 -1.4050 0.0000 C.3 1 <1> 0.0000 20 C 4.5980 -2.9050 0.0000 C.3 1 <1> 0.0000 21 C 6.3300 -2.9050 0.0000 C.3 1 <1> 0.0000 22 O 7.1960 -0.4050 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 2 10 2 5 3 4 1 6 4 5 1 7 4 9 1 8 5 6 1 9 6 7 am 10 6 8 2 11 9 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 13 22 2 16 14 15 1 17 14 21 1 18 15 16 2 19 16 17 1 20 16 20 1 21 17 18 2 22 18 19 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Digoxigenone 28 32 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.3930 -2.3630 0.0000 O.3 1 <1> 0.0000 2 C 7.3930 -1.3630 0.0000 C.3 1 <1> 0.0000 3 C 8.3390 -1.6680 0.0000 C.3 1 <1> 0.0000 4 C 8.9230 -0.8630 0.0000 C.3 1 <1> 0.0000 5 C 8.3390 -0.0590 0.0000 C.3 1 <1> 0.0000 6 C 8.6500 0.8920 0.0000 C.2 1 <1> 0.0000 7 C 8.0640 1.7020 0.0000 C.2 1 <1> 0.0000 8 C 8.6530 2.5100 0.0000 C.2 1 <1> 0.0000 9 O 8.3450 3.4620 0.0000 O.2 1 <1> 0.0000 10 O 9.6030 2.1990 0.0000 O.3 1 <1> 0.0000 11 C 9.6020 1.1990 0.0000 C.3 1 <1> 0.0000 12 C 7.3930 -0.3630 0.0000 C.3 1 <1> 0.0000 13 C 7.3930 0.6370 0.0000 C.3 1 <1> 0.0000 14 C 6.5270 0.1370 0.0000 C.2 1 <1> 0.0000 15 C 5.6610 -0.3630 0.0000 C.3 1 <1> 0.0000 16 C 5.6610 -1.3630 0.0000 C.3 1 <1> 0.0000 17 C 4.7510 -1.8700 0.0000 C.3 1 <1> 0.0000 18 C 4.7590 -0.8700 0.0000 C.3 1 <1> 0.0000 19 C 3.8240 -1.3060 0.0000 C.3 1 <1> 0.0000 20 C 2.8760 -1.8340 0.0000 C.3 1 <1> 0.0000 21 C 2.8680 -2.9190 0.0000 C.2 1 <1> 0.0000 22 C 3.8080 -3.4620 0.0000 C.3 1 <1> 0.0000 23 O 2.0000 -3.4160 0.0000 O.2 1 <1> 0.0000 24 C 4.7430 -2.9120 0.0000 C.3 1 <1> 0.0000 25 C 5.6450 -3.4330 0.0000 C.3 1 <1> 0.0000 26 C 6.5430 -2.9050 0.0000 C.3 1 <1> 0.0000 27 O 6.5270 1.1370 0.0000 O.2 1 <1> 0.0000 28 C 6.5270 -1.8630 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 12 1 4 2 28 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 12 1 9 6 7 2 10 6 11 1 11 7 8 1 12 8 9 2 13 8 10 1 14 10 11 1 15 12 13 1 16 12 14 1 17 14 15 1 18 14 27 2 19 15 16 1 20 16 17 1 21 16 28 1 22 17 18 1 23 17 19 1 24 17 24 1 25 19 20 1 26 20 21 1 27 21 22 1 28 21 23 2 29 22 24 1 30 24 25 1 31 25 26 1 32 26 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Narbonolide 25 25 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.0000 -3.4640 0.0000 O.3 1 <1> 0.0000 2 C 3.5000 -2.5980 0.0000 C.3 1 <1> 0.0000 3 C 3.0000 -1.7320 0.0000 C.3 1 <1> 0.0000 4 C 2.0000 -1.7320 0.0000 C.3 1 <1> 0.0000 5 C 3.5000 -0.8660 0.0000 C.2 1 <1> 0.0000 6 C 3.0000 0.0000 0.0000 C.3 1 <1> 0.0000 7 C 2.0000 0.0000 0.0000 C.3 1 <1> 0.0000 8 C 3.5000 0.8660 0.0000 C.2 1 <1> 0.0000 9 O 3.0000 1.7320 0.0000 O.2 1 <1> 0.0000 10 O 4.5000 0.8660 0.0000 O.3 1 <1> 0.0000 11 C 5.0000 1.7320 0.0000 C.3 1 <1> 0.0000 12 C 4.5000 2.5980 0.0000 C.3 1 <1> 0.0000 13 C 5.0000 3.4640 0.0000 C.3 1 <1> 0.0000 14 C 6.0000 1.7320 0.0000 C.3 1 <1> 0.0000 15 C 6.5000 2.5980 0.0000 C.3 1 <1> 0.0000 16 C 6.5000 0.8660 0.0000 C.2 1 <1> 0.0000 17 C 6.0000 0.0000 0.0000 C.2 1 <1> 0.0000 18 C 6.5000 -0.8660 0.0000 C.2 1 <1> 0.0000 19 C 6.0000 -1.7320 0.0000 C.3 1 <1> 0.0000 20 C 6.5000 -2.5980 0.0000 C.3 1 <1> 0.0000 21 C 5.0000 -1.7320 0.0000 C.3 1 <1> 0.0000 22 O 7.5000 -0.8660 0.0000 O.2 1 <1> 0.0000 23 O 4.5000 -0.8660 0.0000 O.2 1 <1> 0.0000 24 C 4.5000 -2.5980 0.0000 C.3 1 <1> 0.0000 25 C 5.0000 -3.4640 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 24 1 4 3 4 1 5 3 5 1 6 5 6 1 7 5 23 2 8 6 7 1 9 6 8 1 10 8 9 2 11 8 10 1 12 10 11 1 13 11 12 1 14 11 14 1 15 12 13 1 16 14 15 1 17 14 16 1 18 16 17 2 19 17 18 1 20 18 19 1 21 18 22 2 22 19 20 1 23 19 21 1 24 21 24 1 25 24 25 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Hatomarubigin A 25 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.0010 -1.2130 0.0000 O.2 1 <1> 0.0000 2 C 6.1450 -1.7300 0.0000 C.2 1 <1> 0.0000 3 C 5.1930 -1.2090 0.0000 C.ar 1 <1> 0.0000 4 C 5.1770 -0.1670 0.0000 C.ar 1 <1> 0.0000 5 C 6.0430 0.3330 0.0000 C.2 1 <1> 0.0000 6 C 6.0430 1.3330 0.0000 C.ar 1 <1> 0.0000 7 C 6.9530 1.8400 0.0000 C.ar 1 <1> 0.0000 8 C 6.9610 2.8810 0.0000 C.ar 1 <1> 0.0000 9 C 6.0590 3.4020 0.0000 C.ar 1 <1> 0.0000 10 C 5.1610 2.8740 0.0000 C.ar 1 <1> 0.0000 11 O 4.2890 3.3640 0.0000 O.3 1 <1> 0.0000 12 C 4.2770 4.3640 0.0000 C.3 1 <1> 0.0000 13 C 5.1770 1.8330 0.0000 C.ar 1 <1> 0.0000 14 C 4.3110 1.3330 0.0000 C.2 1 <1> 0.0000 15 O 3.4450 1.8330 0.0000 O.2 1 <1> 0.0000 16 O 6.9090 -0.1670 0.0000 O.2 1 <1> 0.0000 17 C 4.3110 0.3330 0.0000 C.ar 1 <1> 0.0000 18 C 3.4010 -0.1740 0.0000 C.ar 1 <1> 0.0000 19 C 3.3930 -1.2160 0.0000 C.ar 1 <1> 0.0000 20 O 2.5400 0.3360 0.0000 O.3 1 <1> 0.0000 21 C 4.2950 -1.7370 0.0000 C.ar 1 <1> 0.0000 22 C 4.2860 -2.8220 0.0000 C.3 1 <1> 0.0000 23 C 5.2260 -3.3640 0.0000 C.3 1 <1> 0.0000 24 C 5.2300 -4.3640 0.0000 C.3 1 <1> 0.0000 25 C 6.1610 -2.8140 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 25 1 4 3 4 ar 5 3 21 ar 6 4 5 1 7 4 17 ar 8 5 6 1 9 5 16 2 10 6 7 ar 11 6 13 ar 12 7 8 ar 13 8 9 ar 14 9 10 ar 15 10 11 1 16 10 13 ar 17 11 12 1 18 13 14 1 19 14 15 2 20 14 17 1 21 17 18 ar 22 18 19 ar 23 18 20 1 24 19 21 ar 25 21 22 1 26 22 23 1 27 23 24 1 28 23 25 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Hatomarubigin B 25 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.6080 -1.2130 0.0000 O.2 1 <1> 0.0000 2 C 4.7520 -1.7300 0.0000 C.2 1 <1> 0.0000 3 C 3.8000 -1.2090 0.0000 C.ar 1 <1> 0.0000 4 C 3.7840 -0.1670 0.0000 C.ar 1 <1> 0.0000 5 C 4.6500 0.3330 0.0000 C.2 1 <1> 0.0000 6 C 4.6500 1.3330 0.0000 C.ar 1 <1> 0.0000 7 C 5.5600 1.8400 0.0000 C.ar 1 <1> 0.0000 8 C 5.5680 2.8810 0.0000 C.ar 1 <1> 0.0000 9 C 4.6660 3.4020 0.0000 C.ar 1 <1> 0.0000 10 C 3.7680 2.8740 0.0000 C.ar 1 <1> 0.0000 11 O 2.8960 3.3640 0.0000 O.3 1 <1> 0.0000 12 C 2.8850 4.3640 0.0000 C.3 1 <1> 0.0000 13 O 6.4200 1.3300 0.0000 O.3 1 <1> 0.0000 14 C 3.7840 1.8330 0.0000 C.ar 1 <1> 0.0000 15 C 2.9180 1.3330 0.0000 C.2 1 <1> 0.0000 16 O 2.0520 1.8330 0.0000 O.2 1 <1> 0.0000 17 O 5.5160 -0.1670 0.0000 O.2 1 <1> 0.0000 18 C 2.9180 0.3330 0.0000 C.ar 1 <1> 0.0000 19 C 2.0080 -0.1740 0.0000 C.ar 1 <1> 0.0000 20 C 2.0000 -1.2160 0.0000 C.ar 1 <1> 0.0000 21 C 2.9020 -1.7370 0.0000 C.ar 1 <1> 0.0000 22 C 2.8940 -2.8220 0.0000 C.3 1 <1> 0.0000 23 C 3.8330 -3.3640 0.0000 C.3 1 <1> 0.0000 24 C 3.8370 -4.3640 0.0000 C.3 1 <1> 0.0000 25 C 4.7690 -2.8140 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 25 1 4 3 4 ar 5 3 21 ar 6 4 5 1 7 4 18 ar 8 5 6 1 9 5 17 2 10 6 7 ar 11 6 14 ar 12 7 8 ar 13 7 13 1 14 8 9 ar 15 9 10 ar 16 10 11 1 17 10 14 ar 18 11 12 1 19 14 15 1 20 15 16 2 21 15 18 1 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 22 1 26 22 23 1 27 23 24 1 28 23 25 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Fenalamide 24 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0980 -0.3840 0.0000 O.3 1 <1> 0.0000 2 C 7.0980 -0.3840 0.0000 C.3 1 <1> 0.0000 3 C 7.5980 0.4820 0.0000 C.3 1 <1> 0.0000 4 C 5.5980 -1.2500 0.0000 C.2 1 <1> 0.0000 5 C 4.5980 -1.2500 0.0000 C.3 1 <1> 0.0000 6 C 4.5980 -0.2500 0.0000 C.2 1 <1> 0.0000 7 N 3.7320 0.2500 0.0000 N.am 1 <1> 0.0000 8 C 3.7320 1.2500 0.0000 C.3 1 <1> 0.0000 9 C 2.8660 1.7500 0.0000 C.3 1 <1> 0.0000 10 N 2.8660 2.7500 0.0000 N.3 1 <1> 0.0000 11 C 3.7320 3.2500 0.0000 C.3 1 <1> 0.0000 12 C 3.7320 4.2500 0.0000 C.3 1 <1> 0.0000 13 C 2.0000 3.2500 0.0000 C.3 1 <1> 0.0000 14 C 2.0000 4.2500 0.0000 C.3 1 <1> 0.0000 15 O 5.4640 0.2500 0.0000 O.2 1 <1> 0.0000 16 C 4.5980 -2.2500 0.0000 C.ar 1 <1> 0.0000 17 C 3.7320 -2.7500 0.0000 C.ar 1 <1> 0.0000 18 C 3.7320 -3.7500 0.0000 C.ar 1 <1> 0.0000 19 C 4.5980 -4.2500 0.0000 C.ar 1 <1> 0.0000 20 C 5.4640 -3.7500 0.0000 C.ar 1 <1> 0.0000 21 C 5.4640 -2.7500 0.0000 C.ar 1 <1> 0.0000 22 C 3.5980 -1.2500 0.0000 C.3 1 <1> 0.0000 23 C 3.0980 -2.1160 0.0000 C.3 1 <1> 0.0000 24 O 6.0980 -2.1160 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 4 5 1 5 4 24 2 6 5 6 1 7 5 16 1 8 5 22 1 9 6 7 am 10 6 15 2 11 7 8 1 12 8 9 1 13 9 10 1 14 10 11 1 15 10 13 1 16 11 12 1 17 13 14 1 18 16 17 ar 19 16 21 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 22 23 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Fujianmycin B 25 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.0260 -3.3180 0.0000 O.3 1 <1> 0.0000 2 C 2.8940 -2.8220 0.0000 C.3 1 <1> 0.0000 3 C 2.9020 -1.7370 0.0000 C.ar 1 <1> 0.0000 4 C 2.0000 -1.2160 0.0000 C.ar 1 <1> 0.0000 5 C 2.0080 -0.1740 0.0000 C.ar 1 <1> 0.0000 6 C 2.9180 0.3330 0.0000 C.ar 1 <1> 0.0000 7 C 2.9180 1.3330 0.0000 C.2 1 <1> 0.0000 8 C 3.7840 1.8330 0.0000 C.ar 1 <1> 0.0000 9 C 3.7680 2.8740 0.0000 C.ar 1 <1> 0.0000 10 C 4.6660 3.4020 0.0000 C.ar 1 <1> 0.0000 11 C 5.5680 2.8810 0.0000 C.ar 1 <1> 0.0000 12 C 5.5600 1.8400 0.0000 C.ar 1 <1> 0.0000 13 O 2.8960 3.3640 0.0000 O.3 1 <1> 0.0000 14 C 2.8850 4.3640 0.0000 C.3 1 <1> 0.0000 15 C 4.6500 1.3330 0.0000 C.ar 1 <1> 0.0000 16 C 4.6500 0.3330 0.0000 C.2 1 <1> 0.0000 17 O 5.5160 -0.1670 0.0000 O.2 1 <1> 0.0000 18 O 2.0520 1.8330 0.0000 O.2 1 <1> 0.0000 19 C 3.7840 -0.1670 0.0000 C.ar 1 <1> 0.0000 20 C 3.8000 -1.2090 0.0000 C.ar 1 <1> 0.0000 21 C 4.7520 -1.7300 0.0000 C.2 1 <1> 0.0000 22 C 4.7690 -2.8140 0.0000 C.3 1 <1> 0.0000 23 O 5.6080 -1.2130 0.0000 O.2 1 <1> 0.0000 24 C 3.8330 -3.3640 0.0000 C.3 1 <1> 0.0000 25 C 3.8370 -4.3640 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 24 1 4 3 4 ar 5 3 20 ar 6 4 5 ar 7 5 6 ar 8 6 7 1 9 6 19 ar 10 7 8 1 11 7 18 2 12 8 9 ar 13 8 15 ar 14 9 10 ar 15 9 13 1 16 10 11 ar 17 11 12 ar 18 12 15 ar 19 13 14 1 20 15 16 1 21 16 17 2 22 16 19 1 23 19 20 ar 24 20 21 1 25 21 22 1 26 21 23 2 27 22 24 1 28 24 25 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Collismycin A 19 20 1 0 0 SMALL NO_CHARGES @ATOM 1 S 7.1960 -1.0000 0.0000 S.3 1 <1> 0.0000 2 C 7.1960 -2.0000 0.0000 C.3 1 <1> 0.0000 3 C 6.3300 -0.5000 0.0000 C.2 1 <1> 0.0000 4 C 5.4640 -1.0000 0.0000 C.2 1 <1> 0.0000 5 C 4.5980 -0.5000 0.0000 C.2 1 <1> 0.0000 6 C 4.5980 0.5000 0.0000 C.2 1 <1> 0.0000 7 C 3.7320 1.0000 0.0000 C.ar 1 <1> 0.0000 8 C 3.7320 2.0000 0.0000 C.ar 1 <1> 0.0000 9 C 2.8660 2.5000 0.0000 C.ar 1 <1> 0.0000 10 C 2.0000 2.0000 0.0000 C.ar 1 <1> 0.0000 11 C 2.0000 1.0000 0.0000 C.ar 1 <1> 0.0000 12 N 2.8660 0.5000 0.0000 N.ar 1 <1> 0.0000 13 N 5.4640 1.0000 0.0000 N.pl3 1 <1> 0.0000 14 O 5.4640 -2.0000 0.0000 O.3 1 <1> 0.0000 15 C 4.5980 -2.5000 0.0000 C.3 1 <1> 0.0000 16 C 6.3300 0.5000 0.0000 C.2 1 <1> 0.0000 17 C 7.1960 1.0000 0.0000 C.2 1 <1> 0.0000 18 N 8.0620 0.5000 0.0000 N.2 1 <1> 0.0000 19 O 8.9280 1.0000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 2 4 3 16 1 5 4 5 1 6 4 14 1 7 5 6 2 8 6 7 1 9 6 13 1 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 16 1 17 14 15 1 18 16 17 2 19 17 18 1 20 18 19 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Collismycin B 19 20 1 0 0 SMALL NO_CHARGES @ATOM 1 S 7.1960 -1.0000 0.0000 S.3 1 <1> 0.0000 2 C 7.1960 -2.0000 0.0000 C.3 1 <1> 0.0000 3 C 6.3300 -0.5000 0.0000 C.2 1 <1> 0.0000 4 C 5.4640 -1.0000 0.0000 C.2 1 <1> 0.0000 5 C 4.5980 -0.5000 0.0000 C.2 1 <1> 0.0000 6 C 4.5980 0.5000 0.0000 C.2 1 <1> 0.0000 7 C 3.7320 1.0000 0.0000 C.ar 1 <1> 0.0000 8 C 3.7320 2.0000 0.0000 C.ar 1 <1> 0.0000 9 C 2.8660 2.5000 0.0000 C.ar 1 <1> 0.0000 10 C 2.0000 2.0000 0.0000 C.ar 1 <1> 0.0000 11 C 2.0000 1.0000 0.0000 C.ar 1 <1> 0.0000 12 N 2.8660 0.5000 0.0000 N.ar 1 <1> 0.0000 13 N 5.4640 1.0000 0.0000 N.pl3 1 <1> 0.0000 14 O 5.4640 -2.0000 0.0000 O.3 1 <1> 0.0000 15 C 4.5980 -2.5000 0.0000 C.3 1 <1> 0.0000 16 C 6.3300 0.5000 0.0000 C.2 1 <1> 0.0000 17 C 7.1960 1.0000 0.0000 C.2 1 <1> 0.0000 18 N 7.1960 2.0000 0.0000 N.2 1 <1> 0.0000 19 O 8.0620 2.5000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 2 4 3 16 1 5 4 5 1 6 4 14 1 7 5 6 2 8 6 7 1 9 6 13 1 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 16 1 17 14 15 1 18 16 17 2 19 17 18 1 20 18 19 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE MM 47755 25 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.3370 -4.2940 0.0000 O.3 1 <1> 0.0000 2 C 3.8330 -3.4300 0.0000 C.3 1 <1> 0.0000 3 C 3.3370 -4.2980 0.0000 C.3 1 <1> 0.0000 4 C 4.7690 -2.8800 0.0000 C.3 1 <1> 0.0000 5 C 4.7520 -1.7960 0.0000 C.2 1 <1> 0.0000 6 C 3.8000 -1.2750 0.0000 C.ar 1 <1> 0.0000 7 C 3.7840 -0.2330 0.0000 C.ar 1 <1> 0.0000 8 C 4.6500 0.2670 0.0000 C.2 1 <1> 0.0000 9 C 4.6500 1.2670 0.0000 C.ar 1 <1> 0.0000 10 C 5.5600 1.7740 0.0000 C.ar 1 <1> 0.0000 11 C 5.5680 2.8150 0.0000 C.ar 1 <1> 0.0000 12 C 4.6660 3.3360 0.0000 C.ar 1 <1> 0.0000 13 C 3.7680 2.8080 0.0000 C.ar 1 <1> 0.0000 14 O 2.8960 3.2980 0.0000 O.3 1 <1> 0.0000 15 C 2.8850 4.2980 0.0000 C.3 1 <1> 0.0000 16 C 3.7840 1.7670 0.0000 C.ar 1 <1> 0.0000 17 C 2.9180 1.2670 0.0000 C.2 1 <1> 0.0000 18 O 2.0520 1.7670 0.0000 O.2 1 <1> 0.0000 19 O 5.5160 -0.2330 0.0000 O.2 1 <1> 0.0000 20 C 2.9180 0.2670 0.0000 C.ar 1 <1> 0.0000 21 C 2.0080 -0.2400 0.0000 C.ar 1 <1> 0.0000 22 C 2.0000 -1.2820 0.0000 C.ar 1 <1> 0.0000 23 C 2.9020 -1.8030 0.0000 C.ar 1 <1> 0.0000 24 O 5.6080 -1.2790 0.0000 O.2 1 <1> 0.0000 25 C 2.8940 -2.8880 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 25 1 5 4 5 1 6 5 6 1 7 5 24 2 8 6 7 ar 9 6 23 ar 10 7 8 1 11 7 20 ar 12 8 9 1 13 8 19 2 14 9 10 ar 15 9 16 ar 16 10 11 ar 17 11 12 ar 18 12 13 ar 19 13 14 1 20 13 16 ar 21 14 15 1 22 16 17 1 23 17 18 2 24 17 20 1 25 20 21 ar 26 21 22 ar 27 22 23 ar 28 23 25 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE physostigmine 20 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.3210 0.0820 0.0000 O.3 1 <1> 0.0000 2 C 3.6490 0.8230 0.0000 C.2 1 <1> 0.0000 3 N 2.6720 0.6110 0.0000 N.am 1 <1> 0.0000 4 C 2.0000 1.3520 0.0000 C.3 1 <1> 0.0000 5 O 3.9550 1.7750 0.0000 O.2 1 <1> 0.0000 6 C 5.2990 0.2940 0.0000 C.ar 1 <1> 0.0000 7 C 5.6200 1.2840 0.0000 C.ar 1 <1> 0.0000 8 C 6.6410 1.4930 0.0000 C.ar 1 <1> 0.0000 9 C 7.3260 0.7080 0.0000 C.ar 1 <1> 0.0000 10 C 7.0170 -0.2430 0.0000 C.ar 1 <1> 0.0000 11 C 7.8260 -0.8300 0.0000 C.3 1 <1> 0.0000 12 C 7.0170 -1.4180 0.0000 C.3 1 <1> 0.0000 13 C 8.1360 -1.7750 0.0000 C.3 1 <1> 0.0000 14 C 9.1300 -1.7740 0.0000 C.3 1 <1> 0.0000 15 N 9.4380 -0.8290 0.0000 N.3 1 <1> 0.0000 16 C 10.3890 -0.5220 0.0000 C.3 1 <1> 0.0000 17 C 8.6350 -0.2430 0.0000 C.3 1 <1> 0.0000 18 N 8.3260 0.7080 0.0000 N.pl3 1 <1> 0.0000 19 C 8.9140 1.5180 0.0000 C.3 1 <1> 0.0000 20 C 6.0020 -0.4750 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 am 4 2 5 2 5 3 4 1 6 6 7 ar 7 6 20 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 18 1 12 10 11 1 13 10 20 ar 14 11 12 1 15 11 13 1 16 11 17 1 17 13 14 1 18 14 15 1 19 15 16 1 20 15 17 1 21 17 18 1 22 18 19 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Misakimycin 18 19 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.0000 1.1380 0.0000 O.3 1 <1> 0.0000 2 C 2.0000 2.1380 0.0000 C.3 1 <1> 0.0000 3 C 2.8660 0.6380 0.0000 C.ar 1 <1> 0.0000 4 C 3.7320 1.1380 0.0000 C.ar 1 <1> 0.0000 5 C 4.5980 0.6380 0.0000 C.ar 1 <1> 0.0000 6 C 5.4920 1.1720 0.0000 C.2 1 <1> 0.0000 7 C 6.3980 0.6580 0.0000 C.2 1 <1> 0.0000 8 C 6.3980 -0.3830 0.0000 C.2 1 <1> 0.0000 9 C 5.4920 -0.8970 0.0000 C.2 1 <1> 0.0000 10 O 5.4800 -1.8970 0.0000 O.2 1 <1> 0.0000 11 O 7.2620 1.1620 0.0000 O.3 1 <1> 0.0000 12 C 8.1300 0.6650 0.0000 C.3 1 <1> 0.0000 13 O 5.4800 2.1720 0.0000 O.2 1 <1> 0.0000 14 C 4.5980 -0.3620 0.0000 C.ar 1 <1> 0.0000 15 C 3.7320 -0.8620 0.0000 C.ar 1 <1> 0.0000 16 O 3.7320 -1.8620 0.0000 O.3 1 <1> 0.0000 17 C 2.8660 -0.3620 0.0000 C.ar 1 <1> 0.0000 18 C 2.0000 -0.8620 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 ar 4 3 17 ar 5 4 5 ar 6 5 6 1 7 5 14 ar 8 6 7 1 9 6 13 2 10 7 8 2 11 7 11 1 12 8 9 1 13 9 10 2 14 9 14 1 15 11 12 1 16 14 15 ar 17 15 16 1 18 15 17 ar 19 17 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE pentalenolactone F 20 23 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.3360 1.3800 0.0000 C.3 1 <1> 0.0000 2 C 0.8320 0.4800 0.0000 C.3 1 <1> 0.0000 3 C 1.6450 0.0100 0.0000 C.3 1 <1> 0.0000 4 C 1.6510 -0.9400 0.0000 C.3 1 <1> 0.0000 5 C 1.6560 -1.8900 0.0000 C.2 1 <1> 0.0000 6 C 0.8240 -2.3700 0.0000 C.2 1 <1> 0.0000 7 C 0.8300 -3.3090 0.0000 C.2 1 <1> 0.0000 8 O 0.0200 -3.7830 0.0000 O.2 1 <1> 0.0000 9 O 1.6460 -3.7730 0.0000 O.3 1 <1> 0.0000 10 C 0.0120 -1.9000 0.0000 C.3 1 <1> 0.0000 11 C -0.8080 -2.3800 0.0000 C.3 1 <1> 0.0000 12 O -1.6340 -1.9100 0.0000 O.3 1 <1> 0.0000 13 C -1.6400 -0.9600 0.0000 C.2 1 <1> 0.0000 14 C -0.8200 -0.4800 0.0000 C.3 1 <1> 0.0000 15 C -0.3120 0.4130 0.0000 C.3 1 <1> 0.0000 16 O -1.3390 0.4060 0.0000 O.3 1 <1> 0.0000 17 O -2.5320 -0.4520 0.0000 O.2 1 <1> 0.0000 18 C 0.0060 -0.9500 0.0000 C.3 1 <1> 0.0000 19 C 1.3630 1.3590 0.0000 C.3 1 <1> 0.0000 20 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 19 1 4 2 20 1 5 3 4 1 6 4 5 1 7 4 18 1 8 5 6 2 9 6 7 1 10 6 10 1 11 7 8 2 12 7 9 1 13 10 11 1 14 10 18 1 15 11 12 1 16 12 13 1 17 13 14 1 18 13 17 2 19 14 15 1 20 14 16 1 21 14 18 1 22 15 16 1 23 18 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Pentalenolactone 20 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.0000 0.6250 0.0000 O.3 1 <1> 0.0000 2 C 2.5000 -0.2410 0.0000 C.3 1 <1> 0.0000 3 C 3.0000 0.6250 0.0000 C.3 1 <1> 0.0000 4 C 3.0000 1.6250 0.0000 C.2 1 <1> 0.0000 5 O 2.1340 2.1250 0.0000 O.2 1 <1> 0.0000 6 O 3.8660 2.1250 0.0000 O.3 1 <1> 0.0000 7 C 4.7320 1.6250 0.0000 C.3 1 <1> 0.0000 8 C 4.7320 0.6250 0.0000 C.3 1 <1> 0.0000 9 C 5.4690 -0.0420 0.0000 C.2 1 <1> 0.0000 10 C 5.7800 0.9080 0.0000 C.2 1 <1> 0.0000 11 O 5.5740 1.8870 0.0000 O.2 1 <1> 0.0000 12 O 6.7580 1.1140 0.0000 O.3 1 <1> 0.0000 13 C 5.0640 -0.9500 0.0000 C.2 1 <1> 0.0000 14 C 4.0750 -0.8470 0.0000 C.3 1 <1> 0.0000 15 C 5.5180 -1.2150 0.0000 C.3 1 <1> 0.0000 16 C 5.9330 -2.1250 0.0000 C.3 1 <1> 0.0000 17 C 6.1860 0.1160 0.0000 C.2 1 <1> 0.0000 18 C 7.1640 0.3260 0.0000 C.3 1 <1> 0.0000 19 C 5.0300 1.0540 0.0000 C.2 1 <1> 0.0000 20 C 3.8660 0.1250 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 2 3 1 4 3 4 1 5 3 20 1 6 4 5 2 7 4 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 20 1 12 9 10 1 13 9 13 2 14 10 11 2 15 10 12 1 16 13 14 1 17 14 15 1 18 14 20 1 19 15 16 1 20 15 17 1 21 17 18 1 22 17 19 2 23 19 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE DC 81 18 20 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5040 -1.2730 0.0000 O.2 1 <1> 0.0000 2 O 7.8850 -0.9430 0.0000 O.3 1 <1> 0.0000 3 O 8.3410 1.0540 0.0000 O.3 1 <1> 0.0000 4 N 3.6030 0.1610 0.0000 N.am 1 <1> 0.0000 5 N 5.0040 1.9170 0.0000 N.2 1 <1> 0.0000 6 C 3.3800 1.1360 0.0000 C.3 1 <1> 0.0000 7 C 2.3900 1.2220 0.0000 C.3 1 <1> 0.0000 8 C 2.0000 0.3080 0.0000 C.3 1 <1> 0.0000 9 C 2.7480 -0.3470 0.0000 C.3 1 <1> 0.0000 10 C 4.5040 -0.2730 0.0000 C.2 1 <1> 0.0000 11 C 4.0040 1.9170 0.0000 C.2 1 <1> 0.0000 12 C 5.4050 0.1610 0.0000 C.ar 1 <1> 0.0000 13 C 5.6270 1.1360 0.0000 C.ar 1 <1> 0.0000 14 C 6.1570 -0.5600 0.0000 C.ar 1 <1> 0.0000 15 C 6.6180 1.4580 0.0000 C.ar 1 <1> 0.0000 16 C 7.1550 -0.2600 0.0000 C.ar 1 <1> 0.0000 17 C 7.3870 0.7550 0.0000 C.ar 1 <1> 0.0000 18 C 7.6590 -1.9170 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 10 2 2 2 16 1 3 2 18 1 4 3 17 1 5 4 6 1 6 4 9 1 7 4 10 am 8 5 11 2 9 5 13 1 10 6 7 1 11 6 11 1 12 7 8 1 13 8 9 1 14 10 12 1 15 12 13 ar 16 12 14 ar 17 13 15 ar 18 14 16 ar 19 15 17 ar 20 16 17 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE BRN 1124197 16 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.2600 1.9070 0.0000 O.3 1 <1> 0.0000 2 C 2.9510 0.9560 0.0000 C.2 1 <1> 0.0000 3 N 3.7600 0.3680 0.0000 N.am 1 <1> 0.0000 4 C 3.7600 -0.6320 0.0000 C.ar 1 <1> 0.0000 5 C 2.8940 -1.1320 0.0000 C.ar 1 <1> 0.0000 6 C 2.8940 -2.1320 0.0000 C.ar 1 <1> 0.0000 7 C 3.7600 -2.6320 0.0000 C.ar 1 <1> 0.0000 8 C 4.6260 -2.1320 0.0000 C.ar 1 <1> 0.0000 9 O 3.7600 -3.6320 0.0000 O.3 1 <1> 0.0000 10 C 4.6260 -4.1320 0.0000 C.3 1 <1> 0.0000 11 C 4.6260 -1.1320 0.0000 C.ar 1 <1> 0.0000 12 C 4.5690 0.9560 0.0000 C.3 1 <1> 0.0000 13 O 2.0000 0.6470 0.0000 O.2 1 <1> 0.0000 14 C 4.2600 1.9070 0.0000 C.3 1 <1> 0.0000 15 C 4.8480 2.7160 0.0000 C.3 1 <1> 0.0000 16 O 4.4410 3.6300 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 14 1 3 2 3 am 4 2 13 2 5 3 4 1 6 3 12 1 7 4 5 ar 8 4 11 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 7 9 1 13 8 11 ar 14 9 10 1 15 12 14 1 16 14 15 1 17 15 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Bohemamine 19 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.1740 -3.2630 0.0000 O.3 1 <1> 0.0000 2 C 2.2790 -2.2680 0.0000 C.3 1 <1> 0.0000 3 C 2.5880 -1.3170 0.0000 C.3 1 <1> 0.0000 4 C 2.0000 -0.5080 0.0000 C.3 1 <1> 0.0000 5 N 3.5880 -1.3170 0.0000 N.pl3 1 <1> 0.0000 6 C 4.3940 -0.7340 0.0000 C.2 1 <1> 0.0000 7 C 5.1970 -1.3190 0.0000 C.2 1 <1> 0.0000 8 C 4.8910 -2.2650 0.0000 C.2 1 <1> 0.0000 9 O 5.4800 -3.0730 0.0000 O.2 1 <1> 0.0000 10 N 4.3950 0.2660 0.0000 N.am 1 <1> 0.0000 11 C 5.2620 0.7640 0.0000 C.2 1 <1> 0.0000 12 C 5.2640 1.7640 0.0000 C.2 1 <1> 0.0000 13 C 6.1310 2.2630 0.0000 C.2 1 <1> 0.0000 14 C 6.9960 1.7610 0.0000 C.3 1 <1> 0.0000 15 C 6.1320 3.2630 0.0000 C.3 1 <1> 0.0000 16 O 6.1270 0.2630 0.0000 O.2 1 <1> 0.0000 17 C 3.8970 -2.2680 0.0000 C.3 1 <1> 0.0000 18 C 4.2060 -3.2190 0.0000 C.3 1 <1> 0.0000 19 C 3.0880 -2.8550 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 19 1 3 2 3 1 4 2 19 1 5 3 4 1 6 3 5 1 7 5 6 1 8 5 17 1 9 6 7 2 10 6 10 1 11 7 8 1 12 8 9 2 13 8 17 1 14 10 11 am 15 11 12 1 16 11 16 2 17 12 13 2 18 13 14 1 19 13 15 1 20 17 18 1 21 17 19 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Pentalenolactone P 20 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.1630 0.2060 0.0000 O.3 1 <1> 0.0000 2 C 6.3700 0.8150 0.0000 C.3 1 <1> 0.0000 3 C 6.2390 -0.1770 0.0000 C.3 1 <1> 0.0000 4 C 6.6030 -1.2820 0.0000 C.2 1 <1> 0.0000 5 O 7.5940 -1.4200 0.0000 O.2 1 <1> 0.0000 6 O 5.9760 -2.0670 0.0000 O.3 1 <1> 0.0000 7 C 5.1380 -1.8310 0.0000 C.3 1 <1> 0.0000 8 C 4.9410 -0.8140 0.0000 C.3 1 <1> 0.0000 9 C 3.9470 -0.8130 0.0000 C.2 1 <1> 0.0000 10 C 3.3590 -1.6220 0.0000 C.2 1 <1> 0.0000 11 O 3.7660 -2.5360 0.0000 O.2 1 <1> 0.0000 12 O 2.3640 -1.5180 0.0000 O.3 1 <1> 0.0000 13 C 3.6390 0.1320 0.0000 C.2 1 <1> 0.0000 14 C 4.4410 0.7180 0.0000 C.3 1 <1> 0.0000 15 C 4.7500 1.6690 0.0000 C.3 1 <1> 0.0000 16 C 5.2500 2.5360 0.0000 C.3 1 <1> 0.0000 17 C 5.7500 1.6690 0.0000 C.3 1 <1> 0.0000 18 C 6.7500 1.6690 0.0000 C.3 1 <1> 0.0000 19 C 6.0600 0.7180 0.0000 C.3 1 <1> 0.0000 20 C 5.2500 0.1300 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 2 3 1 4 3 4 1 5 3 20 1 6 4 5 2 7 4 6 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 20 1 12 9 10 1 13 9 13 2 14 10 11 2 15 10 12 1 16 13 14 1 17 14 15 1 18 14 20 1 19 15 16 1 20 15 17 1 21 16 17 1 22 17 18 1 23 17 19 1 24 19 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 7-deoxyechinosporin 15 17 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 6 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 7 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 10 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 11 N 0.0000 0.0000 0.0000 N.am 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 14 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 13 1 3 1 15 1 4 2 3 2 5 3 4 1 6 4 5 1 7 4 15 1 8 5 6 1 9 5 7 1 10 6 13 1 11 7 8 1 12 8 9 1 13 8 12 2 14 9 10 2 15 9 11 am 16 12 15 1 17 13 14 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE phosphinopyruvate 9 8 1 0 0 SMALL NO_CHARGES @ATOM 1 P 2.8660 -0.2500 0.0000 P.3 1 <1> 0.0000 2 C 3.7320 0.2500 0.0000 C.3 1 <1> 0.0000 3 C 4.5980 -0.2500 0.0000 C.2 1 <1> 0.0000 4 C 5.4640 0.2500 0.0000 C.2 1 <1> 0.0000 5 O 5.4640 1.2500 0.0000 O.2 1 <1> 0.0000 6 O 6.3300 -0.2500 0.0000 O.3 1 <1> 0.0000 7 O 4.5980 -1.2500 0.0000 O.2 1 <1> 0.0000 8 O 2.8660 -1.2500 0.0000 O.2 1 <1> 0.0000 9 O 2.0000 0.2500 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 2 3 1 9 2 4 2 3 1 5 3 4 1 6 3 7 2 7 4 5 2 8 4 6 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Butalactin 16 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.3250 2.7020 0.0000 O.3 1 <1> 0.0000 2 C 7.8250 1.8360 0.0000 C.3 1 <1> 0.0000 3 C 8.6910 1.3360 0.0000 C.3 1 <1> 0.0000 4 C 6.8250 1.8360 0.0000 C.3 1 <1> 0.0000 5 C 5.9590 1.3360 0.0000 C.2 1 <1> 0.0000 6 C 5.9590 0.3360 0.0000 C.2 1 <1> 0.0000 7 C 5.0930 -0.1640 0.0000 C.2 1 <1> 0.0000 8 C 5.0930 -1.1640 0.0000 C.3 1 <1> 0.0000 9 C 5.9020 -1.7510 0.0000 C.2 1 <1> 0.0000 10 O 6.8530 -1.4420 0.0000 O.2 1 <1> 0.0000 11 O 5.5930 -2.7020 0.0000 O.3 1 <1> 0.0000 12 C 4.5930 -2.7020 0.0000 C.3 1 <1> 0.0000 13 C 4.2840 -1.7510 0.0000 C.3 1 <1> 0.0000 14 C 3.3330 -1.4420 0.0000 C.3 1 <1> 0.0000 15 O 2.5900 -2.1120 0.0000 O.3 1 <1> 0.0000 16 O 4.2270 0.3360 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 2 4 1 5 4 5 1 6 5 6 2 7 6 7 1 8 7 8 1 9 7 16 2 10 8 9 1 11 8 13 1 12 9 10 2 13 9 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Defucogilvocarcin V 26 29 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.4760 -0.2640 0.0000 O.3 1 <1> 0.0000 2 C 6.4840 0.7780 0.0000 C.2 1 <1> 0.0000 3 C 5.5820 1.2980 0.0000 C.ar 1 <1> 0.0000 4 C 5.5900 2.3830 0.0000 C.ar 1 <1> 0.0000 5 C 4.6500 2.9260 0.0000 C.ar 1 <1> 0.0000 6 C 4.6470 3.9260 0.0000 C.2 1 <1> 0.0000 7 C 3.7790 4.4220 0.0000 C.2 1 <1> 0.0000 8 C 3.7150 2.3760 0.0000 C.ar 1 <1> 0.0000 9 C 3.7320 1.2910 0.0000 C.ar 1 <1> 0.0000 10 O 2.8760 0.7750 0.0000 O.3 1 <1> 0.0000 11 C 2.0000 1.2580 0.0000 C.3 1 <1> 0.0000 12 C 4.6840 0.7700 0.0000 C.ar 1 <1> 0.0000 13 C 4.7000 -0.2710 0.0000 C.ar 1 <1> 0.0000 14 C 3.8340 -0.7710 0.0000 C.ar 1 <1> 0.0000 15 C 3.8340 -1.7710 0.0000 C.ar 1 <1> 0.0000 16 C 4.7000 -2.2710 0.0000 C.ar 1 <1> 0.0000 17 C 4.6840 -3.3120 0.0000 C.ar 1 <1> 0.0000 18 C 5.5820 -3.8400 0.0000 C.ar 1 <1> 0.0000 19 C 6.4840 -3.3190 0.0000 C.ar 1 <1> 0.0000 20 C 6.4760 -2.2780 0.0000 C.ar 1 <1> 0.0000 21 O 3.8120 -3.8020 0.0000 O.3 1 <1> 0.0000 22 C 5.5660 -1.7710 0.0000 C.ar 1 <1> 0.0000 23 O 2.9680 -2.2710 0.0000 O.3 1 <1> 0.0000 24 C 2.1020 -1.7710 0.0000 C.3 1 <1> 0.0000 25 O 7.3520 1.2740 0.0000 O.2 1 <1> 0.0000 26 C 5.5660 -0.7710 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 26 1 3 2 3 1 4 2 25 2 5 3 4 ar 6 3 12 ar 7 4 5 ar 8 5 6 1 9 5 8 ar 10 6 7 2 11 8 9 ar 12 9 10 1 13 9 12 ar 14 10 11 1 15 12 13 1 16 13 14 ar 17 13 26 ar 18 14 15 ar 19 15 16 ar 20 15 23 1 21 16 17 ar 22 16 22 ar 23 17 18 ar 24 17 21 1 25 18 19 ar 26 19 20 ar 27 20 22 ar 28 22 26 ar 29 23 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 24829329 20 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7320 1.8660 0.0000 O.2 1 <1> 0.0000 2 C 3.7320 0.8660 0.0000 C.2 1 <1> 0.0000 3 C 2.8660 0.3660 0.0000 C.2 1 <1> 0.0000 4 C 2.8660 -0.6340 0.0000 C.2 1 <1> 0.0000 5 C 2.0000 -1.1340 0.0000 C.3 1 <1> 0.0000 6 N 3.7320 -1.1340 0.0000 N.2 1 <1> 0.0000 7 C 4.5980 -0.6340 0.0000 C.2 1 <1> 0.0000 8 N 5.5440 -0.9390 0.0000 N.2 1 <1> 0.0000 9 C 6.1280 -0.1340 0.0000 C.2 1 <1> 0.0000 10 C 7.1280 -0.1340 0.0000 C.3 1 <1> 0.0000 11 C 7.6280 -1.0000 0.0000 C.2 1 <1> 0.0000 12 C 8.6280 -1.0000 0.0000 C.ar 1 <1> 0.0000 13 C 9.1280 -1.8660 0.0000 C.ar 1 <1> 0.0000 14 C 10.1280 -1.8660 0.0000 C.ar 1 <1> 0.0000 15 C 10.6280 -1.0000 0.0000 C.ar 1 <1> 0.0000 16 C 10.1280 -0.1340 0.0000 C.ar 1 <1> 0.0000 17 C 9.1280 -0.1340 0.0000 C.ar 1 <1> 0.0000 18 O 7.1280 -1.8660 0.0000 O.2 1 <1> 0.0000 19 N 5.5440 0.6710 0.0000 N.pl3 1 <1> 0.0000 20 N 4.5980 0.3660 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 20 am 4 3 4 2 5 4 5 1 6 4 6 1 7 6 7 2 8 7 8 1 9 7 20 1 10 8 9 2 11 9 10 1 12 9 19 1 13 10 11 1 14 11 12 1 15 11 18 2 16 12 13 ar 17 12 17 ar 18 13 14 ar 19 14 15 ar 20 15 16 ar 21 16 17 ar 22 19 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Macromomycin B 18 19 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7320 1.7600 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 1.2600 0.0000 C.2 1 <1> 0.0000 3 C 2.0000 1.7600 0.0000 C.2 1 <1> 0.0000 4 C 2.8660 0.2600 0.0000 C.2 1 <1> 0.0000 5 N 3.7320 -0.2400 0.0000 N.am 1 <1> 0.0000 6 C 4.5980 0.2600 0.0000 C.ar 1 <1> 0.0000 7 C 5.4920 -0.2740 0.0000 C.ar 1 <1> 0.0000 8 C 5.4800 -1.2740 0.0000 C.2 1 <1> 0.0000 9 O 4.6090 -1.7640 0.0000 O.2 1 <1> 0.0000 10 O 6.3410 -1.7840 0.0000 O.3 1 <1> 0.0000 11 C 6.3290 -2.7840 0.0000 C.3 1 <1> 0.0000 12 C 6.3980 0.2390 0.0000 C.ar 1 <1> 0.0000 13 C 6.3980 1.2810 0.0000 C.ar 1 <1> 0.0000 14 C 5.4920 1.7950 0.0000 C.ar 1 <1> 0.0000 15 O 7.2620 1.7840 0.0000 O.3 1 <1> 0.0000 16 C 7.2580 2.7840 0.0000 C.3 1 <1> 0.0000 17 O 2.0000 -0.2400 0.0000 O.2 1 <1> 0.0000 18 C 4.5980 1.2600 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 18 1 3 2 3 2 4 2 4 1 5 4 5 am 6 4 17 2 7 5 6 1 8 6 7 ar 9 6 18 ar 10 7 8 1 11 7 12 ar 12 8 9 2 13 8 10 1 14 10 11 1 15 12 13 ar 16 13 14 ar 17 13 15 1 18 14 18 ar 19 15 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE VD 844 13 14 1 0 0 SMALL NO_CHARGES @ATOM 1 S 5.4850 -0.2230 0.0000 S.3 1 <1> 0.0000 2 C 4.5390 -0.5280 0.0000 C.2 1 <1> 0.0000 3 C 4.5390 -1.5280 0.0000 C.2 1 <1> 0.0000 4 C 5.4850 -1.8320 0.0000 C.2 1 <1> 0.0000 5 N 3.5880 -1.8370 0.0000 N.am 1 <1> 0.0000 6 C 3.0000 -1.0280 0.0000 C.2 1 <1> 0.0000 7 O 2.0000 -1.0280 0.0000 O.2 1 <1> 0.0000 8 C 3.5880 -0.2190 0.0000 C.2 1 <1> 0.0000 9 N 3.2790 0.7320 0.0000 N.am 1 <1> 0.0000 10 C 3.9480 1.4750 0.0000 C.2 1 <1> 0.0000 11 O 3.6390 2.4260 0.0000 O.2 1 <1> 0.0000 12 C 2.3010 0.9400 0.0000 C.3 1 <1> 0.0000 13 S 6.0690 -1.0280 0.0000 S.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 13 1 3 2 3 1 4 2 8 2 5 3 4 2 6 3 5 1 7 4 13 1 8 5 6 am 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 am 13 9 12 1 14 10 11 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE FK409 15 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 -0.7500 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 -1.7500 0.0000 C.3 1 <1> 0.0000 3 C 4.5980 -2.2500 0.0000 C.3 1 <1> 0.0000 4 N 6.3300 -0.2500 0.0000 N.2 1 <1> 0.0000 5 C 6.3300 0.7500 0.0000 C.2 1 <1> 0.0000 6 C 7.1960 1.2500 0.0000 C.2 1 <1> 0.0000 7 N 8.0620 0.7500 0.0000 N.am 1 <1> 0.0000 8 O 7.1960 2.2500 0.0000 O.2 1 <1> 0.0000 9 C 5.4640 1.2500 0.0000 C.2 1 <1> 0.0000 10 C 4.5980 0.7500 0.0000 C.2 1 <1> 0.0000 11 C 3.7320 1.2500 0.0000 C.3 1 <1> 0.0000 12 C 3.7320 2.2500 0.0000 C.3 1 <1> 0.0000 13 N 2.8660 0.7500 0.0000 N.pl3 1 <1> 0.0000 14 O 2.8660 -0.2500 0.0000 O.2 1 <1> 0.0000 15 O 2.0000 1.2500 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 4 5 2 5 5 6 1 6 5 9 1 7 6 7 am 8 6 8 2 9 9 10 2 10 10 11 1 11 11 12 1 12 11 13 1 13 13 14 2 14 13 15 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Nitrosoxacin C 18 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 1.0000 0.0000 O.3 1 <1> 0.0000 2 N 3.4030 0.5000 0.0000 N.pl3 1 <1> 0.0000 3 C 4.2690 1.0000 0.0000 C.3 1 <1> 0.0000 4 C 5.1350 0.5000 0.0000 C.3 1 <1> 0.0000 5 C 6.0010 1.0000 0.0000 C.3 1 <1> 0.0000 6 C 6.8670 0.5000 0.0000 C.3 1 <1> 0.0000 7 C 7.7330 1.0000 0.0000 C.3 1 <1> 0.0000 8 C 8.5990 0.5000 0.0000 C.3 1 <1> 0.0000 9 C 9.4650 1.0000 0.0000 C.3 1 <1> 0.0000 10 C 10.3310 0.5000 0.0000 C.3 1 <1> 0.0000 11 C 11.1970 1.0000 0.0000 C.3 1 <1> 0.0000 12 C 12.0630 0.5000 0.0000 C.3 1 <1> 0.0000 13 C 12.9290 1.0000 0.0000 C.3 1 <1> 0.0000 14 C 13.7950 0.5000 0.0000 C.3 1 <1> 0.0000 15 C 13.7950 -0.5000 0.0000 C.3 1 <1> 0.0000 16 C 14.6610 1.0000 0.0000 C.3 1 <1> 0.0000 17 N 3.4030 -0.5000 0.0000 N.2 1 <1> 0.0000 18 O 2.5370 -1.0000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 17 1 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 14 16 1 17 17 18 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE oxaloterpin d 27 29 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 7 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 11 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 12 N 0.0000 0.0000 0.0000 N.am 1 <1> 0.0000 13 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 18 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 19 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 20 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 21 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 22 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 23 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 24 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 25 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 26 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 27 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 20 1 3 1 27 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 18 1 8 5 6 1 9 5 16 1 10 5 17 1 11 6 7 1 12 6 14 1 13 7 8 1 14 8 9 1 15 9 10 1 16 9 13 2 17 10 11 2 18 10 12 am 19 14 15 1 20 15 18 1 21 18 19 1 22 18 27 1 23 20 21 1 24 21 22 1 25 21 24 1 26 21 25 1 27 22 23 2 28 25 26 1 29 26 27 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Gastrophenzine 24 26 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 5.2850 10.6740 0.0000 Cl 1 <1> 0.0000 2 C 5.2850 9.6740 0.0000 C.ar 1 <1> 0.0000 3 C 6.1510 9.1740 0.0000 C.ar 1 <1> 0.0000 4 C 6.1510 8.1740 0.0000 C.ar 1 <1> 0.0000 5 C 5.2850 7.6740 0.0000 C.ar 1 <1> 0.0000 6 C 4.4190 8.1740 0.0000 C.ar 1 <1> 0.0000 7 C 5.2850 6.6740 0.0000 C.3 1 <1> 0.0000 8 C 6.1510 6.1740 0.0000 C.ar 1 <1> 0.0000 9 C 7.0450 6.7090 0.0000 C.ar 1 <1> 0.0000 10 C 7.9510 6.1950 0.0000 C.ar 1 <1> 0.0000 11 C 7.9510 5.1540 0.0000 C.ar 1 <1> 0.0000 12 C 7.0450 4.6400 0.0000 C.ar 1 <1> 0.0000 13 N 7.0330 3.6400 0.0000 N.am 1 <1> 0.0000 14 C 7.8940 3.1300 0.0000 C.2 1 <1> 0.0000 15 O 8.7650 3.6200 0.0000 O.2 1 <1> 0.0000 16 O 7.8820 2.1300 0.0000 O.3 1 <1> 0.0000 17 C 8.7420 1.6200 0.0000 C.3 1 <1> 0.0000 18 C 8.7310 0.6200 0.0000 C.3 1 <1> 0.0000 19 C 6.1510 5.1740 0.0000 C.ar 1 <1> 0.0000 20 C 5.2850 4.6740 0.0000 C.3 1 <1> 0.0000 21 N 4.4190 5.1740 0.0000 N.3 1 <1> 0.0000 22 C 3.5530 4.6740 0.0000 C.3 1 <1> 0.0000 23 C 4.4190 6.1740 0.0000 C.3 1 <1> 0.0000 24 C 4.4190 9.1740 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 24 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 24 ar 9 7 8 1 10 7 23 1 11 8 9 ar 12 8 19 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 1 17 12 19 ar 18 13 14 am 19 14 15 2 20 14 16 1 21 16 17 1 22 17 18 1 23 19 20 1 24 20 21 1 25 21 22 1 26 21 23 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE EBELACTONE B 25 25 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6730 1.8800 0.0000 O.3 1 <1> 0.0000 2 C 3.6730 1.8800 0.0000 C.2 1 <1> 0.0000 3 C 3.6730 0.8800 0.0000 C.3 1 <1> 0.0000 4 C 2.9660 0.1720 0.0000 C.3 1 <1> 0.0000 5 C 2.0000 0.4310 0.0000 C.3 1 <1> 0.0000 6 O 2.9660 2.5870 0.0000 O.2 1 <1> 0.0000 7 C 4.6730 0.8800 0.0000 C.3 1 <1> 0.0000 8 C 5.3800 0.1720 0.0000 C.3 1 <1> 0.0000 9 C 5.1210 -0.7940 0.0000 C.3 1 <1> 0.0000 10 C 6.3460 0.4310 0.0000 C.3 1 <1> 0.0000 11 C 7.0530 -0.2760 0.0000 C.2 1 <1> 0.0000 12 C 6.7940 -1.2420 0.0000 C.3 1 <1> 0.0000 13 C 8.0190 -0.0170 0.0000 C.2 1 <1> 0.0000 14 C 8.7260 -0.7240 0.0000 C.3 1 <1> 0.0000 15 C 8.4670 -1.6900 0.0000 C.3 1 <1> 0.0000 16 C 9.6920 -0.4650 0.0000 C.2 1 <1> 0.0000 17 C 10.3990 -1.1720 0.0000 C.3 1 <1> 0.0000 18 C 10.1400 -2.1380 0.0000 C.3 1 <1> 0.0000 19 C 11.3650 -0.9140 0.0000 C.3 1 <1> 0.0000 20 C 12.0720 -1.6210 0.0000 C.3 1 <1> 0.0000 21 C 11.8140 -2.5870 0.0000 C.3 1 <1> 0.0000 22 C 13.0380 -1.3620 0.0000 C.3 1 <1> 0.0000 23 C 13.7450 -2.0690 0.0000 C.3 1 <1> 0.0000 24 O 11.6240 0.0520 0.0000 O.3 1 <1> 0.0000 25 O 9.9510 0.5010 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 6 2 5 3 4 1 6 3 7 1 7 4 5 1 8 7 8 1 9 8 9 1 10 8 10 1 11 10 11 1 12 11 12 1 13 11 13 2 14 13 14 1 15 14 15 1 16 14 16 1 17 16 17 1 18 16 25 2 19 17 18 1 20 17 19 1 21 19 20 1 22 19 24 1 23 20 21 1 24 20 22 1 25 22 23 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NONAME 22 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.0660 1.0350 0.0000 O.3 1 <1> 0.0000 2 O 6.3340 1.0150 0.0000 O.2 1 <1> 0.0000 3 N 5.4570 -0.5100 0.0000 N.ar 1 <1> 0.0000 4 N 5.4570 -2.5100 0.0000 N.ar 1 <1> 0.0000 5 C 3.6970 -0.4750 0.0000 C.ar 1 <1> 0.0000 6 C 4.5910 -1.0100 0.0000 C.ar 1 <1> 0.0000 7 C 3.7090 0.5250 0.0000 C.3 1 <1> 0.0000 8 C 4.5910 -2.0100 0.0000 C.ar 1 <1> 0.0000 9 C 6.3230 -1.0100 0.0000 C.ar 1 <1> 0.0000 10 C 6.3230 -2.0100 0.0000 C.ar 1 <1> 0.0000 11 C 2.7910 -0.9890 0.0000 C.ar 1 <1> 0.0000 12 C 3.6970 -2.5450 0.0000 C.ar 1 <1> 0.0000 13 C 2.8490 1.0350 0.0000 C.2 1 <1> 0.0000 14 C 7.2170 -0.4750 0.0000 C.ar 1 <1> 0.0000 15 C 2.7910 -2.0310 0.0000 C.ar 1 <1> 0.0000 16 C 7.2170 -2.5450 0.0000 C.ar 1 <1> 0.0000 17 C 2.8600 2.0350 0.0000 C.2 1 <1> 0.0000 18 C 8.1230 -0.9890 0.0000 C.ar 1 <1> 0.0000 19 C 8.1230 -2.0310 0.0000 C.ar 1 <1> 0.0000 20 C 2.0000 2.5450 0.0000 C.3 1 <1> 0.0000 21 C 3.7320 2.5250 0.0000 C.3 1 <1> 0.0000 22 C 7.2060 0.5250 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 22 1 2 2 22 2 3 3 6 ar 4 3 9 ar 5 4 8 ar 6 4 10 ar 7 5 6 ar 8 5 7 1 9 5 11 ar 10 6 8 ar 11 7 13 1 12 8 12 ar 13 9 10 ar 14 9 14 ar 15 10 16 ar 16 11 15 ar 17 12 15 ar 18 13 17 2 19 14 18 ar 20 14 22 1 21 16 19 ar 22 17 20 1 23 17 21 1 24 18 19 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE ebelactone a 24 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7070 1.8800 0.0000 O.3 1 <1> 0.0000 2 C 2.7070 1.8800 0.0000 C.2 1 <1> 0.0000 3 C 2.7070 0.8800 0.0000 C.3 1 <1> 0.0000 4 C 2.0000 0.1720 0.0000 C.3 1 <1> 0.0000 5 O 2.0000 2.5870 0.0000 O.2 1 <1> 0.0000 6 C 3.7070 0.8800 0.0000 C.3 1 <1> 0.0000 7 C 4.4140 0.1720 0.0000 C.3 1 <1> 0.0000 8 C 4.1550 -0.7940 0.0000 C.3 1 <1> 0.0000 9 C 5.3800 0.4310 0.0000 C.3 1 <1> 0.0000 10 C 6.0870 -0.2760 0.0000 C.2 1 <1> 0.0000 11 C 5.8280 -1.2420 0.0000 C.3 1 <1> 0.0000 12 C 7.0530 -0.0170 0.0000 C.2 1 <1> 0.0000 13 C 7.7600 -0.7240 0.0000 C.3 1 <1> 0.0000 14 C 7.5020 -1.6900 0.0000 C.3 1 <1> 0.0000 15 C 8.7260 -0.4650 0.0000 C.2 1 <1> 0.0000 16 C 9.4330 -1.1720 0.0000 C.3 1 <1> 0.0000 17 C 9.1740 -2.1380 0.0000 C.3 1 <1> 0.0000 18 C 10.3990 -0.9140 0.0000 C.3 1 <1> 0.0000 19 C 11.1060 -1.6210 0.0000 C.3 1 <1> 0.0000 20 C 10.8480 -2.5870 0.0000 C.3 1 <1> 0.0000 21 C 12.0720 -1.3620 0.0000 C.3 1 <1> 0.0000 22 C 12.7790 -2.0690 0.0000 C.3 1 <1> 0.0000 23 O 10.6580 0.0520 0.0000 O.3 1 <1> 0.0000 24 O 8.9850 0.5010 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 5 2 5 3 4 1 6 3 6 1 7 6 7 1 8 7 8 1 9 7 9 1 10 9 10 1 11 10 11 1 12 10 12 2 13 12 13 1 14 13 14 1 15 13 15 1 16 15 16 1 17 15 24 2 18 16 17 1 19 16 18 1 20 18 19 1 21 18 23 1 22 19 20 1 23 19 21 1 24 21 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Triacsin A 15 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 14.1240 -0.2500 0.0000 O.2 1 <1> 0.0000 2 N 13.2580 0.2500 0.0000 N.2 1 <1> 0.0000 3 N 12.3920 -0.2500 0.0000 N.pl3 1 <1> 0.0000 4 N 11.5260 0.2500 0.0000 N.2 1 <1> 0.0000 5 C 10.6600 -0.2500 0.0000 C.2 1 <1> 0.0000 6 C 9.7940 0.2500 0.0000 C.2 1 <1> 0.0000 7 C 8.9280 -0.2500 0.0000 C.2 1 <1> 0.0000 8 C 8.0620 0.2500 0.0000 C.2 1 <1> 0.0000 9 C 7.1960 -0.2500 0.0000 C.2 1 <1> 0.0000 10 C 6.3300 0.2500 0.0000 C.3 1 <1> 0.0000 11 C 5.4640 -0.2500 0.0000 C.3 1 <1> 0.0000 12 C 4.5980 0.2500 0.0000 C.3 1 <1> 0.0000 13 C 3.7320 -0.2500 0.0000 C.3 1 <1> 0.0000 14 C 2.8660 0.2500 0.0000 C.3 1 <1> 0.0000 15 C 2.0000 -0.2500 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 2 5 5 6 1 6 6 7 2 7 7 8 1 8 8 9 2 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Pironetin 23 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 -1.5000 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 -2.5000 0.0000 C.3 1 <1> 0.0000 3 C 4.5980 -1.0000 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 -1.5000 0.0000 C.3 1 <1> 0.0000 5 C 2.8660 -1.0000 0.0000 C.3 1 <1> 0.0000 6 C 3.7320 -2.5000 0.0000 C.3 1 <1> 0.0000 7 C 2.8660 -3.0000 0.0000 C.2 1 <1> 0.0000 8 C 2.8660 -4.0000 0.0000 C.2 1 <1> 0.0000 9 C 2.0000 -4.5000 0.0000 C.3 1 <1> 0.0000 10 C 4.5980 0.0000 0.0000 C.3 1 <1> 0.0000 11 C 3.7320 0.5000 0.0000 C.3 1 <1> 0.0000 12 C 5.4640 0.5000 0.0000 C.3 1 <1> 0.0000 13 C 5.4640 1.5000 0.0000 C.3 1 <1> 0.0000 14 C 6.3300 2.0000 0.0000 C.3 1 <1> 0.0000 15 C 6.3300 3.0000 0.0000 C.3 1 <1> 0.0000 16 C 7.1960 3.5000 0.0000 C.2 1 <1> 0.0000 17 C 8.0620 3.0000 0.0000 C.2 1 <1> 0.0000 18 C 8.0620 2.0000 0.0000 C.2 1 <1> 0.0000 19 O 8.9280 1.5000 0.0000 O.2 1 <1> 0.0000 20 C 5.4640 3.5000 0.0000 C.3 1 <1> 0.0000 21 C 5.4640 4.5000 0.0000 C.3 1 <1> 0.0000 22 O 7.1960 1.5000 0.0000 O.3 1 <1> 0.0000 23 O 6.3300 0.0000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 10 1 5 4 5 1 6 4 6 1 7 6 7 1 8 7 8 2 9 8 9 1 10 10 11 1 11 10 12 1 12 12 13 1 13 12 23 1 14 13 14 1 15 14 15 1 16 14 22 1 17 15 16 1 18 15 20 1 19 16 17 2 20 17 18 1 21 18 19 2 22 18 22 1 23 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE triacsin D 15 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 14.1240 0.2500 0.0000 O.2 1 <1> 0.0000 2 N 13.2580 -0.2500 0.0000 N.2 1 <1> 0.0000 3 N 12.3920 0.2500 0.0000 N.pl3 1 <1> 0.0000 4 N 11.5260 -0.2500 0.0000 N.2 1 <1> 0.0000 5 C 10.6600 0.2500 0.0000 C.2 1 <1> 0.0000 6 C 9.7940 -0.2500 0.0000 C.2 1 <1> 0.0000 7 C 8.9280 0.2500 0.0000 C.2 1 <1> 0.0000 8 C 8.0620 -0.2500 0.0000 C.2 1 <1> 0.0000 9 C 7.1960 0.2500 0.0000 C.2 1 <1> 0.0000 10 C 6.3300 -0.2500 0.0000 C.2 1 <1> 0.0000 11 C 5.4640 0.2500 0.0000 C.2 1 <1> 0.0000 12 C 4.5980 -0.2500 0.0000 C.3 1 <1> 0.0000 13 C 3.7320 0.2500 0.0000 C.3 1 <1> 0.0000 14 C 2.8660 -0.2500 0.0000 C.3 1 <1> 0.0000 15 C 2.0000 0.2500 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 2 5 5 6 1 6 6 7 2 7 7 8 1 8 8 9 2 9 9 10 1 10 10 11 2 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE triacsin c 15 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.0000 -0.2500 0.0000 O.2 1 <1> 0.0000 2 N 2.8660 0.2500 0.0000 N.2 1 <1> 0.0000 3 N 3.7320 -0.2500 0.0000 N.pl3 1 <1> 0.0000 4 N 4.5980 0.2500 0.0000 N.2 1 <1> 0.0000 5 C 5.4640 -0.2500 0.0000 C.2 1 <1> 0.0000 6 C 6.3300 0.2500 0.0000 C.2 1 <1> 0.0000 7 C 7.1960 -0.2500 0.0000 C.2 1 <1> 0.0000 8 C 8.0620 0.2500 0.0000 C.2 1 <1> 0.0000 9 C 8.9280 -0.2500 0.0000 C.2 1 <1> 0.0000 10 C 9.7940 0.2500 0.0000 C.3 1 <1> 0.0000 11 C 10.6600 -0.2500 0.0000 C.2 1 <1> 0.0000 12 C 11.5260 0.2500 0.0000 C.2 1 <1> 0.0000 13 C 12.3920 -0.2500 0.0000 C.3 1 <1> 0.0000 14 C 13.2580 0.2500 0.0000 C.3 1 <1> 0.0000 15 C 14.1240 -0.2500 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 2 5 5 6 1 6 6 7 2 7 7 8 1 8 8 9 2 9 9 10 1 10 10 11 1 11 11 12 2 12 12 13 1 13 13 14 1 14 14 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Albocycline, 2,3-dihydro- 22 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6260 1.1340 0.0000 O.3 1 <1> 0.0000 2 C 3.6260 1.1340 0.0000 C.2 1 <1> 0.0000 3 C 3.1260 0.2680 0.0000 C.3 1 <1> 0.0000 4 C 3.6260 -0.5980 0.0000 C.3 1 <1> 0.0000 5 C 3.1260 -1.4640 0.0000 C.3 1 <1> 0.0000 6 C 2.4190 -0.7560 0.0000 C.3 1 <1> 0.0000 7 C 3.6260 -2.3300 0.0000 C.2 1 <1> 0.0000 8 C 4.6260 -2.3300 0.0000 C.2 1 <1> 0.0000 9 C 5.1260 -1.4640 0.0000 C.3 1 <1> 0.0000 10 C 6.1260 -1.4640 0.0000 C.2 1 <1> 0.0000 11 C 6.6260 -2.3300 0.0000 C.3 1 <1> 0.0000 12 C 6.6260 -0.5980 0.0000 C.2 1 <1> 0.0000 13 C 6.1260 0.2680 0.0000 C.3 1 <1> 0.0000 14 C 6.6260 1.1340 0.0000 C.3 1 <1> 0.0000 15 C 6.1260 2.0010 0.0000 C.3 1 <1> 0.0000 16 C 6.6260 2.8660 0.0000 C.3 1 <1> 0.0000 17 O 4.6260 -0.5980 0.0000 O.3 1 <1> 0.0000 18 C 5.1260 0.2680 0.0000 C.3 1 <1> 0.0000 19 O 2.1600 -1.7220 0.0000 O.3 1 <1> 0.0000 20 O 3.1260 2.0010 0.0000 O.2 1 <1> 0.0000 21 C 5.1260 2.0010 0.0000 C.3 1 <1> 0.0000 22 C 4.6260 2.8660 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 21 1 3 2 3 1 4 2 20 2 5 3 4 1 6 4 5 1 7 5 6 1 8 5 7 1 9 5 19 1 10 7 8 2 11 8 9 1 12 9 10 1 13 9 17 1 14 10 11 1 15 10 12 2 16 12 13 1 17 13 14 1 18 14 15 1 19 15 16 1 20 15 21 1 21 17 18 1 22 21 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE ELAIOMYCIN 18 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.5000 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 1.0000 0.0000 C.3 1 <1> 0.0000 3 C 3.4030 2.0000 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 0.5000 0.0000 C.3 1 <1> 0.0000 5 C 4.2690 -0.5000 0.0000 C.3 1 <1> 0.0000 6 O 3.4030 -1.0000 0.0000 O.3 1 <1> 0.0000 7 C 3.4030 -2.0000 0.0000 C.3 1 <1> 0.0000 8 N 5.1350 1.0000 0.0000 N.2 1 <1> 0.0000 9 N 6.0010 0.5000 0.0000 N.pl3 1 <1> 0.0000 10 C 6.8670 1.0000 0.0000 C.2 1 <1> 0.0000 11 C 7.7330 0.5000 0.0000 C.2 1 <1> 0.0000 12 C 8.5990 1.0000 0.0000 C.3 1 <1> 0.0000 13 C 9.4650 0.5000 0.0000 C.3 1 <1> 0.0000 14 C 10.3310 1.0000 0.0000 C.3 1 <1> 0.0000 15 C 11.1970 0.5000 0.0000 C.3 1 <1> 0.0000 16 C 12.0630 1.0000 0.0000 C.3 1 <1> 0.0000 17 C 12.9290 0.5000 0.0000 C.3 1 <1> 0.0000 18 O 6.0010 -0.5000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 4 8 1 6 5 6 1 7 6 7 1 8 8 9 2 9 9 10 1 10 9 18 2 11 10 11 2 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Triacsin B 15 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 14.1240 -0.2500 0.0000 O.2 1 <1> 0.0000 2 N 13.2580 0.2500 0.0000 N.2 1 <1> 0.0000 3 N 12.3920 -0.2500 0.0000 N.pl3 1 <1> 0.0000 4 N 11.5260 0.2500 0.0000 N.2 1 <1> 0.0000 5 C 10.6600 -0.2500 0.0000 C.2 1 <1> 0.0000 6 C 9.7940 0.2500 0.0000 C.2 1 <1> 0.0000 7 C 8.9280 -0.2500 0.0000 C.2 1 <1> 0.0000 8 C 8.0620 0.2500 0.0000 C.2 1 <1> 0.0000 9 C 7.1960 -0.2500 0.0000 C.2 1 <1> 0.0000 10 C 6.3300 0.2500 0.0000 C.2 1 <1> 0.0000 11 C 5.4640 -0.2500 0.0000 C.2 1 <1> 0.0000 12 C 4.5980 0.2500 0.0000 C.2 1 <1> 0.0000 13 C 3.7320 -0.2500 0.0000 C.2 1 <1> 0.0000 14 C 2.8660 0.2500 0.0000 C.3 1 <1> 0.0000 15 C 2.0000 -0.2500 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 2 5 5 6 1 6 6 7 2 7 7 8 1 8 8 9 2 9 9 10 1 10 10 11 2 11 11 12 1 12 12 13 2 13 13 14 1 14 14 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Albocyclin 22 22 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0000 2.1650 0.0000 O.3 1 <1> 0.0000 2 C 6.5000 1.2990 0.0000 C.2 1 <1> 0.0000 3 C 6.0000 0.4330 0.0000 C.2 1 <1> 0.0000 4 C 6.5000 -0.4330 0.0000 C.2 1 <1> 0.0000 5 C 6.0000 -1.2990 0.0000 C.3 1 <1> 0.0000 6 C 5.9130 -2.2950 0.0000 C.3 1 <1> 0.0000 7 C 5.0000 -1.2990 0.0000 C.2 1 <1> 0.0000 8 C 4.5000 -2.1650 0.0000 C.2 1 <1> 0.0000 9 C 3.5000 -2.1650 0.0000 C.3 1 <1> 0.0000 10 C 3.0000 -1.2990 0.0000 C.2 1 <1> 0.0000 11 C 2.0000 -1.2990 0.0000 C.3 1 <1> 0.0000 12 C 3.5000 -0.4330 0.0000 C.2 1 <1> 0.0000 13 C 3.0000 0.4330 0.0000 C.3 1 <1> 0.0000 14 C 3.5000 1.2990 0.0000 C.3 1 <1> 0.0000 15 C 4.5000 1.2990 0.0000 C.3 1 <1> 0.0000 16 C 4.5000 0.2990 0.0000 C.3 1 <1> 0.0000 17 O 3.0000 -3.0310 0.0000 O.3 1 <1> 0.0000 18 C 2.0000 -3.0310 0.0000 C.3 1 <1> 0.0000 19 O 6.7070 -2.0060 0.0000 O.3 1 <1> 0.0000 20 O 7.5000 1.2990 0.0000 O.2 1 <1> 0.0000 21 C 5.0000 2.1650 0.0000 C.3 1 <1> 0.0000 22 C 4.5000 3.0310 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 21 1 3 2 3 1 4 2 20 2 5 3 4 2 6 4 5 1 7 5 6 1 8 5 7 1 9 5 19 1 10 7 8 2 11 8 9 1 12 9 10 1 13 9 17 1 14 10 11 1 15 10 12 2 16 12 13 1 17 13 14 1 18 14 15 1 19 15 16 1 20 15 21 1 21 17 18 1 22 21 22 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Trichostatic acid 21 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.0000 -0.0600 0.0000 O.2 1 <1> 0.0000 2 C 2.8660 -0.5600 0.0000 C.2 1 <1> 0.0000 3 C 2.8660 -1.5600 0.0000 C.ar 1 <1> 0.0000 4 C 2.0000 -2.0600 0.0000 C.ar 1 <1> 0.0000 5 C 2.0000 -3.0600 0.0000 C.ar 1 <1> 0.0000 6 C 2.8660 -3.5600 0.0000 C.ar 1 <1> 0.0000 7 C 3.7320 -3.0600 0.0000 C.ar 1 <1> 0.0000 8 N 2.8660 -4.5600 0.0000 N.pl3 1 <1> 0.0000 9 C 3.7320 -5.0600 0.0000 C.3 1 <1> 0.0000 10 C 2.0000 -5.0600 0.0000 C.3 1 <1> 0.0000 11 C 3.7320 -2.0600 0.0000 C.ar 1 <1> 0.0000 12 C 3.7320 -0.0600 0.0000 C.3 1 <1> 0.0000 13 C 4.5980 -0.5600 0.0000 C.3 1 <1> 0.0000 14 C 3.7320 0.9400 0.0000 C.2 1 <1> 0.0000 15 C 4.5980 1.4400 0.0000 C.2 1 <1> 0.0000 16 C 4.5980 2.4400 0.0000 C.2 1 <1> 0.0000 17 C 5.4640 2.9400 0.0000 C.2 1 <1> 0.0000 18 C 5.4640 3.9400 0.0000 C.2 1 <1> 0.0000 19 O 4.5980 4.4400 0.0000 O.2 1 <1> 0.0000 20 O 6.3300 4.4400 0.0000 O.3 1 <1> 0.0000 21 C 5.4640 0.9400 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 12 1 4 3 4 ar 5 3 11 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 10 7 11 ar 11 8 9 1 12 8 10 1 13 12 13 1 14 12 14 1 15 14 15 2 16 15 16 1 17 15 21 1 18 16 17 2 19 17 18 1 20 18 19 2 21 18 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Rubiginone B1 24 27 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.6080 -1.2130 0.0000 O.3 1 <1> 0.0000 2 C 4.7520 -1.7300 0.0000 C.3 1 <1> 0.0000 3 C 3.8000 -1.2090 0.0000 C.ar 1 <1> 0.0000 4 C 3.7840 -0.1670 0.0000 C.ar 1 <1> 0.0000 5 C 4.6500 0.3330 0.0000 C.2 1 <1> 0.0000 6 C 4.6500 1.3330 0.0000 C.ar 1 <1> 0.0000 7 C 5.5600 1.8400 0.0000 C.ar 1 <1> 0.0000 8 C 5.5680 2.8810 0.0000 C.ar 1 <1> 0.0000 9 C 4.6660 3.4020 0.0000 C.ar 1 <1> 0.0000 10 C 3.7680 2.8740 0.0000 C.ar 1 <1> 0.0000 11 O 2.8960 3.3640 0.0000 O.3 1 <1> 0.0000 12 C 2.8850 4.3640 0.0000 C.3 1 <1> 0.0000 13 C 3.7840 1.8330 0.0000 C.ar 1 <1> 0.0000 14 C 2.9180 1.3330 0.0000 C.2 1 <1> 0.0000 15 O 2.0520 1.8330 0.0000 O.2 1 <1> 0.0000 16 O 5.5160 -0.1670 0.0000 O.2 1 <1> 0.0000 17 C 2.9180 0.3330 0.0000 C.ar 1 <1> 0.0000 18 C 2.0080 -0.1740 0.0000 C.ar 1 <1> 0.0000 19 C 2.0000 -1.2160 0.0000 C.ar 1 <1> 0.0000 20 C 2.9020 -1.7370 0.0000 C.ar 1 <1> 0.0000 21 C 2.8940 -2.8220 0.0000 C.3 1 <1> 0.0000 22 C 3.8330 -3.3640 0.0000 C.3 1 <1> 0.0000 23 C 3.8370 -4.3640 0.0000 C.3 1 <1> 0.0000 24 C 4.7690 -2.8140 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 24 1 4 3 4 ar 5 3 20 ar 6 4 5 1 7 4 17 ar 8 5 6 1 9 5 16 2 10 6 7 ar 11 6 13 ar 12 7 8 ar 13 8 9 ar 14 9 10 ar 15 10 11 1 16 10 13 ar 17 11 12 1 18 13 14 1 19 14 15 2 20 14 17 1 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 1 25 21 22 1 26 22 23 1 27 22 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE dihydrocineromycin b 21 21 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 14 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 15 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 16 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 17 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 18 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 19 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 20 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 21 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 20 1 4 3 4 1 5 4 5 1 6 5 6 2 7 6 7 1 8 6 19 1 9 7 8 1 10 7 18 2 11 8 9 2 12 9 10 1 13 10 11 1 14 10 16 1 15 10 17 1 16 11 12 1 17 12 13 1 18 13 14 1 19 13 15 2 20 14 20 1 21 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE A 218 19 19 1 0 0 SMALL NO_CHARGES @ATOM 1 O 1.4860 3.1200 0.0000 O.3 1 <1> 0.0000 2 C 1.4860 2.1200 0.0000 C.3 1 <1> 0.0000 3 C 0.6200 1.6200 0.0000 C.3 1 <1> 0.0000 4 C 0.6200 0.6200 0.0000 C.3 1 <1> 0.0000 5 C 2.3520 3.6200 0.0000 C.ar 1 <1> 0.0000 6 C 3.2180 3.1200 0.0000 C.ar 1 <1> 0.0000 7 C 4.0840 3.6200 0.0000 C.ar 1 <1> 0.0000 8 C 4.0840 4.6200 0.0000 C.ar 1 <1> 0.0000 9 C 3.2180 5.1200 0.0000 C.ar 1 <1> 0.0000 10 N 3.2180 6.1200 0.0000 N.am 1 <1> 0.0000 11 C 4.0840 6.6200 0.0000 C.2 1 <1> 0.0000 12 C 4.0840 7.6200 0.0000 C.3 1 <1> 0.0000 13 N 4.9500 8.1200 0.0000 N.3 1 <1> 0.0000 14 C 5.8160 7.6200 0.0000 C.3 1 <1> 0.0000 15 C 6.6820 8.1200 0.0000 C.3 1 <1> 0.0000 16 C 4.9500 9.1200 0.0000 C.3 1 <1> 0.0000 17 C 5.8160 9.6200 0.0000 C.3 1 <1> 0.0000 18 O 4.9500 6.1200 0.0000 O.2 1 <1> 0.0000 19 C 2.3520 4.6200 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 5 6 ar 6 5 19 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 1 11 9 19 ar 12 10 11 am 13 11 12 1 14 11 18 2 15 12 13 1 16 13 14 1 17 13 16 1 18 14 15 1 19 16 17 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 10-Deoxymethynolide 21 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 0.2500 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 1.2500 0.0000 C.2 1 <1> 0.0000 3 C 4.5980 1.7500 0.0000 C.3 1 <1> 0.0000 4 C 4.5980 2.7500 0.0000 C.3 1 <1> 0.0000 5 C 3.7320 1.2500 0.0000 C.3 1 <1> 0.0000 6 C 3.7320 0.2500 0.0000 C.3 1 <1> 0.0000 7 C 4.7320 0.2500 0.0000 C.3 1 <1> 0.0000 8 C 2.8660 -0.2500 0.0000 C.3 1 <1> 0.0000 9 C 2.8660 -1.2500 0.0000 C.3 1 <1> 0.0000 10 C 2.0000 -1.7500 0.0000 C.3 1 <1> 0.0000 11 C 3.7320 -1.7500 0.0000 C.2 1 <1> 0.0000 12 C 4.5980 -1.2500 0.0000 C.2 1 <1> 0.0000 13 C 5.4640 -1.7500 0.0000 C.2 1 <1> 0.0000 14 C 6.3300 -1.2500 0.0000 C.3 1 <1> 0.0000 15 C 7.1960 -1.7500 0.0000 C.3 1 <1> 0.0000 16 O 3.7320 -2.7500 0.0000 O.2 1 <1> 0.0000 17 O 2.8660 1.7500 0.0000 O.3 1 <1> 0.0000 18 O 6.3300 1.7500 0.0000 O.2 1 <1> 0.0000 19 C 6.3300 -0.2500 0.0000 C.3 1 <1> 0.0000 20 C 7.1960 0.2500 0.0000 C.3 1 <1> 0.0000 21 C 8.0620 -0.2500 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 19 1 3 2 3 1 4 2 18 2 5 3 4 1 6 3 5 1 7 5 6 1 8 5 17 1 9 6 7 1 10 6 8 1 11 8 9 1 12 9 10 1 13 9 11 1 14 11 12 1 15 11 16 2 16 12 13 2 17 13 14 1 18 14 15 1 19 14 19 1 20 19 20 1 21 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Oxychloraphin 17 19 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.5430 1.4600 0.0000 O.2 1 <1> 0.0000 2 C 6.4140 0.9700 0.0000 C.2 1 <1> 0.0000 3 C 6.4260 -0.0300 0.0000 C.ar 1 <1> 0.0000 4 C 7.3320 -0.5440 0.0000 C.ar 1 <1> 0.0000 5 C 7.3320 -1.5860 0.0000 C.ar 1 <1> 0.0000 6 C 6.4260 -2.1000 0.0000 C.ar 1 <1> 0.0000 7 C 5.5320 -1.5650 0.0000 C.ar 1 <1> 0.0000 8 N 4.6660 -2.0650 0.0000 N.ar 1 <1> 0.0000 9 C 3.8000 -1.5650 0.0000 C.ar 1 <1> 0.0000 10 C 2.9060 -2.1000 0.0000 C.ar 1 <1> 0.0000 11 C 2.0000 -1.5860 0.0000 C.ar 1 <1> 0.0000 12 C 2.0000 -0.5440 0.0000 C.ar 1 <1> 0.0000 13 C 2.9060 -0.0300 0.0000 C.ar 1 <1> 0.0000 14 C 3.8000 -0.5650 0.0000 C.ar 1 <1> 0.0000 15 N 4.6660 -0.0650 0.0000 N.ar 1 <1> 0.0000 16 C 5.5320 -0.5650 0.0000 C.ar 1 <1> 0.0000 17 N 7.2750 1.4800 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 17 am 4 3 4 ar 5 3 16 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 16 ar 11 8 9 ar 12 9 10 ar 13 9 14 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 1-Phenazinecarboxylic acid 17 19 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.2750 1.4800 0.0000 O.3 1 <1> 0.0000 2 C 6.4140 0.9700 0.0000 C.2 1 <1> 0.0000 3 C 6.4260 -0.0300 0.0000 C.ar 1 <1> 0.0000 4 C 7.3320 -0.5440 0.0000 C.ar 1 <1> 0.0000 5 C 7.3320 -1.5860 0.0000 C.ar 1 <1> 0.0000 6 C 6.4260 -2.1000 0.0000 C.ar 1 <1> 0.0000 7 C 5.5320 -1.5650 0.0000 C.ar 1 <1> 0.0000 8 N 4.6660 -2.0650 0.0000 N.ar 1 <1> 0.0000 9 C 3.8000 -1.5650 0.0000 C.ar 1 <1> 0.0000 10 C 2.9060 -2.1000 0.0000 C.ar 1 <1> 0.0000 11 C 2.0000 -1.5860 0.0000 C.ar 1 <1> 0.0000 12 C 2.0000 -0.5440 0.0000 C.ar 1 <1> 0.0000 13 C 2.9060 -0.0300 0.0000 C.ar 1 <1> 0.0000 14 C 3.8000 -0.5650 0.0000 C.ar 1 <1> 0.0000 15 N 4.6660 -0.0650 0.0000 N.ar 1 <1> 0.0000 16 C 5.5320 -0.5650 0.0000 C.ar 1 <1> 0.0000 17 O 5.5430 1.4600 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 17 2 4 3 4 ar 5 3 16 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 7 16 ar 11 8 9 ar 12 9 10 ar 13 9 14 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 1-phenazinylacetic acid 18 20 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.2630 2.1320 0.0000 O.3 1 <1> 0.0000 2 C 7.2750 1.1320 0.0000 C.2 1 <1> 0.0000 3 C 6.4140 0.6220 0.0000 C.3 1 <1> 0.0000 4 C 6.4260 -0.3780 0.0000 C.ar 1 <1> 0.0000 5 C 7.3320 -0.8920 0.0000 C.ar 1 <1> 0.0000 6 C 7.3320 -1.9340 0.0000 C.ar 1 <1> 0.0000 7 C 6.4260 -2.4480 0.0000 C.ar 1 <1> 0.0000 8 C 5.5320 -1.9130 0.0000 C.ar 1 <1> 0.0000 9 N 4.6660 -2.4130 0.0000 N.ar 1 <1> 0.0000 10 C 3.8000 -1.9130 0.0000 C.ar 1 <1> 0.0000 11 C 2.9060 -2.4480 0.0000 C.ar 1 <1> 0.0000 12 C 2.0000 -1.9340 0.0000 C.ar 1 <1> 0.0000 13 C 2.0000 -0.8920 0.0000 C.ar 1 <1> 0.0000 14 C 2.9060 -0.3780 0.0000 C.ar 1 <1> 0.0000 15 C 3.8000 -0.9130 0.0000 C.ar 1 <1> 0.0000 16 N 4.6660 -0.4130 0.0000 N.ar 1 <1> 0.0000 17 C 5.5320 -0.9130 0.0000 C.ar 1 <1> 0.0000 18 O 8.1460 0.6420 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 18 2 4 3 4 1 5 4 5 ar 6 4 17 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 17 ar 12 9 10 ar 13 10 11 ar 14 10 15 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Cerulomycin 17 18 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 2.0000 0.0000 O.3 1 <1> 0.0000 2 O 8.9280 -1.0000 0.0000 O.2 1 <1> 0.0000 3 N 5.4640 -1.0000 0.0000 N.pl3 1 <1> 0.0000 4 N 3.7320 -2.0000 0.0000 N.ar 1 <1> 0.0000 5 N 8.0620 -0.5000 0.0000 N.2 1 <1> 0.0000 6 C 4.5980 -0.5000 0.0000 C.2 1 <1> 0.0000 7 C 4.5980 0.5000 0.0000 C.2 1 <1> 0.0000 8 C 6.3300 -0.5000 0.0000 C.2 1 <1> 0.0000 9 C 3.7320 -1.0000 0.0000 C.ar 1 <1> 0.0000 10 C 5.4640 1.0000 0.0000 C.2 1 <1> 0.0000 11 C 6.3300 0.5000 0.0000 C.2 1 <1> 0.0000 12 C 2.8660 -0.5000 0.0000 C.ar 1 <1> 0.0000 13 C 7.1960 -1.0000 0.0000 C.2 1 <1> 0.0000 14 C 2.0000 -1.0000 0.0000 C.ar 1 <1> 0.0000 15 C 2.8660 -2.5000 0.0000 C.ar 1 <1> 0.0000 16 C 2.0000 -2.0000 0.0000 C.ar 1 <1> 0.0000 17 C 6.3300 2.5000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 10 1 2 1 17 1 3 2 5 2 4 3 6 1 5 3 8 1 6 4 9 ar 7 4 15 ar 8 5 13 1 9 6 7 2 10 6 9 1 11 7 10 1 12 8 11 1 13 8 13 2 14 9 12 ar 15 10 11 2 16 12 14 ar 17 14 16 ar 18 15 16 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Mansouramycin B 15 16 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 2.0000 -0.5000 0.0000 Cl 1 <1> 0.0000 2 N 2.8660 -1.0000 0.0000 N.pl3 1 <1> 0.0000 3 C 3.7320 -0.5000 0.0000 C.2 1 <1> 0.0000 4 C 3.7320 0.5000 0.0000 C.2 1 <1> 0.0000 5 C 4.5980 1.0000 0.0000 C.2 1 <1> 0.0000 6 C 5.4640 0.5000 0.0000 C.ar 1 <1> 0.0000 7 C 6.3580 1.0350 0.0000 C.ar 1 <1> 0.0000 8 C 7.2640 0.5210 0.0000 C.ar 1 <1> 0.0000 9 C 8.1280 1.0240 0.0000 C.3 1 <1> 0.0000 10 N 7.2640 -0.5210 0.0000 N.ar 1 <1> 0.0000 11 C 6.3580 -1.0350 0.0000 C.ar 1 <1> 0.0000 12 C 5.4640 -0.5000 0.0000 C.ar 1 <1> 0.0000 13 O 4.5980 2.0000 0.0000 O.2 1 <1> 0.0000 14 C 4.5980 -1.0000 0.0000 C.2 1 <1> 0.0000 15 O 4.5980 -2.0000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 14 1 5 4 5 1 6 5 6 1 7 5 13 2 8 6 7 ar 9 6 12 ar 10 7 8 ar 11 8 9 1 12 8 10 ar 13 10 11 ar 14 11 12 ar 15 12 14 1 16 14 15 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Valanimycin 12 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5980 -1.2500 0.0000 O.2 1 <1> 0.0000 2 N 4.5980 -0.2500 0.0000 N.pl3 1 <1> 0.0000 3 C 3.7320 0.2500 0.0000 C.3 1 <1> 0.0000 4 C 2.8660 -0.2500 0.0000 C.3 1 <1> 0.0000 5 C 2.8660 -1.2500 0.0000 C.3 1 <1> 0.0000 6 C 2.0000 0.2500 0.0000 C.3 1 <1> 0.0000 7 N 5.4640 0.2500 0.0000 N.2 1 <1> 0.0000 8 C 6.3300 -0.2500 0.0000 C.2 1 <1> 0.0000 9 C 6.3300 -1.2500 0.0000 C.2 1 <1> 0.0000 10 C 7.1960 0.2500 0.0000 C.2 1 <1> 0.0000 11 O 7.1960 1.2500 0.0000 O.2 1 <1> 0.0000 12 O 8.0620 -0.2500 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 7 2 4 3 4 1 5 4 5 1 6 4 6 1 7 7 8 1 8 8 9 2 9 8 10 1 10 10 11 2 11 10 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Viridomycin C 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.4640 6.0000 0.0000 O.3 1 <1> 0.0000 2 C 4.3300 6.5000 0.0000 C.ar 1 <1> 0.0000 3 C 4.3300 7.5000 0.0000 C.ar 1 <1> 0.0000 4 C 5.1960 8.0000 0.0000 C.ar 1 <1> 0.0000 5 C 6.0620 7.5000 0.0000 C.ar 1 <1> 0.0000 6 C 6.9280 8.0000 0.0000 C.2 1 <1> 0.0000 7 O 6.9280 9.0000 0.0000 O.2 1 <1> 0.0000 8 C 6.0620 6.5000 0.0000 C.ar 1 <1> 0.0000 9 C 5.1960 6.0000 0.0000 C.ar 1 <1> 0.0000 10 N 5.1960 5.0000 0.0000 N.2 1 <1> 0.0000 11 O 6.0620 4.5000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 9 ar 4 3 4 ar 5 4 5 ar 6 5 6 1 7 5 8 ar 8 6 7 2 9 8 9 ar 10 9 10 1 11 10 11 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Mansouramycin A 16 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5980 -1.9830 0.0000 O.2 1 <1> 0.0000 2 C 4.5980 -0.9830 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 -0.4830 0.0000 C.2 1 <1> 0.0000 4 C 3.7320 0.5170 0.0000 C.2 1 <1> 0.0000 5 C 4.5980 1.0170 0.0000 C.2 1 <1> 0.0000 6 C 5.4640 0.5170 0.0000 C.ar 1 <1> 0.0000 7 C 6.3580 1.0520 0.0000 C.ar 1 <1> 0.0000 8 N 7.2640 0.5380 0.0000 N.ar 1 <1> 0.0000 9 C 7.2640 -0.5030 0.0000 C.ar 1 <1> 0.0000 10 C 8.1280 -1.0070 0.0000 C.3 1 <1> 0.0000 11 C 6.3580 -1.0170 0.0000 C.ar 1 <1> 0.0000 12 C 6.3460 -2.0170 0.0000 C.3 1 <1> 0.0000 13 O 4.5980 2.0170 0.0000 O.2 1 <1> 0.0000 14 N 2.8660 1.0170 0.0000 N.pl3 1 <1> 0.0000 15 C 2.0000 0.5170 0.0000 C.3 1 <1> 0.0000 16 C 5.4640 -0.4830 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 16 1 4 3 4 2 5 4 5 1 6 4 14 1 7 5 6 1 8 5 13 2 9 6 7 ar 10 6 16 ar 11 7 8 ar 12 8 9 ar 13 9 10 1 14 9 11 ar 15 11 12 1 16 11 16 ar 17 14 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE A Factor 17 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.5930 -3.5190 0.0000 O.3 1 <1> 0.0000 2 O 2.5900 -2.9280 0.0000 O.3 1 <1> 0.0000 3 O 4.2270 -0.4810 0.0000 O.2 1 <1> 0.0000 4 O 6.8530 -2.2590 0.0000 O.2 1 <1> 0.0000 5 C 4.2840 -2.5680 0.0000 C.3 1 <1> 0.0000 6 C 5.0930 -1.9810 0.0000 C.3 1 <1> 0.0000 7 C 4.5930 -3.5190 0.0000 C.3 1 <1> 0.0000 8 C 5.0930 -0.9810 0.0000 C.2 1 <1> 0.0000 9 C 5.9590 -0.4810 0.0000 C.3 1 <1> 0.0000 10 C 5.9590 0.5190 0.0000 C.3 1 <1> 0.0000 11 C 6.8250 1.0190 0.0000 C.3 1 <1> 0.0000 12 C 3.3330 -2.2590 0.0000 C.3 1 <1> 0.0000 13 C 5.9020 -2.5680 0.0000 C.2 1 <1> 0.0000 14 C 6.8250 2.0190 0.0000 C.3 1 <1> 0.0000 15 C 7.6910 2.5190 0.0000 C.3 1 <1> 0.0000 16 C 7.6910 3.5190 0.0000 C.3 1 <1> 0.0000 17 C 8.5570 2.0190 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 7 1 2 1 13 1 3 2 12 1 4 3 8 2 5 4 13 2 6 5 6 1 7 5 7 1 8 5 12 1 9 6 8 1 10 6 13 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 14 1 15 14 15 1 16 15 16 1 17 15 17 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Cyclo(L-Phe-L-Pro) 18 20 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3300 2.0000 0.0000 O.2 1 <1> 0.0000 2 O 6.3300 -2.0000 0.0000 O.2 1 <1> 0.0000 3 N 7.1960 0.5000 0.0000 N.am 1 <1> 0.0000 4 N 5.4640 -0.5000 0.0000 N.am 1 <1> 0.0000 5 C 7.1960 -0.5000 0.0000 C.3 1 <1> 0.0000 6 C 8.1420 -0.8050 0.0000 C.3 1 <1> 0.0000 7 C 8.1420 0.8050 0.0000 C.3 1 <1> 0.0000 8 C 8.7260 0.0000 0.0000 C.3 1 <1> 0.0000 9 C 5.4640 0.5000 0.0000 C.3 1 <1> 0.0000 10 C 6.3300 1.0000 0.0000 C.2 1 <1> 0.0000 11 C 6.3300 -1.0000 0.0000 C.2 1 <1> 0.0000 12 C 4.5980 1.0000 0.0000 C.3 1 <1> 0.0000 13 C 3.7320 0.5000 0.0000 C.ar 1 <1> 0.0000 14 C 2.8660 1.0000 0.0000 C.ar 1 <1> 0.0000 15 C 3.7320 -0.5000 0.0000 C.ar 1 <1> 0.0000 16 C 2.0000 0.5000 0.0000 C.ar 1 <1> 0.0000 17 C 2.8660 -1.0000 0.0000 C.ar 1 <1> 0.0000 18 C 2.0000 -0.5000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 10 2 2 2 11 2 3 3 5 1 4 3 7 1 5 3 10 am 6 4 9 1 7 4 11 am 8 5 6 1 9 5 11 1 10 6 8 1 11 7 8 1 12 9 10 1 13 9 12 1 14 12 13 1 15 13 14 ar 16 13 15 ar 17 14 16 ar 18 15 17 ar 19 16 18 ar 20 17 18 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE L-Phe-D-Pro lactam 18 20 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3300 2.0000 0.0000 O.2 1 <1> 0.0000 2 C 6.3300 1.0000 0.0000 C.2 1 <1> 0.0000 3 C 5.4640 0.5000 0.0000 C.3 1 <1> 0.0000 4 C 4.5980 1.0000 0.0000 C.3 1 <1> 0.0000 5 C 3.7320 0.5000 0.0000 C.ar 1 <1> 0.0000 6 C 2.8660 1.0000 0.0000 C.ar 1 <1> 0.0000 7 C 2.0000 0.5000 0.0000 C.ar 1 <1> 0.0000 8 C 2.0000 -0.5000 0.0000 C.ar 1 <1> 0.0000 9 C 2.8660 -1.0000 0.0000 C.ar 1 <1> 0.0000 10 C 3.7320 -0.5000 0.0000 C.ar 1 <1> 0.0000 11 N 5.4640 -0.5000 0.0000 N.am 1 <1> 0.0000 12 C 6.3300 -1.0000 0.0000 C.2 1 <1> 0.0000 13 C 7.1960 -0.5000 0.0000 C.3 1 <1> 0.0000 14 C 8.1420 -0.8050 0.0000 C.3 1 <1> 0.0000 15 C 8.7260 0.0000 0.0000 C.3 1 <1> 0.0000 16 C 8.1420 0.8050 0.0000 C.3 1 <1> 0.0000 17 O 6.3300 -2.0000 0.0000 O.2 1 <1> 0.0000 18 N 7.1960 0.5000 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 18 am 4 3 4 1 5 3 11 1 6 4 5 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 am 14 12 13 1 15 12 17 2 16 13 14 1 17 13 18 1 18 14 15 1 19 15 16 1 20 16 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Gancidin W 15 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 2.0000 0.0000 O.2 1 <1> 0.0000 2 C 5.4640 1.0000 0.0000 C.2 1 <1> 0.0000 3 C 4.5980 0.5000 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 1.0000 0.0000 C.3 1 <1> 0.0000 5 C 2.8660 0.5000 0.0000 C.3 1 <1> 0.0000 6 C 2.8660 -0.5000 0.0000 C.3 1 <1> 0.0000 7 C 2.0000 1.0000 0.0000 C.3 1 <1> 0.0000 8 N 4.5980 -0.5000 0.0000 N.am 1 <1> 0.0000 9 C 5.4640 -1.0000 0.0000 C.2 1 <1> 0.0000 10 C 6.3300 -0.5000 0.0000 C.3 1 <1> 0.0000 11 C 7.2760 -0.8050 0.0000 C.3 1 <1> 0.0000 12 C 7.8600 0.0000 0.0000 C.3 1 <1> 0.0000 13 C 7.2760 0.8050 0.0000 C.3 1 <1> 0.0000 14 O 5.4640 -2.0000 0.0000 O.2 1 <1> 0.0000 15 N 6.3300 0.5000 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 15 am 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 5 7 1 9 8 9 am 10 9 10 1 11 9 14 2 12 10 11 1 13 10 15 1 14 11 12 1 15 12 13 1 16 13 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CID 11171781 15 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0250 -0.9480 0.0000 O.3 1 <1> 0.0000 2 C 6.6200 -0.1340 0.0000 C.2 1 <1> 0.0000 3 N 6.1150 0.7390 0.0000 N.am 1 <1> 0.0000 4 C 6.1150 1.7390 0.0000 C.3 1 <1> 0.0000 5 C 5.2490 2.2390 0.0000 C.3 1 <1> 0.0000 6 C 4.3830 1.7390 0.0000 C.2 1 <1> 0.0000 7 C 4.3830 0.7390 0.0000 C.2 1 <1> 0.0000 8 C 3.6460 0.0720 0.0000 C.2 1 <1> 0.0000 9 C 2.6680 0.2780 0.0000 C.2 1 <1> 0.0000 10 C 2.0000 -0.4660 0.0000 C.3 1 <1> 0.0000 11 C 4.0520 -0.8360 0.0000 C.3 1 <1> 0.0000 12 O 3.5520 -1.7020 0.0000 O.3 1 <1> 0.0000 13 C 5.2490 0.2390 0.0000 C.3 1 <1> 0.0000 14 O 7.6180 -0.1870 0.0000 O.2 1 <1> 0.0000 15 C 5.0400 -0.7330 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 15 1 3 2 3 am 4 2 14 2 5 3 4 1 6 3 13 1 7 4 5 1 8 5 6 1 9 6 7 2 10 7 8 1 11 7 13 1 12 8 9 2 13 8 11 1 14 9 10 1 15 11 12 1 16 11 15 1 17 13 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Cyclo-Val-Pro-diketopiperazine 14 15 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5980 2.0000 0.0000 O.2 1 <1> 0.0000 2 O 4.5980 -2.0000 0.0000 O.2 1 <1> 0.0000 3 N 5.4640 0.5000 0.0000 N.am 1 <1> 0.0000 4 N 3.7320 -0.5000 0.0000 N.am 1 <1> 0.0000 5 C 5.4640 -0.5000 0.0000 C.3 1 <1> 0.0000 6 C 6.4100 -0.8050 0.0000 C.3 1 <1> 0.0000 7 C 6.4100 0.8050 0.0000 C.3 1 <1> 0.0000 8 C 3.7320 0.5000 0.0000 C.3 1 <1> 0.0000 9 C 6.9940 0.0000 0.0000 C.3 1 <1> 0.0000 10 C 4.5980 1.0000 0.0000 C.2 1 <1> 0.0000 11 C 4.5980 -1.0000 0.0000 C.2 1 <1> 0.0000 12 C 2.8660 1.0000 0.0000 C.3 1 <1> 0.0000 13 C 2.0000 0.5000 0.0000 C.3 1 <1> 0.0000 14 C 2.8660 2.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 10 2 2 2 11 2 3 3 5 1 4 3 7 1 5 3 10 am 6 4 8 1 7 4 11 am 8 5 6 1 9 5 11 1 10 6 9 1 11 7 9 1 12 8 10 1 13 8 12 1 14 12 13 1 15 12 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Methylenomycin A 13 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4050 -0.3990 0.0000 O.3 1 <1> 0.0000 2 C 4.5390 -0.8990 0.0000 C.3 1 <1> 0.0000 3 C 4.5390 -1.8990 0.0000 C.3 1 <1> 0.0000 4 C 3.5880 -1.2080 0.0000 C.2 1 <1> 0.0000 5 C 3.0000 -0.3990 0.0000 C.2 1 <1> 0.0000 6 C 2.0000 -0.3990 0.0000 C.2 1 <1> 0.0000 7 C 3.5880 0.4100 0.0000 C.3 1 <1> 0.0000 8 C 3.2790 1.3610 0.0000 C.2 1 <1> 0.0000 9 O 3.9480 2.1040 0.0000 O.2 1 <1> 0.0000 10 O 2.3010 1.5690 0.0000 O.3 1 <1> 0.0000 11 O 3.2790 -2.1590 0.0000 O.2 1 <1> 0.0000 12 C 4.5390 0.1010 0.0000 C.3 1 <1> 0.0000 13 C 4.5390 1.1010 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 12 1 6 4 5 1 7 4 11 2 8 5 6 2 9 5 7 1 10 7 8 1 11 7 12 1 12 8 9 2 13 8 10 1 14 12 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE MH 031 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8090 -2.7430 0.0000 O.3 1 <1> 0.0000 2 C 3.6180 -2.1550 0.0000 C.2 1 <1> 0.0000 3 C 3.3090 -1.2040 0.0000 C.2 1 <1> 0.0000 4 C 2.3090 -1.2040 0.0000 C.2 1 <1> 0.0000 5 C 3.8970 -0.3950 0.0000 C.3 1 <1> 0.0000 6 C 3.4900 0.5190 0.0000 C.3 1 <1> 0.0000 7 C 4.0780 1.3280 0.0000 C.2 1 <1> 0.0000 8 O 5.0720 1.2230 0.0000 O.2 1 <1> 0.0000 9 O 3.6710 2.2410 0.0000 O.3 1 <1> 0.0000 10 O 4.5690 -2.4640 0.0000 O.2 1 <1> 0.0000 11 C 2.0000 -2.1550 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 2 10 2 5 3 4 2 6 3 5 1 7 4 11 1 8 5 6 1 9 6 7 1 10 7 8 2 11 7 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE (5R)-carbapenem 11 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.0000 -0.3660 0.0000 O.2 1 <1> 0.0000 2 C 2.7060 0.3430 0.0000 C.2 1 <1> 0.0000 3 C 2.7060 1.3510 0.0000 C.3 1 <1> 0.0000 4 C 3.7140 1.3470 0.0000 C.3 1 <1> 0.0000 5 C 4.6650 1.6560 0.0000 C.3 1 <1> 0.0000 6 C 5.2530 0.8470 0.0000 C.2 1 <1> 0.0000 7 C 4.6650 0.0380 0.0000 C.2 1 <1> 0.0000 8 C 4.9740 -0.9130 0.0000 C.2 1 <1> 0.0000 9 O 4.3050 -1.6560 0.0000 O.2 1 <1> 0.0000 10 O 5.9520 -1.1210 0.0000 O.3 1 <1> 0.0000 11 N 3.7140 0.3470 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 11 am 4 3 4 1 5 4 5 1 6 4 11 1 7 5 6 1 8 6 7 2 9 7 8 1 10 7 11 1 11 8 9 2 12 8 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Carbapenam-3-carboxylic acid 11 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.0000 -0.1580 0.0000 O.2 1 <1> 0.0000 2 C 2.7060 0.5510 0.0000 C.2 1 <1> 0.0000 3 C 2.7060 1.5590 0.0000 C.3 1 <1> 0.0000 4 C 3.7140 1.5550 0.0000 C.3 1 <1> 0.0000 5 C 4.6650 1.8640 0.0000 C.3 1 <1> 0.0000 6 C 5.2530 1.0550 0.0000 C.3 1 <1> 0.0000 7 C 4.6650 0.2460 0.0000 C.3 1 <1> 0.0000 8 C 4.9740 -0.7050 0.0000 C.2 1 <1> 0.0000 9 O 4.3050 -1.4480 0.0000 O.2 1 <1> 0.0000 10 O 5.9520 -0.9130 0.0000 O.3 1 <1> 0.0000 11 N 3.7140 0.5550 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 11 am 4 3 4 1 5 4 5 1 6 4 11 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 11 1 11 8 9 2 12 8 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Questiomycin A 16 18 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6660 -1.3050 0.0000 O.3 1 <1> 0.0000 2 C 3.8000 -0.8050 0.0000 C.ar 1 <1> 0.0000 3 C 2.9060 -1.3390 0.0000 C.ar 1 <1> 0.0000 4 C 2.0000 -0.8260 0.0000 C.ar 1 <1> 0.0000 5 C 2.0000 0.2160 0.0000 C.ar 1 <1> 0.0000 6 C 2.9060 0.7300 0.0000 C.ar 1 <1> 0.0000 7 C 3.8000 0.1950 0.0000 C.ar 1 <1> 0.0000 8 N 4.6660 0.6950 0.0000 N.2 1 <1> 0.0000 9 C 5.5320 0.1950 0.0000 C.2 1 <1> 0.0000 10 C 6.4260 0.7300 0.0000 C.2 1 <1> 0.0000 11 C 7.3320 0.2160 0.0000 C.2 1 <1> 0.0000 12 C 7.3320 -0.8260 0.0000 C.2 1 <1> 0.0000 13 C 6.4260 -1.3390 0.0000 C.2 1 <1> 0.0000 14 O 8.1960 -1.3290 0.0000 O.2 1 <1> 0.0000 15 N 8.1960 0.7190 0.0000 N.pl3 1 <1> 0.0000 16 C 5.5320 -0.8050 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 16 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 8 9 2 11 9 10 1 12 9 16 1 13 10 11 2 14 11 12 1 15 11 15 1 16 12 13 1 17 12 14 2 18 13 16 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE scopoletin 14 15 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4920 -1.2250 0.0000 O.3 1 <1> 0.0000 2 C 6.3980 -0.7110 0.0000 C.2 1 <1> 0.0000 3 C 6.3980 0.3310 0.0000 C.2 1 <1> 0.0000 4 C 5.4920 0.8450 0.0000 C.2 1 <1> 0.0000 5 C 4.5980 0.3100 0.0000 C.ar 1 <1> 0.0000 6 C 3.7320 0.8100 0.0000 C.ar 1 <1> 0.0000 7 C 2.8660 0.3100 0.0000 C.ar 1 <1> 0.0000 8 C 2.8660 -0.6900 0.0000 C.ar 1 <1> 0.0000 9 C 3.7320 -1.1900 0.0000 C.ar 1 <1> 0.0000 10 O 2.0000 -1.1900 0.0000 O.3 1 <1> 0.0000 11 O 2.0000 0.8100 0.0000 O.3 1 <1> 0.0000 12 C 2.0000 1.8100 0.0000 C.3 1 <1> 0.0000 13 O 7.2620 -1.2140 0.0000 O.2 1 <1> 0.0000 14 C 4.5980 -0.6900 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 14 1 3 2 3 1 4 2 13 2 5 3 4 2 6 4 5 1 7 5 6 ar 8 5 14 ar 9 6 7 ar 10 7 8 ar 11 7 11 1 12 8 9 ar 13 8 10 1 14 9 14 ar 15 11 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Isoscopoletin 14 15 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4920 -0.8450 0.0000 O.3 1 <1> 0.0000 2 C 6.3980 -0.3310 0.0000 C.2 1 <1> 0.0000 3 C 6.3980 0.7110 0.0000 C.2 1 <1> 0.0000 4 C 5.4920 1.2250 0.0000 C.2 1 <1> 0.0000 5 C 4.5980 0.6900 0.0000 C.ar 1 <1> 0.0000 6 C 3.7320 1.1900 0.0000 C.ar 1 <1> 0.0000 7 C 2.8660 0.6900 0.0000 C.ar 1 <1> 0.0000 8 C 2.8660 -0.3100 0.0000 C.ar 1 <1> 0.0000 9 C 3.7320 -0.8100 0.0000 C.ar 1 <1> 0.0000 10 O 2.0000 -0.8100 0.0000 O.3 1 <1> 0.0000 11 C 2.0000 -1.8100 0.0000 C.3 1 <1> 0.0000 12 O 2.0000 1.1900 0.0000 O.3 1 <1> 0.0000 13 O 7.2620 -0.8340 0.0000 O.2 1 <1> 0.0000 14 C 4.5980 -0.3100 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 14 1 3 2 3 1 4 2 13 2 5 3 4 2 6 4 5 1 7 5 6 ar 8 5 14 ar 9 6 7 ar 10 7 8 ar 11 7 12 1 12 8 9 ar 13 8 10 1 14 9 14 ar 15 10 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CHEMBL499321 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.0930 -0.6000 0.0000 O.3 1 <1> 0.0000 2 C 4.2840 -0.0120 0.0000 C.2 1 <1> 0.0000 3 C 3.3330 -0.3210 0.0000 C.3 1 <1> 0.0000 4 O 2.5900 0.3480 0.0000 O.3 1 <1> 0.0000 5 C 4.5930 0.9390 0.0000 C.2 1 <1> 0.0000 6 C 5.5930 0.9390 0.0000 C.2 1 <1> 0.0000 7 C 5.9020 -0.0120 0.0000 C.2 1 <1> 0.0000 8 C 6.8530 -0.3210 0.0000 C.3 1 <1> 0.0000 9 O 7.5960 0.3480 0.0000 O.3 1 <1> 0.0000 10 C 8.5470 0.0390 0.0000 C.2 1 <1> 0.0000 11 C 9.2900 0.7080 0.0000 C.3 1 <1> 0.0000 12 O 8.7550 -0.9390 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 5 2 5 3 4 1 6 5 6 1 7 6 7 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 10 12 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Dienomycin A hydrochloride 23 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.4650 7.6200 0.0000 O.3 1 <1> 0.0000 2 C 8.3310 8.1200 0.0000 C.2 1 <1> 0.0000 3 C 8.3310 9.1200 0.0000 C.3 1 <1> 0.0000 4 C 7.4650 9.6200 0.0000 C.3 1 <1> 0.0000 5 C 9.1970 9.6200 0.0000 C.3 1 <1> 0.0000 6 O 9.1970 7.6200 0.0000 O.2 1 <1> 0.0000 7 C 7.4650 6.6200 0.0000 C.3 1 <1> 0.0000 8 C 8.3310 6.1200 0.0000 C.3 1 <1> 0.0000 9 C 8.3310 5.1200 0.0000 C.3 1 <1> 0.0000 10 N 7.4650 4.6200 0.0000 N.3 1 <1> 0.0000 11 C 6.5990 5.1200 0.0000 C.3 1 <1> 0.0000 12 C 5.7330 4.6200 0.0000 C.2 1 <1> 0.0000 13 C 4.8670 5.1200 0.0000 C.2 1 <1> 0.0000 14 C 4.0010 4.6200 0.0000 C.2 1 <1> 0.0000 15 C 3.1350 5.1200 0.0000 C.2 1 <1> 0.0000 16 C 2.2690 4.6200 0.0000 C.ar 1 <1> 0.0000 17 C 1.4030 5.1200 0.0000 C.ar 1 <1> 0.0000 18 C 0.5370 4.6200 0.0000 C.ar 1 <1> 0.0000 19 C 0.5370 3.6200 0.0000 C.ar 1 <1> 0.0000 20 C 1.4030 3.1200 0.0000 C.ar 1 <1> 0.0000 21 C 2.2690 3.6200 0.0000 C.ar 1 <1> 0.0000 22 C 6.5990 6.1200 0.0000 C.3 1 <1> 0.0000 23 C 5.7330 6.6200 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 6 2 5 3 4 1 6 3 5 1 7 7 8 1 8 7 22 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 22 1 14 12 13 2 15 13 14 1 16 14 15 2 17 15 16 1 18 16 17 ar 19 16 21 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 22 23 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Carbazomycin D 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.7160 -1.5700 0.0000 O.3 1 <1> 0.0000 2 C 7.3760 -2.3210 0.0000 C.3 1 <1> 0.0000 3 C 7.0360 -0.6230 0.0000 C.ar 1 <1> 0.0000 4 C 8.0560 -0.4140 0.0000 C.ar 1 <1> 0.0000 5 C 8.3780 0.5770 0.0000 C.ar 1 <1> 0.0000 6 C 9.3550 0.7880 0.0000 C.3 1 <1> 0.0000 7 C 7.6750 1.3450 0.0000 C.ar 1 <1> 0.0000 8 C 7.9730 2.3000 0.0000 C.3 1 <1> 0.0000 9 C 6.6600 1.1130 0.0000 C.ar 1 <1> 0.0000 10 N 5.8510 1.7010 0.0000 N.pl3 1 <1> 0.0000 11 C 5.0420 1.1130 0.0000 C.ar 1 <1> 0.0000 12 C 4.0260 1.3450 0.0000 C.ar 1 <1> 0.0000 13 C 3.3230 0.5770 0.0000 C.ar 1 <1> 0.0000 14 C 3.6450 -0.4140 0.0000 C.ar 1 <1> 0.0000 15 C 4.6660 -0.6230 0.0000 C.ar 1 <1> 0.0000 16 O 2.9790 -1.1600 0.0000 O.3 1 <1> 0.0000 17 C 2.0000 -0.9560 0.0000 C.3 1 <1> 0.0000 18 C 5.3510 0.1620 0.0000 C.ar 1 <1> 0.0000 19 O 8.7220 -1.1600 0.0000 O.3 1 <1> 0.0000 20 C 9.7010 -0.9560 0.0000 C.3 1 <1> 0.0000 21 C 6.3510 0.1620 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 ar 4 3 21 ar 5 4 5 ar 6 4 19 1 7 5 6 1 8 5 7 ar 9 7 8 1 10 7 9 ar 11 9 10 1 12 9 21 ar 13 10 11 1 14 11 12 ar 15 11 18 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 14 16 1 20 15 18 ar 21 16 17 1 22 18 21 1 23 19 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Thiotetromycin 16 16 1 0 0 SMALL NO_CHARGES @ATOM 1 S 4.5690 0.2860 0.0000 S.3 1 <1> 0.0000 2 C 4.2600 -0.6650 0.0000 C.2 1 <1> 0.0000 3 C 3.2600 -0.6650 0.0000 C.2 1 <1> 0.0000 4 C 2.6720 -1.4740 0.0000 C.3 1 <1> 0.0000 5 C 3.0790 -2.3870 0.0000 C.3 1 <1> 0.0000 6 C 2.9510 0.2860 0.0000 C.2 1 <1> 0.0000 7 O 2.0000 0.5950 0.0000 O.2 1 <1> 0.0000 8 O 4.8480 -1.4740 0.0000 O.3 1 <1> 0.0000 9 C 3.7600 0.8740 0.0000 C.3 1 <1> 0.0000 10 C 4.3480 1.6830 0.0000 C.2 1 <1> 0.0000 11 C 5.3420 1.5780 0.0000 C.2 1 <1> 0.0000 12 C 5.9300 2.3870 0.0000 C.2 1 <1> 0.0000 13 C 6.9250 2.2830 0.0000 C.2 1 <1> 0.0000 14 C 5.7490 0.6650 0.0000 C.3 1 <1> 0.0000 15 C 3.1720 1.6830 0.0000 C.3 1 <1> 0.0000 16 C 2.1780 1.5780 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 2 4 2 8 1 5 3 4 1 6 3 6 1 7 4 5 1 8 6 7 2 9 6 9 1 10 9 10 1 11 9 15 1 12 10 11 2 13 11 12 1 14 11 14 1 15 12 13 2 16 15 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 16-Hydroxyprogesterone 24 27 1 0 0 SMALL NO_CHARGES @ATOM 1 O 9.9230 0.0490 0.0000 O.3 1 <1> 0.0000 2 C 8.9230 0.0490 0.0000 C.3 1 <1> 0.0000 3 C 8.3390 -0.7550 0.0000 C.3 1 <1> 0.0000 4 C 7.3930 -0.4510 0.0000 C.3 1 <1> 0.0000 5 C 6.5270 -0.9510 0.0000 C.3 1 <1> 0.0000 6 C 6.5430 -1.9920 0.0000 C.3 1 <1> 0.0000 7 C 5.6450 -2.5200 0.0000 C.3 1 <1> 0.0000 8 C 4.7430 -1.9990 0.0000 C.2 1 <1> 0.0000 9 C 3.8080 -2.5490 0.0000 C.2 1 <1> 0.0000 10 C 2.8680 -2.0060 0.0000 C.2 1 <1> 0.0000 11 C 2.8760 -0.9210 0.0000 C.3 1 <1> 0.0000 12 C 3.8240 -0.3940 0.0000 C.3 1 <1> 0.0000 13 O 2.0000 -2.5030 0.0000 O.2 1 <1> 0.0000 14 C 4.7510 -0.9580 0.0000 C.3 1 <1> 0.0000 15 C 4.7590 0.0420 0.0000 C.3 1 <1> 0.0000 16 C 5.6610 -0.4510 0.0000 C.3 1 <1> 0.0000 17 C 5.6610 0.5490 0.0000 C.3 1 <1> 0.0000 18 C 6.5270 1.0490 0.0000 C.3 1 <1> 0.0000 19 C 7.3930 0.5490 0.0000 C.3 1 <1> 0.0000 20 C 7.3930 1.5490 0.0000 C.3 1 <1> 0.0000 21 C 8.3390 0.8540 0.0000 C.3 1 <1> 0.0000 22 C 8.6500 1.8050 0.0000 C.2 1 <1> 0.0000 23 C 9.6280 2.0110 0.0000 C.3 1 <1> 0.0000 24 O 7.9820 2.5490 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 21 1 4 3 4 1 5 4 5 1 6 4 19 1 7 5 6 1 8 5 16 1 9 6 7 1 10 7 8 1 11 8 9 2 12 8 14 1 13 9 10 1 14 10 11 1 15 10 13 2 16 11 12 1 17 12 14 1 18 14 15 1 19 14 16 1 20 16 17 1 21 17 18 1 22 18 19 1 23 19 20 1 24 19 21 1 25 21 22 1 26 22 23 1 27 22 24 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic 834-B1 15 15 1 0 0 SMALL NO_CHARGES @ATOM 1 S 4.5690 -0.2750 0.0000 S.3 1 <1> 0.0000 2 C 4.2600 -1.2260 0.0000 C.2 1 <1> 0.0000 3 C 3.2600 -1.2260 0.0000 C.2 1 <1> 0.0000 4 C 2.6720 -2.0350 0.0000 C.3 1 <1> 0.0000 5 C 2.9510 -0.2750 0.0000 C.2 1 <1> 0.0000 6 O 2.0000 0.0340 0.0000 O.2 1 <1> 0.0000 7 O 4.8480 -2.0350 0.0000 O.3 1 <1> 0.0000 8 C 3.7600 0.3130 0.0000 C.3 1 <1> 0.0000 9 C 4.3480 1.1220 0.0000 C.2 1 <1> 0.0000 10 C 5.3420 1.0170 0.0000 C.2 1 <1> 0.0000 11 C 5.9300 1.8260 0.0000 C.2 1 <1> 0.0000 12 C 6.9250 1.7220 0.0000 C.2 1 <1> 0.0000 13 C 5.7490 0.1040 0.0000 C.3 1 <1> 0.0000 14 C 3.1720 1.1220 0.0000 C.3 1 <1> 0.0000 15 C 3.5790 2.0350 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 2 3 2 4 2 7 1 5 3 4 1 6 3 5 1 7 5 6 2 8 5 8 1 9 8 9 1 10 8 14 1 11 9 10 2 12 10 11 1 13 10 13 1 14 11 12 2 15 14 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE PI 201 20 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1350 -1.2670 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 -2.2670 0.0000 C.3 1 <1> 0.0000 3 C 6.0010 -0.7670 0.0000 C.2 1 <1> 0.0000 4 C 6.0010 0.2330 0.0000 C.3 1 <1> 0.0000 5 C 5.1350 0.7330 0.0000 C.3 1 <1> 0.0000 6 C 4.2690 0.2330 0.0000 C.3 1 <1> 0.0000 7 C 3.4030 0.7330 0.0000 C.3 1 <1> 0.0000 8 C 3.4030 1.7330 0.0000 C.3 1 <1> 0.0000 9 C 2.5370 2.2330 0.0000 C.3 1 <1> 0.0000 10 O 2.5370 0.2330 0.0000 O.3 1 <1> 0.0000 11 C 5.1350 1.7330 0.0000 C.2 1 <1> 0.0000 12 C 4.2690 2.2330 0.0000 C.3 1 <1> 0.0000 13 C 6.0010 2.2330 0.0000 C.2 1 <1> 0.0000 14 C 6.8670 1.7330 0.0000 C.3 1 <1> 0.0000 15 C 7.7610 2.2670 0.0000 C.3 1 <1> 0.0000 16 C 8.6670 1.7540 0.0000 C.3 1 <1> 0.0000 17 C 8.6670 0.7120 0.0000 C.3 1 <1> 0.0000 18 C 7.7610 0.1980 0.0000 C.3 1 <1> 0.0000 19 C 6.8670 0.7330 0.0000 C.3 1 <1> 0.0000 20 O 6.8670 -1.2670 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 20 2 5 4 5 1 6 4 19 1 7 5 6 1 8 5 11 1 9 6 7 1 10 7 8 1 11 7 10 1 12 8 9 1 13 11 12 1 14 11 13 2 15 13 14 1 16 14 15 1 17 14 19 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 19 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE N-BUTYLBENZENESULFONAMIDE 14 14 1 0 0 SMALL NO_CHARGES @ATOM 1 S 3.0000 -0.5000 0.0000 S.o2 1 <1> 0.0000 2 C 3.0000 -1.5000 0.0000 C.ar 1 <1> 0.0000 3 C 3.8660 -2.0000 0.0000 C.ar 1 <1> 0.0000 4 C 3.8660 -3.0000 0.0000 C.ar 1 <1> 0.0000 5 C 3.0000 -3.5000 0.0000 C.ar 1 <1> 0.0000 6 C 2.1340 -3.0000 0.0000 C.ar 1 <1> 0.0000 7 C 2.1340 -2.0000 0.0000 C.ar 1 <1> 0.0000 8 N 3.0000 0.5000 0.0000 N.am 1 <1> 0.0000 9 C 3.8660 1.0000 0.0000 C.3 1 <1> 0.0000 10 C 3.8660 2.0000 0.0000 C.3 1 <1> 0.0000 11 C 4.7320 2.5000 0.0000 C.3 1 <1> 0.0000 12 C 4.7320 3.5000 0.0000 C.3 1 <1> 0.0000 13 O 2.0000 -0.5000 0.0000 O.2 1 <1> 0.0000 14 O 4.0000 -0.5000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 am 3 1 13 2 4 1 14 2 5 2 3 ar 6 2 7 ar 7 3 4 ar 8 4 5 ar 9 5 6 ar 10 6 7 ar 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Chlorbupham 15 15 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 2.0000 -3.8100 0.0000 Cl 1 <1> 0.0000 2 C 2.8660 -3.3100 0.0000 C.ar 1 <1> 0.0000 3 C 3.7320 -3.8100 0.0000 C.ar 1 <1> 0.0000 4 C 4.5980 -3.3100 0.0000 C.ar 1 <1> 0.0000 5 C 4.5980 -2.3100 0.0000 C.ar 1 <1> 0.0000 6 C 3.7320 -1.8100 0.0000 C.ar 1 <1> 0.0000 7 N 3.7320 -0.8100 0.0000 N.am 1 <1> 0.0000 8 C 4.5980 -0.3100 0.0000 C.2 1 <1> 0.0000 9 O 5.4640 -0.8100 0.0000 O.2 1 <1> 0.0000 10 O 4.5980 0.6900 0.0000 O.3 1 <1> 0.0000 11 C 5.4640 1.1900 0.0000 C.3 1 <1> 0.0000 12 C 5.4640 2.1900 0.0000 C.1 1 <1> 0.0000 13 C 5.4640 3.1900 0.0000 C.1 1 <1> 0.0000 14 C 6.3300 0.6900 0.0000 C.3 1 <1> 0.0000 15 C 2.8660 -2.3100 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 15 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 6 15 ar 9 7 8 am 10 8 9 2 11 8 10 1 12 10 11 1 13 11 12 1 14 11 14 1 15 12 13 3 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Thiolactomycin 14 14 1 0 0 SMALL NO_CHARGES @ATOM 1 S 4.5690 -0.1710 0.0000 S.3 1 <1> 0.0000 2 C 4.2600 -1.1220 0.0000 C.2 1 <1> 0.0000 3 C 3.2600 -1.1220 0.0000 C.2 1 <1> 0.0000 4 C 2.6720 -1.9310 0.0000 C.3 1 <1> 0.0000 5 C 2.9510 -0.1710 0.0000 C.2 1 <1> 0.0000 6 O 2.0000 0.1380 0.0000 O.2 1 <1> 0.0000 7 O 4.8480 -1.9310 0.0000 O.3 1 <1> 0.0000 8 C 3.7600 0.4170 0.0000 C.3 1 <1> 0.0000 9 C 4.3480 1.2260 0.0000 C.2 1 <1> 0.0000 10 C 5.3420 1.1220 0.0000 C.2 1 <1> 0.0000 11 C 5.9300 1.9310 0.0000 C.2 1 <1> 0.0000 12 C 6.9250 1.8260 0.0000 C.2 1 <1> 0.0000 13 C 5.7490 0.2080 0.0000 C.3 1 <1> 0.0000 14 C 3.1720 1.2260 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 2 3 2 4 2 7 1 5 3 4 1 6 3 5 1 7 5 6 2 8 5 8 1 9 8 9 1 10 8 14 1 11 9 10 2 12 10 11 1 13 10 13 1 14 11 12 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 13818743 16 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 1.5430 0.0000 O.3 1 <1> 0.0000 2 C 2.0000 1.0430 0.0000 C.3 1 <1> 0.0000 3 C 3.7320 1.0430 0.0000 C.ar 1 <1> 0.0000 4 C 3.7320 0.0430 0.0000 C.ar 1 <1> 0.0000 5 C 4.5980 -0.4570 0.0000 C.ar 1 <1> 0.0000 6 C 4.5980 -1.4570 0.0000 C.2 1 <1> 0.0000 7 N 3.7320 -1.9570 0.0000 N.am 1 <1> 0.0000 8 O 5.4640 -1.9570 0.0000 O.2 1 <1> 0.0000 9 C 5.4640 0.0430 0.0000 C.ar 1 <1> 0.0000 10 C 6.3580 -0.4920 0.0000 C.ar 1 <1> 0.0000 11 C 7.2640 0.0220 0.0000 C.ar 1 <1> 0.0000 12 C 7.2640 1.0640 0.0000 C.ar 1 <1> 0.0000 13 C 6.3580 1.5770 0.0000 C.ar 1 <1> 0.0000 14 C 6.3460 2.5770 0.0000 C.3 1 <1> 0.0000 15 C 5.4640 1.0430 0.0000 C.ar 1 <1> 0.0000 16 C 4.5980 1.5430 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 ar 4 3 16 ar 5 4 5 ar 6 5 6 1 7 5 9 ar 8 6 7 am 9 6 8 2 10 9 10 ar 11 9 15 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 1 16 13 15 ar 17 15 16 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Maniwamycin B 14 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 10.6600 0.2500 0.0000 O.3 1 <1> 0.0000 2 C 9.7940 -0.2500 0.0000 C.3 1 <1> 0.0000 3 C 9.7940 -1.2500 0.0000 C.3 1 <1> 0.0000 4 C 8.9280 0.2500 0.0000 C.3 1 <1> 0.0000 5 C 8.9280 1.2500 0.0000 C.3 1 <1> 0.0000 6 N 8.0620 -0.2500 0.0000 N.2 1 <1> 0.0000 7 N 7.1960 0.2500 0.0000 N.pl3 1 <1> 0.0000 8 C 6.3300 -0.2500 0.0000 C.2 1 <1> 0.0000 9 C 5.4640 0.2500 0.0000 C.2 1 <1> 0.0000 10 C 4.5980 -0.2500 0.0000 C.3 1 <1> 0.0000 11 C 3.7320 0.2500 0.0000 C.3 1 <1> 0.0000 12 C 2.8660 -0.2500 0.0000 C.3 1 <1> 0.0000 13 C 2.0000 0.2500 0.0000 C.3 1 <1> 0.0000 14 O 7.1960 1.2500 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 6 7 2 7 7 8 1 8 7 14 2 9 8 9 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE oxybenzone 17 18 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 -2.7500 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 -3.2500 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 -1.7500 0.0000 C.ar 1 <1> 0.0000 4 C 5.1350 -1.2500 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 -0.2500 0.0000 C.ar 1 <1> 0.0000 6 C 4.2690 0.2500 0.0000 C.ar 1 <1> 0.0000 7 C 3.4030 -0.2500 0.0000 C.ar 1 <1> 0.0000 8 O 2.5370 0.2500 0.0000 O.3 1 <1> 0.0000 9 C 4.2690 1.2500 0.0000 C.2 1 <1> 0.0000 10 C 5.1350 1.7500 0.0000 C.ar 1 <1> 0.0000 11 C 6.0010 1.2500 0.0000 C.ar 1 <1> 0.0000 12 C 6.8670 1.7500 0.0000 C.ar 1 <1> 0.0000 13 C 6.8670 2.7500 0.0000 C.ar 1 <1> 0.0000 14 C 6.0010 3.2500 0.0000 C.ar 1 <1> 0.0000 15 C 5.1350 2.7500 0.0000 C.ar 1 <1> 0.0000 16 O 3.4030 1.7500 0.0000 O.2 1 <1> 0.0000 17 C 3.4030 -1.2500 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 ar 4 3 17 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 9 1 9 7 8 1 10 7 17 ar 11 9 10 1 12 9 16 2 13 10 11 ar 14 10 15 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 5-(6-hydroxy-6-methyl-octyl)-5H-furan-2-one 16 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 10.3950 1.1450 0.0000 O.3 1 <1> 0.0000 2 C 9.6520 0.4760 0.0000 C.3 1 <1> 0.0000 3 C 8.9830 1.2190 0.0000 C.3 1 <1> 0.0000 4 C 10.3210 -0.2680 0.0000 C.3 1 <1> 0.0000 5 C 10.0120 -1.2190 0.0000 C.3 1 <1> 0.0000 6 C 8.9090 -0.1940 0.0000 C.3 1 <1> 0.0000 7 C 7.9580 0.1150 0.0000 C.3 1 <1> 0.0000 8 C 7.2140 -0.5540 0.0000 C.3 1 <1> 0.0000 9 C 6.2630 -0.2450 0.0000 C.3 1 <1> 0.0000 10 C 5.5200 -0.9140 0.0000 C.3 1 <1> 0.0000 11 C 4.5690 -0.6050 0.0000 C.3 1 <1> 0.0000 12 C 4.2600 0.3460 0.0000 C.2 1 <1> 0.0000 13 C 3.2600 0.3460 0.0000 C.2 1 <1> 0.0000 14 C 2.9510 -0.6050 0.0000 C.2 1 <1> 0.0000 15 O 2.0000 -0.9140 0.0000 O.2 1 <1> 0.0000 16 O 3.7600 -1.1930 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 6 1 5 4 5 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 11 16 1 13 12 13 2 14 13 14 1 15 14 15 2 16 14 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Tuberin 13 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 -3.2500 0.0000 O.3 1 <1> 0.0000 2 C 2.0000 -3.7500 0.0000 C.3 1 <1> 0.0000 3 C 2.8660 -2.2500 0.0000 C.ar 1 <1> 0.0000 4 C 2.0000 -1.7500 0.0000 C.ar 1 <1> 0.0000 5 C 2.0000 -0.7500 0.0000 C.ar 1 <1> 0.0000 6 C 2.8660 -0.2500 0.0000 C.ar 1 <1> 0.0000 7 C 2.8660 0.7500 0.0000 C.2 1 <1> 0.0000 8 C 3.7320 1.2500 0.0000 C.2 1 <1> 0.0000 9 N 3.7320 2.2500 0.0000 N.am 1 <1> 0.0000 10 C 4.5980 2.7500 0.0000 C.2 1 <1> 0.0000 11 O 4.5980 3.7500 0.0000 O.2 1 <1> 0.0000 12 C 3.7320 -0.7500 0.0000 C.ar 1 <1> 0.0000 13 C 3.7320 -1.7500 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 ar 4 3 13 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 6 12 ar 9 7 8 2 10 8 9 1 11 9 10 am 12 10 11 2 13 12 13 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NSC110275 12 13 1 0 0 SMALL NO_CHARGES @ATOM 1 N 4.2690 1.1900 0.0000 N.ar 1 <1> 0.0000 2 C 3.4030 0.6900 0.0000 C.ar 1 <1> 0.0000 3 N 2.5370 1.1900 0.0000 N.pl3 1 <1> 0.0000 4 N 3.4030 -0.3100 0.0000 N.ar 1 <1> 0.0000 5 C 4.2690 -0.8100 0.0000 C.ar 1 <1> 0.0000 6 C 4.2690 -1.8100 0.0000 C.3 1 <1> 0.0000 7 C 5.1350 -0.3100 0.0000 C.ar 1 <1> 0.0000 8 C 6.0290 -0.8450 0.0000 C.ar 1 <1> 0.0000 9 C 6.9350 -0.3310 0.0000 C.ar 1 <1> 0.0000 10 C 6.9350 0.7110 0.0000 C.ar 1 <1> 0.0000 11 C 6.0290 1.2250 0.0000 C.ar 1 <1> 0.0000 12 C 5.1350 0.6900 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 ar 2 1 12 ar 3 2 3 1 4 2 4 ar 5 4 5 ar 6 5 6 1 7 5 7 ar 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE STK326098 12 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3300 1.2500 0.0000 O.2 1 <1> 0.0000 2 C 6.3300 0.2500 0.0000 C.2 1 <1> 0.0000 3 C 7.1960 -0.2500 0.0000 C.2 1 <1> 0.0000 4 C 8.0620 0.2500 0.0000 C.2 1 <1> 0.0000 5 C 8.9280 -0.2500 0.0000 C.2 1 <1> 0.0000 6 O 8.9280 -1.2500 0.0000 O.2 1 <1> 0.0000 7 O 9.7940 0.2500 0.0000 O.3 1 <1> 0.0000 8 C 5.4640 -0.2500 0.0000 C.3 1 <1> 0.0000 9 C 4.5980 0.2500 0.0000 C.3 1 <1> 0.0000 10 C 3.7320 -0.2500 0.0000 C.3 1 <1> 0.0000 11 C 2.8660 0.2500 0.0000 C.3 1 <1> 0.0000 12 C 2.0000 -0.2500 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 8 1 4 3 4 2 5 4 5 1 6 5 6 2 7 5 7 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE (3S,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one 13 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.7210 -1.8650 0.0000 O.3 1 <1> 0.0000 2 C 5.0300 -0.9140 0.0000 C.2 1 <1> 0.0000 3 C 4.2210 -0.3260 0.0000 C.3 1 <1> 0.0000 4 C 4.2210 0.6740 0.0000 C.3 1 <1> 0.0000 5 C 5.0870 1.1740 0.0000 C.3 1 <1> 0.0000 6 C 5.0870 2.1740 0.0000 C.3 1 <1> 0.0000 7 C 4.2210 2.6740 0.0000 C.3 1 <1> 0.0000 8 C 5.9530 2.6740 0.0000 C.3 1 <1> 0.0000 9 C 3.4120 -0.9140 0.0000 C.3 1 <1> 0.0000 10 O 2.4610 -0.6050 0.0000 O.3 1 <1> 0.0000 11 O 5.9810 -0.6050 0.0000 O.2 1 <1> 0.0000 12 C 3.7210 -1.8650 0.0000 C.3 1 <1> 0.0000 13 C 3.1330 -2.6740 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 2 11 2 5 3 4 1 6 3 9 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 8 1 11 9 10 1 12 9 12 1 13 12 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE (3S,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one 13 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.7210 -1.8650 0.0000 O.3 1 <1> 0.0000 2 C 5.0300 -0.9140 0.0000 C.2 1 <1> 0.0000 3 C 4.2210 -0.3260 0.0000 C.3 1 <1> 0.0000 4 C 4.2210 0.6740 0.0000 C.3 1 <1> 0.0000 5 C 5.0870 1.1740 0.0000 C.3 1 <1> 0.0000 6 C 5.0870 2.1740 0.0000 C.3 1 <1> 0.0000 7 C 4.2210 2.6740 0.0000 C.3 1 <1> 0.0000 8 C 5.9530 2.6740 0.0000 C.3 1 <1> 0.0000 9 C 3.4120 -0.9140 0.0000 C.3 1 <1> 0.0000 10 O 2.4610 -0.6050 0.0000 O.3 1 <1> 0.0000 11 O 5.9810 -0.6050 0.0000 O.2 1 <1> 0.0000 12 C 3.7210 -1.8650 0.0000 C.3 1 <1> 0.0000 13 C 3.1330 -2.6740 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 2 11 2 5 3 4 1 6 3 9 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 8 1 11 9 10 1 12 9 12 1 13 12 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CHEMBL478088 13 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.7210 -1.8650 0.0000 O.3 1 <1> 0.0000 2 C 5.0300 -0.9140 0.0000 C.2 1 <1> 0.0000 3 C 4.2210 -0.3260 0.0000 C.3 1 <1> 0.0000 4 C 4.2210 0.6740 0.0000 C.3 1 <1> 0.0000 5 C 5.0870 1.1740 0.0000 C.3 1 <1> 0.0000 6 C 5.9530 0.6740 0.0000 C.3 1 <1> 0.0000 7 C 5.0870 2.1740 0.0000 C.3 1 <1> 0.0000 8 C 5.9530 2.6740 0.0000 C.3 1 <1> 0.0000 9 C 3.4120 -0.9140 0.0000 C.3 1 <1> 0.0000 10 O 2.4610 -0.6050 0.0000 O.3 1 <1> 0.0000 11 O 5.9810 -0.6050 0.0000 O.2 1 <1> 0.0000 12 C 3.7210 -1.8650 0.0000 C.3 1 <1> 0.0000 13 C 3.1330 -2.6740 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 2 11 2 5 3 4 1 6 3 9 1 7 4 5 1 8 5 6 1 9 5 7 1 10 7 8 1 11 9 10 1 12 9 12 1 13 12 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE vanillin 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 1.7500 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 2.2500 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 0.7500 0.0000 C.ar 1 <1> 0.0000 4 C 3.4030 0.2500 0.0000 C.ar 1 <1> 0.0000 5 C 3.4030 -0.7500 0.0000 C.ar 1 <1> 0.0000 6 C 4.2690 -1.2500 0.0000 C.ar 1 <1> 0.0000 7 C 5.1350 -0.7500 0.0000 C.ar 1 <1> 0.0000 8 C 6.0010 -1.2500 0.0000 C.2 1 <1> 0.0000 9 O 6.0010 -2.2500 0.0000 O.2 1 <1> 0.0000 10 O 2.5370 0.7500 0.0000 O.3 1 <1> 0.0000 11 C 5.1350 0.2500 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 ar 4 3 11 ar 5 4 5 ar 6 4 10 1 7 5 6 ar 8 6 7 ar 9 7 8 1 10 7 11 ar 11 8 9 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2H-1,4-Benzoxazin-3(4H)-one 11 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7320 1.2930 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 0.7930 0.0000 C.3 1 <1> 0.0000 3 C 2.8660 -0.2070 0.0000 C.2 1 <1> 0.0000 4 N 3.7320 -0.7070 0.0000 N.am 1 <1> 0.0000 5 C 4.5980 -0.2070 0.0000 C.ar 1 <1> 0.0000 6 C 5.4920 -0.7420 0.0000 C.ar 1 <1> 0.0000 7 C 6.3980 -0.2280 0.0000 C.ar 1 <1> 0.0000 8 C 6.3980 0.8140 0.0000 C.ar 1 <1> 0.0000 9 C 5.4920 1.3270 0.0000 C.ar 1 <1> 0.0000 10 O 2.0000 -0.7070 0.0000 O.2 1 <1> 0.0000 11 C 4.5980 0.7930 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 3 4 am 5 3 10 2 6 4 5 1 7 5 6 ar 8 5 11 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 11 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Ketomycin 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.0000 1.0950 0.0000 O.2 1 <1> 0.0000 2 C 2.8660 0.5950 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 1.0950 0.0000 C.2 1 <1> 0.0000 4 O 4.5980 0.5950 0.0000 O.2 1 <1> 0.0000 5 O 3.7320 2.0950 0.0000 O.3 1 <1> 0.0000 6 C 2.8660 -0.4050 0.0000 C.3 1 <1> 0.0000 7 C 3.7320 -0.9050 0.0000 C.3 1 <1> 0.0000 8 C 3.7320 -1.9050 0.0000 C.2 1 <1> 0.0000 9 C 2.8660 -2.4050 0.0000 C.2 1 <1> 0.0000 10 C 2.0000 -1.9050 0.0000 C.3 1 <1> 0.0000 11 C 2.0000 -0.9050 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 6 1 4 3 4 2 5 3 5 1 6 6 7 1 7 6 11 1 8 7 8 1 9 8 9 2 10 9 10 1 11 10 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE IM 2 Autoregulator 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.2600 -2.2690 0.0000 O.3 1 <1> 0.0000 2 C 2.9510 -1.3180 0.0000 C.2 1 <1> 0.0000 3 C 3.7600 -0.7310 0.0000 C.3 1 <1> 0.0000 4 C 3.7600 0.2690 0.0000 C.3 1 <1> 0.0000 5 C 4.6260 0.7690 0.0000 C.3 1 <1> 0.0000 6 C 4.6260 1.7690 0.0000 C.3 1 <1> 0.0000 7 C 5.4920 2.2690 0.0000 C.3 1 <1> 0.0000 8 O 2.8940 0.7690 0.0000 O.3 1 <1> 0.0000 9 C 4.5690 -1.3180 0.0000 C.3 1 <1> 0.0000 10 C 5.5200 -1.0090 0.0000 C.3 1 <1> 0.0000 11 O 2.0000 -1.0090 0.0000 O.2 1 <1> 0.0000 12 C 4.2600 -2.2690 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 2 11 2 5 3 4 1 6 3 9 1 7 4 5 1 8 4 8 1 9 5 6 1 10 6 7 1 11 9 10 1 12 9 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 3-Methylthioacrylic acid 7 6 1 0 0 SMALL NO_CHARGES @ATOM 1 S 2.8660 -0.4400 0.0000 S.3 1 <1> 0.0000 2 C 2.0000 0.0600 0.0000 C.3 1 <1> 0.0000 3 C 3.7320 0.0600 0.0000 C.2 1 <1> 0.0000 4 C 4.5980 -0.4400 0.0000 C.2 1 <1> 0.0000 5 C 5.4640 0.0600 0.0000 C.2 1 <1> 0.0000 6 O 5.4640 1.0600 0.0000 O.2 1 <1> 0.0000 7 O 6.3300 -0.4400 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 5 7 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE streptazone A 13 15 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.1990 -0.1670 0.0000 O.3 1 <1> 0.0000 2 C 2.1990 0.8330 0.0000 C.3 1 <1> 0.0000 3 C 2.1990 1.8330 0.0000 C.3 1 <1> 0.0000 4 C 3.0650 2.3330 0.0000 C.3 1 <1> 0.0000 5 N 3.9310 1.8330 0.0000 N.pl3 1 <1> 0.0000 6 C 3.9310 0.8330 0.0000 C.2 1 <1> 0.0000 7 C 4.6680 0.1660 0.0000 C.2 1 <1> 0.0000 8 C 4.2630 -0.7420 0.0000 C.2 1 <1> 0.0000 9 C 3.2740 -0.6380 0.0000 C.2 1 <1> 0.0000 10 C 2.6070 -1.3830 0.0000 C.2 1 <1> 0.0000 11 C 2.9170 -2.3330 0.0000 C.3 1 <1> 0.0000 12 O 4.7630 -1.6080 0.0000 O.2 1 <1> 0.0000 13 C 3.0650 0.3330 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 13 1 3 2 3 1 4 2 13 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 2 9 6 13 1 10 7 8 1 11 8 9 1 12 8 12 2 13 9 10 2 14 9 13 1 15 10 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 3-methylthiopropionate 7 6 1 0 0 SMALL NO_CHARGES @ATOM 1 S 6.0010 0.7500 0.0000 S.3 1 <1> 0.0000 2 C 6.8670 0.2500 0.0000 C.3 1 <1> 0.0000 3 C 5.1350 0.2500 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 0.7500 0.0000 C.3 1 <1> 0.0000 5 C 3.4030 0.2500 0.0000 C.2 1 <1> 0.0000 6 O 3.4030 -0.7500 0.0000 O.2 1 <1> 0.0000 7 O 2.5370 0.7500 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE nicotinic acid 9 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7320 1.4400 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 0.9400 0.0000 C.2 1 <1> 0.0000 3 C 2.8660 -0.0600 0.0000 C.ar 1 <1> 0.0000 4 C 3.7320 -0.5600 0.0000 C.ar 1 <1> 0.0000 5 N 3.7320 -1.5600 0.0000 N.ar 1 <1> 0.0000 6 C 2.8660 -2.0600 0.0000 C.ar 1 <1> 0.0000 7 C 2.0000 -1.5600 0.0000 C.ar 1 <1> 0.0000 8 C 2.0000 -0.5600 0.0000 C.ar 1 <1> 0.0000 9 O 2.0000 1.4400 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 9 2 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NSC409561 10 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.6720 -2.2340 0.0000 O.2 1 <1> 0.0000 2 C 3.2600 -1.4250 0.0000 C.2 1 <1> 0.0000 3 C 4.2600 -1.4250 0.0000 C.3 1 <1> 0.0000 4 C 4.5690 -0.4740 0.0000 C.3 1 <1> 0.0000 5 C 3.7600 0.1140 0.0000 C.3 1 <1> 0.0000 6 C 3.7600 1.1140 0.0000 C.2 1 <1> 0.0000 7 O 2.8940 1.6140 0.0000 O.2 1 <1> 0.0000 8 O 4.6260 1.6140 0.0000 O.3 1 <1> 0.0000 9 C 2.9510 -0.4740 0.0000 C.3 1 <1> 0.0000 10 C 2.0000 -0.1650 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 9 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 9 1 8 6 7 2 9 6 8 1 10 9 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE AG-D-91316 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 7 N 0.0000 0.0000 0.0000 N.2 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 10 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 11 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 1 5 4 8 1 6 5 6 1 7 6 7 1 8 6 9 1 9 7 8 2 10 9 10 2 11 9 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE musacin e 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 9 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 10 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 11 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 4 11 1 6 5 6 1 7 5 10 1 8 6 7 1 9 7 8 1 10 8 9 2 11 8 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Sarkomycin 10 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.6720 -2.2340 0.0000 O.2 1 <1> 0.0000 2 C 3.2600 -1.4250 0.0000 C.2 1 <1> 0.0000 3 C 2.9510 -0.4740 0.0000 C.2 1 <1> 0.0000 4 C 2.0000 -0.1650 0.0000 C.2 1 <1> 0.0000 5 C 3.7600 0.1140 0.0000 C.3 1 <1> 0.0000 6 C 3.7600 1.1140 0.0000 C.2 1 <1> 0.0000 7 O 2.8940 1.6140 0.0000 O.2 1 <1> 0.0000 8 O 4.6260 1.6140 0.0000 O.3 1 <1> 0.0000 9 C 4.5690 -0.4740 0.0000 C.3 1 <1> 0.0000 10 C 4.2600 -1.4250 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 10 1 4 3 4 2 5 3 5 1 6 5 6 1 7 5 9 1 8 6 7 2 9 6 8 1 10 9 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE musacin d 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 6 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 9 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 11 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 4 11 1 6 5 6 1 7 5 10 1 8 6 7 1 9 7 8 1 10 7 9 2 11 8 10 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Cyclamidomycin 10 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.4710 0.0920 0.0000 O.2 1 <1> 0.0000 2 C 5.7280 -0.5770 0.0000 C.2 1 <1> 0.0000 3 C 4.7770 -0.2680 0.0000 C.2 1 <1> 0.0000 4 C 4.5690 0.7100 0.0000 C.2 1 <1> 0.0000 5 C 3.6180 1.0190 0.0000 C.2 1 <1> 0.0000 6 C 3.3090 1.9700 0.0000 C.3 1 <1> 0.0000 7 C 2.3090 1.9700 0.0000 C.3 1 <1> 0.0000 8 C 2.0000 1.0190 0.0000 C.3 1 <1> 0.0000 9 N 2.8090 0.4310 0.0000 N.2 1 <1> 0.0000 10 N 5.9360 -1.5550 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 10 am 4 3 4 2 5 4 5 1 6 5 6 1 7 5 9 2 8 6 7 1 9 7 8 1 10 8 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Solketal 9 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.0930 -0.6590 0.0000 O.3 1 <1> 0.0000 2 C 4.2840 -0.0710 0.0000 C.3 1 <1> 0.0000 3 C 3.3330 -0.3800 0.0000 C.3 1 <1> 0.0000 4 O 2.5900 0.2890 0.0000 O.3 1 <1> 0.0000 5 C 4.5930 0.8800 0.0000 C.3 1 <1> 0.0000 6 O 5.5930 0.8800 0.0000 O.3 1 <1> 0.0000 7 C 5.9020 -0.0710 0.0000 C.3 1 <1> 0.0000 8 C 6.8530 0.2380 0.0000 C.3 1 <1> 0.0000 9 C 6.4900 -0.8800 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 5 1 5 3 4 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Methoxyacetate anion 6 5 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5980 0.2500 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 0.7500 0.0000 C.3 1 <1> 0.0000 3 C 3.7320 0.7500 0.0000 C.3 1 <1> 0.0000 4 C 2.8660 0.2500 0.0000 C.2 1 <1> 0.0000 5 O 2.8660 -0.7500 0.0000 O.2 1 <1> 0.0000 6 O 2.0000 0.7500 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 2 5 4 6 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Pyruvic acid 6 5 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.2500 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -0.2500 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 0.2500 0.0000 C.2 1 <1> 0.0000 4 C 5.1350 -0.2500 0.0000 C.3 1 <1> 0.0000 5 O 4.2690 1.2500 0.0000 O.2 1 <1> 0.0000 6 O 3.4030 -1.2500 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 6 2 4 3 4 1 5 3 5 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Azirinomycin 7 7 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.3170 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -0.1830 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 0.3170 0.0000 C.3 1 <1> 0.0000 4 C 5.2690 0.3170 0.0000 C.2 1 <1> 0.0000 5 C 6.1350 -0.1830 0.0000 C.3 1 <1> 0.0000 6 N 4.7690 1.1830 0.0000 N.2 1 <1> 0.0000 7 O 3.4030 -1.1830 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 7 2 4 3 4 1 5 3 6 1 6 4 5 1 7 4 6 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE germicidin 14 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 -1.1550 0.0000 O.3 1 <1> 0.0000 2 C 6.3300 -0.6550 0.0000 C.2 1 <1> 0.0000 3 C 6.3300 0.3450 0.0000 C.2 1 <1> 0.0000 4 C 7.1960 0.8450 0.0000 C.3 1 <1> 0.0000 5 C 8.0620 0.3450 0.0000 C.3 1 <1> 0.0000 6 C 5.4640 0.8450 0.0000 C.2 1 <1> 0.0000 7 C 4.5980 0.3450 0.0000 C.2 1 <1> 0.0000 8 O 5.4640 1.8450 0.0000 O.3 1 <1> 0.0000 9 O 7.1960 -1.1550 0.0000 O.2 1 <1> 0.0000 10 C 4.5980 -0.6550 0.0000 C.2 1 <1> 0.0000 11 C 3.7320 -1.1550 0.0000 C.3 1 <1> 0.0000 12 C 3.7320 -2.1550 0.0000 C.3 1 <1> 0.0000 13 C 2.8660 -0.6550 0.0000 C.3 1 <1> 0.0000 14 C 2.0000 -1.1550 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 9 2 5 3 4 1 6 3 6 2 7 4 5 1 8 6 7 1 9 6 8 1 10 7 10 2 11 10 11 1 12 11 12 1 13 11 13 1 14 13 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE auxofuran 14 15 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 6 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 9 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 13 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 14 1 6 5 6 1 7 6 7 1 8 7 8 1 9 7 14 2 10 8 9 1 11 8 10 1 12 10 11 1 13 11 12 1 14 12 13 2 15 12 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Umbelliferone 12 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.0290 -1.0350 0.0000 O.3 1 <1> 0.0000 2 C 6.9350 -0.5210 0.0000 C.2 1 <1> 0.0000 3 C 6.9350 0.5210 0.0000 C.2 1 <1> 0.0000 4 C 6.0290 1.0350 0.0000 C.2 1 <1> 0.0000 5 C 5.1350 0.5000 0.0000 C.ar 1 <1> 0.0000 6 C 4.2690 1.0000 0.0000 C.ar 1 <1> 0.0000 7 C 3.4030 0.5000 0.0000 C.ar 1 <1> 0.0000 8 C 3.4030 -0.5000 0.0000 C.ar 1 <1> 0.0000 9 C 4.2690 -1.0000 0.0000 C.ar 1 <1> 0.0000 10 O 2.5370 -1.0000 0.0000 O.3 1 <1> 0.0000 11 O 7.7990 -1.0240 0.0000 O.2 1 <1> 0.0000 12 C 5.1350 -0.5000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 2 11 2 5 3 4 2 6 4 5 1 7 5 6 ar 8 5 12 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 8 10 1 13 9 12 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 50900677 15 16 1 0 0 SMALL NO_CHARGES @ATOM 1 S 2.9230 0.4570 0.0000 S.3 1 <1> 0.0000 2 C 3.2320 1.4080 0.0000 C.2 1 <1> 0.0000 3 C 2.6440 2.2170 0.0000 C.3 1 <1> 0.0000 4 C 4.2320 1.4080 0.0000 C.2 1 <1> 0.0000 5 C 4.8200 2.2170 0.0000 C.2 1 <1> 0.0000 6 O 4.4130 3.1310 0.0000 O.2 1 <1> 0.0000 7 N 4.5410 0.4570 0.0000 N.pl3 1 <1> 0.0000 8 C 3.7320 -0.1310 0.0000 C.2 1 <1> 0.0000 9 C 3.7320 -1.1310 0.0000 C.2 1 <1> 0.0000 10 C 4.5980 -1.6310 0.0000 C.2 1 <1> 0.0000 11 C 4.5980 -2.6310 0.0000 C.2 1 <1> 0.0000 12 C 3.7320 -3.1310 0.0000 C.2 1 <1> 0.0000 13 C 2.8660 -2.6310 0.0000 C.2 1 <1> 0.0000 14 C 2.8660 -1.6310 0.0000 C.2 1 <1> 0.0000 15 O 2.0000 -1.1310 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 2 4 2 5 4 5 1 6 4 7 1 7 5 6 2 8 7 8 1 9 8 9 2 10 9 10 1 11 9 14 1 12 10 11 2 13 11 12 1 14 12 13 2 15 13 14 1 16 14 15 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-methyl-3-furoic acid 9 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.2600 -1.8290 0.0000 O.3 1 <1> 0.0000 2 C 4.2600 -1.8290 0.0000 C.2 1 <1> 0.0000 3 C 4.5690 -0.8780 0.0000 C.2 1 <1> 0.0000 4 C 3.7600 -0.2910 0.0000 C.2 1 <1> 0.0000 5 C 3.7600 0.7090 0.0000 C.2 1 <1> 0.0000 6 O 2.8940 1.2090 0.0000 O.2 1 <1> 0.0000 7 O 4.6260 1.2090 0.0000 O.3 1 <1> 0.0000 8 C 2.9510 -0.8780 0.0000 C.2 1 <1> 0.0000 9 C 2.0000 -0.5690 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 2 3 2 4 3 4 1 5 4 5 1 6 4 8 2 7 5 6 2 8 5 7 1 9 8 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-FUROIC ACID 8 8 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8090 -0.3240 0.0000 O.3 1 <1> 0.0000 2 C 2.0000 0.2640 0.0000 C.2 1 <1> 0.0000 3 C 2.3090 1.2150 0.0000 C.2 1 <1> 0.0000 4 C 3.3090 1.2150 0.0000 C.2 1 <1> 0.0000 5 C 3.6180 0.2640 0.0000 C.2 1 <1> 0.0000 6 C 4.5690 -0.0450 0.0000 C.2 1 <1> 0.0000 7 O 5.3120 0.6240 0.0000 O.2 1 <1> 0.0000 8 O 4.7770 -1.0230 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 3 4 1 5 4 5 2 6 5 6 1 7 6 7 2 8 6 8 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 4-hydroxy-3,6-dimethyl-2H-pyran-2-one 10 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7320 -1.6550 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 -1.1550 0.0000 C.2 1 <1> 0.0000 3 C 2.8660 -0.1550 0.0000 C.2 1 <1> 0.0000 4 C 2.0000 0.3450 0.0000 C.3 1 <1> 0.0000 5 C 3.7320 0.3450 0.0000 C.2 1 <1> 0.0000 6 C 4.5980 -0.1550 0.0000 C.2 1 <1> 0.0000 7 O 3.7320 1.3450 0.0000 O.3 1 <1> 0.0000 8 O 2.0000 -1.6550 0.0000 O.2 1 <1> 0.0000 9 C 4.5980 -1.1550 0.0000 C.2 1 <1> 0.0000 10 C 5.4640 -1.6550 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 8 2 5 3 4 1 6 3 5 2 7 5 6 1 8 5 7 1 9 6 9 2 10 9 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE MALTOL 9 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5980 -1.1550 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 -1.6550 0.0000 C.2 1 <1> 0.0000 3 C 2.8660 -1.1550 0.0000 C.2 1 <1> 0.0000 4 C 2.8660 -0.1550 0.0000 C.2 1 <1> 0.0000 5 C 3.7320 0.3450 0.0000 C.2 1 <1> 0.0000 6 O 3.7320 1.3450 0.0000 O.3 1 <1> 0.0000 7 O 2.0000 0.3450 0.0000 O.2 1 <1> 0.0000 8 C 4.5980 -0.1550 0.0000 C.2 1 <1> 0.0000 9 C 5.4640 0.3450 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 2 3 2 4 3 4 1 5 4 5 1 6 4 7 2 7 5 6 1 8 5 8 2 9 8 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE p-Nitrobenzoic acid 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7320 2.1900 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 1.6900 0.0000 C.2 1 <1> 0.0000 3 C 2.8660 0.6900 0.0000 C.ar 1 <1> 0.0000 4 C 3.7320 0.1900 0.0000 C.ar 1 <1> 0.0000 5 C 3.7320 -0.8100 0.0000 C.ar 1 <1> 0.0000 6 C 2.8660 -1.3100 0.0000 C.ar 1 <1> 0.0000 7 C 2.0000 -0.8100 0.0000 C.ar 1 <1> 0.0000 8 N 2.8660 -2.3100 0.0000 N.pl3 1 <1> 0.0000 9 O 3.7320 -2.8100 0.0000 O.2 1 <1> 0.0000 10 O 2.0000 -2.8100 0.0000 O.2 1 <1> 0.0000 11 C 2.0000 0.1900 0.0000 C.ar 1 <1> 0.0000 12 O 2.0000 2.1900 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 12 2 4 3 4 ar 5 3 11 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 10 7 11 ar 11 8 9 2 12 8 10 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 3-nitropropionic acid 8 7 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.2500 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -0.2500 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 0.2500 0.0000 C.3 1 <1> 0.0000 4 C 5.1350 -0.2500 0.0000 C.3 1 <1> 0.0000 5 N 6.0010 0.2500 0.0000 N.pl3 1 <1> 0.0000 6 O 6.0010 1.2500 0.0000 O.2 1 <1> 0.0000 7 O 6.8670 -0.2500 0.0000 O.2 1 <1> 0.0000 8 O 3.4030 -1.2500 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 8 2 4 3 4 1 5 4 5 1 6 5 6 2 7 5 7 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NONAME 19 20 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 2.8660 -2.8080 0.0000 Cl 1 <1> 0.0000 2 CL 6.9540 2.8080 0.0000 Cl 1 <1> 0.0000 3 CL 8.0410 0.9240 0.0000 Cl 1 <1> 0.0000 4 CL 6.3300 -2.8080 0.0000 Cl 1 <1> 0.0000 5 O 2.8660 -0.8080 0.0000 O.3 1 <1> 0.0000 6 O 3.7320 0.6920 0.0000 O.2 1 <1> 0.0000 7 N 5.5690 1.6860 0.0000 N.pl3 1 <1> 0.0000 8 C 4.5980 -0.8080 0.0000 C.ar 1 <1> 0.0000 9 C 5.4640 0.6920 0.0000 C.2 1 <1> 0.0000 10 C 4.5980 0.1920 0.0000 C.2 1 <1> 0.0000 11 C 3.7320 -1.3080 0.0000 C.ar 1 <1> 0.0000 12 C 5.4640 -1.3080 0.0000 C.ar 1 <1> 0.0000 13 C 6.3780 0.2850 0.0000 C.2 1 <1> 0.0000 14 C 3.7320 -2.3080 0.0000 C.ar 1 <1> 0.0000 15 C 6.5470 1.8940 0.0000 C.2 1 <1> 0.0000 16 C 7.0470 1.0280 0.0000 C.2 1 <1> 0.0000 17 C 5.4640 -2.3080 0.0000 C.ar 1 <1> 0.0000 18 C 4.5980 -2.8080 0.0000 C.ar 1 <1> 0.0000 19 C 2.0000 -1.3080 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 14 1 2 2 15 1 3 3 16 1 4 4 17 1 5 5 11 1 6 5 19 1 7 6 10 2 8 7 9 1 9 7 15 1 10 8 10 1 11 8 11 ar 12 8 12 ar 13 9 10 1 14 9 13 2 15 11 14 ar 16 12 17 ar 17 13 16 1 18 14 18 ar 19 15 16 2 20 17 18 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 151507 16 15 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.7500 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 0.2500 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 0.7500 0.0000 C.3 1 <1> 0.0000 4 C 5.1350 0.2500 0.0000 C.3 1 <1> 0.0000 5 C 6.0010 0.7500 0.0000 C.3 1 <1> 0.0000 6 C 6.8670 0.2500 0.0000 C.2 1 <1> 0.0000 7 C 7.7330 0.7500 0.0000 C.2 1 <1> 0.0000 8 C 8.5990 0.2500 0.0000 C.3 1 <1> 0.0000 9 C 9.4650 0.7500 0.0000 C.2 1 <1> 0.0000 10 C 10.3310 0.2500 0.0000 C.2 1 <1> 0.0000 11 C 11.1970 0.7500 0.0000 C.3 1 <1> 0.0000 12 C 12.0630 0.2500 0.0000 C.3 1 <1> 0.0000 13 C 12.9290 0.7500 0.0000 C.3 1 <1> 0.0000 14 C 13.7950 0.2500 0.0000 C.3 1 <1> 0.0000 15 C 14.6610 0.7500 0.0000 C.3 1 <1> 0.0000 16 O 3.4030 -0.7500 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 16 2 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 2 8 7 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Carbazomycin A 19 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.3920 -1.5700 0.0000 O.3 1 <1> 0.0000 2 C 6.0530 -2.3210 0.0000 C.3 1 <1> 0.0000 3 C 5.7120 -0.6230 0.0000 C.ar 1 <1> 0.0000 4 C 6.7330 -0.4140 0.0000 C.ar 1 <1> 0.0000 5 C 7.0550 0.5770 0.0000 C.ar 1 <1> 0.0000 6 C 8.0320 0.7880 0.0000 C.3 1 <1> 0.0000 7 C 6.3520 1.3450 0.0000 C.ar 1 <1> 0.0000 8 C 6.6500 2.3000 0.0000 C.3 1 <1> 0.0000 9 C 5.3360 1.1130 0.0000 C.ar 1 <1> 0.0000 10 N 4.5270 1.7010 0.0000 N.pl3 1 <1> 0.0000 11 C 3.7180 1.1130 0.0000 C.ar 1 <1> 0.0000 12 C 2.7030 1.3450 0.0000 C.ar 1 <1> 0.0000 13 C 2.0000 0.5770 0.0000 C.ar 1 <1> 0.0000 14 C 2.3220 -0.4140 0.0000 C.ar 1 <1> 0.0000 15 C 3.3420 -0.6230 0.0000 C.ar 1 <1> 0.0000 16 C 4.0270 0.1620 0.0000 C.ar 1 <1> 0.0000 17 O 7.3990 -1.1600 0.0000 O.3 1 <1> 0.0000 18 C 8.3780 -0.9560 0.0000 C.3 1 <1> 0.0000 19 C 5.0270 0.1620 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 ar 4 3 19 ar 5 4 5 ar 6 4 17 1 7 5 6 1 8 5 7 ar 9 7 8 1 10 7 9 ar 11 9 10 1 12 9 19 ar 13 10 11 1 14 11 12 ar 15 11 16 ar 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 19 1 21 17 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Amphetaminil 19 20 1 0 0 SMALL NO_CHARGES @ATOM 1 N 4.5980 -0.5000 0.0000 N.3 1 <1> 0.0000 2 C 3.7320 -1.0000 0.0000 C.3 1 <1> 0.0000 3 C 2.8660 -0.5000 0.0000 C.1 1 <1> 0.0000 4 N 2.0000 0.0000 0.0000 N.1 1 <1> 0.0000 5 C 3.7320 -2.0000 0.0000 C.ar 1 <1> 0.0000 6 C 4.5980 -2.5000 0.0000 C.ar 1 <1> 0.0000 7 C 4.5980 -3.5000 0.0000 C.ar 1 <1> 0.0000 8 C 3.7320 -4.0000 0.0000 C.ar 1 <1> 0.0000 9 C 2.8660 -3.5000 0.0000 C.ar 1 <1> 0.0000 10 C 2.8660 -2.5000 0.0000 C.ar 1 <1> 0.0000 11 C 4.5980 0.5000 0.0000 C.3 1 <1> 0.0000 12 C 3.7320 1.0000 0.0000 C.3 1 <1> 0.0000 13 C 5.4640 1.0000 0.0000 C.3 1 <1> 0.0000 14 C 5.4640 2.0000 0.0000 C.ar 1 <1> 0.0000 15 C 6.3300 2.5000 0.0000 C.ar 1 <1> 0.0000 16 C 6.3300 3.5000 0.0000 C.ar 1 <1> 0.0000 17 C 5.4640 4.0000 0.0000 C.ar 1 <1> 0.0000 18 C 4.5980 3.5000 0.0000 C.ar 1 <1> 0.0000 19 C 4.5980 2.5000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 2 5 1 5 3 4 3 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 11 12 1 13 11 13 1 14 13 14 1 15 14 15 ar 16 14 19 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE dechloroneocarzillin a 16 15 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 12 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 13 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 14 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 15 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 16 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 16 1 5 4 5 2 6 5 6 1 7 6 7 2 8 7 8 1 9 8 9 2 10 9 10 1 11 10 11 2 12 10 15 1 13 11 12 1 14 12 13 2 15 12 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 8-Methyl capric acid 13 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 10.6600 -0.2500 0.0000 O.3 1 <1> 0.0000 2 C 9.7940 0.2500 0.0000 C.2 1 <1> 0.0000 3 C 8.9280 -0.2500 0.0000 C.3 1 <1> 0.0000 4 C 8.0620 0.2500 0.0000 C.3 1 <1> 0.0000 5 C 7.1960 -0.2500 0.0000 C.3 1 <1> 0.0000 6 C 6.3300 0.2500 0.0000 C.3 1 <1> 0.0000 7 C 5.4640 -0.2500 0.0000 C.3 1 <1> 0.0000 8 C 4.5980 0.2500 0.0000 C.3 1 <1> 0.0000 9 C 3.7320 -0.2500 0.0000 C.3 1 <1> 0.0000 10 C 3.7320 -1.2500 0.0000 C.3 1 <1> 0.0000 11 C 2.8660 0.2500 0.0000 C.3 1 <1> 0.0000 12 C 2.0000 -0.2500 0.0000 C.3 1 <1> 0.0000 13 O 9.7940 1.2500 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 13 2 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 9 11 1 12 11 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE dechloroneocarzilin b 15 14 1 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 8 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 9 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 10 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 12 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 13 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 14 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 15 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 15 1 4 3 4 2 5 4 5 1 6 5 6 2 7 6 7 1 8 7 8 2 9 8 9 1 10 9 10 2 11 9 14 1 12 10 11 1 13 11 12 2 14 11 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Decanoic acid 12 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.7500 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 0.2500 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 0.7500 0.0000 C.3 1 <1> 0.0000 4 C 5.1350 0.2500 0.0000 C.3 1 <1> 0.0000 5 C 6.0010 0.7500 0.0000 C.3 1 <1> 0.0000 6 C 6.8670 0.2500 0.0000 C.3 1 <1> 0.0000 7 C 7.7330 0.7500 0.0000 C.3 1 <1> 0.0000 8 C 8.5990 0.2500 0.0000 C.3 1 <1> 0.0000 9 C 9.4650 0.7500 0.0000 C.3 1 <1> 0.0000 10 C 10.3310 0.2500 0.0000 C.3 1 <1> 0.0000 11 C 11.1970 0.7500 0.0000 C.3 1 <1> 0.0000 12 O 3.4030 -0.7500 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 12 2 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE BRN 2435036 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7320 2.1900 0.0000 O.2 1 <1> 0.0000 2 N 5.4640 2.1900 0.0000 N.am 1 <1> 0.0000 3 C 2.8660 -1.3100 0.0000 C.ar 1 <1> 0.0000 4 C 3.7320 -0.8100 0.0000 C.ar 1 <1> 0.0000 5 C 2.8660 -2.3100 0.0000 C.ar 1 <1> 0.0000 6 C 4.5980 -1.3100 0.0000 C.ar 1 <1> 0.0000 7 C 2.0000 -0.8100 0.0000 C.3 1 <1> 0.0000 8 C 3.7320 0.1900 0.0000 C.2 1 <1> 0.0000 9 C 3.7320 -2.8100 0.0000 C.ar 1 <1> 0.0000 10 C 4.5980 -2.3100 0.0000 C.ar 1 <1> 0.0000 11 C 4.5980 0.6900 0.0000 C.2 1 <1> 0.0000 12 C 4.5980 1.6900 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 12 2 2 2 12 am 3 3 4 ar 4 3 5 ar 5 3 7 1 6 4 6 ar 7 4 8 1 8 5 9 ar 9 6 10 ar 10 8 11 2 11 9 10 ar 12 11 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Styrylacetic acid 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5980 2.8450 0.0000 O.3 1 <1> 0.0000 2 C 4.5980 1.8450 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 1.3450 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 0.3450 0.0000 C.2 1 <1> 0.0000 5 C 2.8660 -0.1550 0.0000 C.2 1 <1> 0.0000 6 C 2.8660 -1.1550 0.0000 C.ar 1 <1> 0.0000 7 C 2.0000 -1.6550 0.0000 C.ar 1 <1> 0.0000 8 C 2.0000 -2.6550 0.0000 C.ar 1 <1> 0.0000 9 C 2.8660 -3.1550 0.0000 C.ar 1 <1> 0.0000 10 C 3.7320 -2.6550 0.0000 C.ar 1 <1> 0.0000 11 C 3.7320 -1.6550 0.0000 C.ar 1 <1> 0.0000 12 O 5.4640 1.3450 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 12 2 4 3 4 1 5 4 5 2 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE FR-900411 10 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3300 -1.5000 0.0000 O.2 1 <1> 0.0000 2 C 6.3300 -0.5000 0.0000 C.2 1 <1> 0.0000 3 C 5.4640 0.0000 0.0000 C.2 1 <1> 0.0000 4 C 4.5980 -0.5000 0.0000 C.2 1 <1> 0.0000 5 C 3.7320 0.0000 0.0000 C.2 1 <1> 0.0000 6 C 2.8660 -0.5000 0.0000 C.2 1 <1> 0.0000 7 C 2.0000 0.0000 0.0000 C.3 1 <1> 0.0000 8 C 3.7320 1.0000 0.0000 C.3 1 <1> 0.0000 9 C 2.8660 1.5000 0.0000 C.3 1 <1> 0.0000 10 N 7.1960 0.0000 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 10 am 4 3 4 2 5 4 5 1 6 5 6 2 7 5 8 1 8 6 7 1 9 8 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 1-Hydroxyphenazine 15 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.4140 -1.8270 0.0000 O.2 1 <1> 0.0000 2 C 6.4260 -0.8270 0.0000 C.2 1 <1> 0.0000 3 C 7.3320 -0.3140 0.0000 C.2 1 <1> 0.0000 4 C 7.3320 0.7280 0.0000 C.2 1 <1> 0.0000 5 C 6.4260 1.2420 0.0000 C.2 1 <1> 0.0000 6 C 5.5320 0.7070 0.0000 C.2 1 <1> 0.0000 7 N 4.6660 1.2070 0.0000 N.pl3 1 <1> 0.0000 8 C 3.8000 0.7070 0.0000 C.ar 1 <1> 0.0000 9 C 2.9060 1.2420 0.0000 C.ar 1 <1> 0.0000 10 C 2.0000 0.7280 0.0000 C.ar 1 <1> 0.0000 11 C 2.0000 -0.3140 0.0000 C.ar 1 <1> 0.0000 12 C 2.9060 -0.8270 0.0000 C.ar 1 <1> 0.0000 13 C 3.8000 -0.2930 0.0000 C.ar 1 <1> 0.0000 14 N 4.6660 -0.7930 0.0000 N.2 1 <1> 0.0000 15 C 5.5320 -0.2930 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 15 1 4 3 4 2 5 4 5 1 6 5 6 2 7 6 7 1 8 6 15 1 9 7 8 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 1 17 14 15 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-Phenazinol 15 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.1960 0.7320 0.0000 O.2 1 <1> 0.0000 2 C 7.3320 0.2280 0.0000 C.2 1 <1> 0.0000 3 C 7.3320 -0.8140 0.0000 C.2 1 <1> 0.0000 4 C 6.4260 -1.3270 0.0000 C.2 1 <1> 0.0000 5 C 5.5320 -0.7930 0.0000 C.2 1 <1> 0.0000 6 C 5.5320 0.2070 0.0000 C.2 1 <1> 0.0000 7 N 4.6660 0.7070 0.0000 N.pl3 1 <1> 0.0000 8 C 3.8000 0.2070 0.0000 C.ar 1 <1> 0.0000 9 C 2.9060 0.7420 0.0000 C.ar 1 <1> 0.0000 10 C 2.0000 0.2280 0.0000 C.ar 1 <1> 0.0000 11 C 2.0000 -0.8140 0.0000 C.ar 1 <1> 0.0000 12 C 2.9060 -1.3270 0.0000 C.ar 1 <1> 0.0000 13 C 3.8000 -0.7930 0.0000 C.ar 1 <1> 0.0000 14 N 4.6660 -1.2930 0.0000 N.2 1 <1> 0.0000 15 C 6.4260 0.7420 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 15 1 4 3 4 2 5 4 5 1 6 5 6 1 7 5 14 2 8 6 7 1 9 6 15 2 10 7 8 1 11 8 9 ar 12 8 13 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 12 13 ar 17 13 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE EINECS 214-418-8 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 0.5000 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 1.0000 0.0000 C.3 1 <1> 0.0000 3 C 5.1350 2.0000 0.0000 C.2 1 <1> 0.0000 4 C 6.0010 2.5000 0.0000 C.2 1 <1> 0.0000 5 C 4.2690 -0.5000 0.0000 C.ar 1 <1> 0.0000 6 C 5.1350 -1.0000 0.0000 C.ar 1 <1> 0.0000 7 C 5.1350 -2.0000 0.0000 C.ar 1 <1> 0.0000 8 C 4.2690 -2.5000 0.0000 C.ar 1 <1> 0.0000 9 C 3.4030 -2.0000 0.0000 C.ar 1 <1> 0.0000 10 C 3.4030 -1.0000 0.0000 C.ar 1 <1> 0.0000 11 O 2.5370 -0.5000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 2 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 8-quinolinol 11 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 -1.3620 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 -0.3620 0.0000 C.ar 1 <1> 0.0000 3 C 2.0000 0.1380 0.0000 C.ar 1 <1> 0.0000 4 C 2.0000 1.1380 0.0000 C.ar 1 <1> 0.0000 5 C 2.8660 1.6380 0.0000 C.ar 1 <1> 0.0000 6 C 3.7320 1.1380 0.0000 C.ar 1 <1> 0.0000 7 C 4.6260 1.6720 0.0000 C.ar 1 <1> 0.0000 8 C 5.5320 1.1580 0.0000 C.ar 1 <1> 0.0000 9 C 5.5320 0.1170 0.0000 C.ar 1 <1> 0.0000 10 N 4.6260 -0.3970 0.0000 N.ar 1 <1> 0.0000 11 C 3.7320 0.1380 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CHEMBL485987 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.1960 1.8100 0.0000 O.2 1 <1> 0.0000 2 C 7.1960 0.8100 0.0000 C.2 1 <1> 0.0000 3 C 6.3300 0.3100 0.0000 C.2 1 <1> 0.0000 4 C 6.3300 -0.6900 0.0000 C.2 1 <1> 0.0000 5 C 5.4640 -1.1900 0.0000 C.2 1 <1> 0.0000 6 C 4.5980 -0.6900 0.0000 C.2 1 <1> 0.0000 7 C 3.7320 -1.1900 0.0000 C.2 1 <1> 0.0000 8 C 2.8660 -0.6900 0.0000 C.2 1 <1> 0.0000 9 C 2.0000 -1.1900 0.0000 C.3 1 <1> 0.0000 10 N 7.1960 -1.1900 0.0000 N.pl3 1 <1> 0.0000 11 C 8.0620 -0.6900 0.0000 C.3 1 <1> 0.0000 12 C 8.0620 0.3100 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 12 1 4 3 4 2 5 4 5 1 6 4 10 1 7 5 6 2 8 6 7 1 9 7 8 2 10 8 9 1 11 10 11 1 12 11 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CINNAMAMIDE 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 2.1900 0.0000 O.2 1 <1> 0.0000 2 C 3.7320 1.6900 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 0.6900 0.0000 C.2 1 <1> 0.0000 4 C 2.8660 0.1900 0.0000 C.2 1 <1> 0.0000 5 C 2.8660 -0.8100 0.0000 C.ar 1 <1> 0.0000 6 C 2.0000 -1.3100 0.0000 C.ar 1 <1> 0.0000 7 C 2.0000 -2.3100 0.0000 C.ar 1 <1> 0.0000 8 C 2.8660 -2.8100 0.0000 C.ar 1 <1> 0.0000 9 C 3.7320 -2.3100 0.0000 C.ar 1 <1> 0.0000 10 C 3.7320 -1.3100 0.0000 C.ar 1 <1> 0.0000 11 N 4.5980 2.1900 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 11 am 4 3 4 2 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 5-benzylpyrrolidin-2-one 13 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3090 1.3810 0.0000 O.2 1 <1> 0.0000 2 C 5.3150 1.4850 0.0000 C.2 1 <1> 0.0000 3 C 4.8150 2.3510 0.0000 C.3 1 <1> 0.0000 4 C 3.8370 2.1430 0.0000 C.3 1 <1> 0.0000 5 C 3.7320 1.1490 0.0000 C.3 1 <1> 0.0000 6 C 2.8660 0.6490 0.0000 C.3 1 <1> 0.0000 7 C 2.8660 -0.3510 0.0000 C.ar 1 <1> 0.0000 8 C 3.7320 -0.8510 0.0000 C.ar 1 <1> 0.0000 9 C 3.7320 -1.8510 0.0000 C.ar 1 <1> 0.0000 10 C 2.8660 -2.3510 0.0000 C.ar 1 <1> 0.0000 11 C 2.0000 -1.8510 0.0000 C.ar 1 <1> 0.0000 12 C 2.0000 -0.8510 0.0000 C.ar 1 <1> 0.0000 13 N 4.6460 0.7420 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 13 am 4 3 4 1 5 4 5 1 6 5 6 1 7 5 13 1 8 6 7 1 9 7 8 ar 10 7 12 ar 11 8 9 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CINNAMIC ACID 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5980 2.1900 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 1.6900 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 0.6900 0.0000 C.2 1 <1> 0.0000 4 C 2.8660 0.1900 0.0000 C.2 1 <1> 0.0000 5 C 2.8660 -0.8100 0.0000 C.ar 1 <1> 0.0000 6 C 3.7320 -1.3100 0.0000 C.ar 1 <1> 0.0000 7 C 3.7320 -2.3100 0.0000 C.ar 1 <1> 0.0000 8 C 2.8660 -2.8100 0.0000 C.ar 1 <1> 0.0000 9 C 2.0000 -2.3100 0.0000 C.ar 1 <1> 0.0000 10 C 2.0000 -1.3100 0.0000 C.ar 1 <1> 0.0000 11 O 2.8660 2.1900 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 11 2 4 3 4 2 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE hydrocinnamic acid 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5980 2.1900 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 1.6900 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 0.6900 0.0000 C.3 1 <1> 0.0000 4 C 2.8660 0.1900 0.0000 C.3 1 <1> 0.0000 5 C 2.8660 -0.8100 0.0000 C.ar 1 <1> 0.0000 6 C 3.7320 -1.3100 0.0000 C.ar 1 <1> 0.0000 7 C 3.7320 -2.3100 0.0000 C.ar 1 <1> 0.0000 8 C 2.8660 -2.8100 0.0000 C.ar 1 <1> 0.0000 9 C 2.0000 -2.3100 0.0000 C.ar 1 <1> 0.0000 10 C 2.0000 -1.3100 0.0000 C.ar 1 <1> 0.0000 11 O 2.8660 2.1900 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 11 2 4 3 4 1 5 4 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CYCLOHEXANECARBOXYLIC ACID 9 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7320 1.4400 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 0.9400 0.0000 C.2 1 <1> 0.0000 3 C 2.8660 -0.0600 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 -0.5600 0.0000 C.3 1 <1> 0.0000 5 C 3.7320 -1.5600 0.0000 C.3 1 <1> 0.0000 6 C 2.8660 -2.0600 0.0000 C.3 1 <1> 0.0000 7 C 2.0000 -1.5600 0.0000 C.3 1 <1> 0.0000 8 C 2.0000 -0.5600 0.0000 C.3 1 <1> 0.0000 9 O 2.0000 1.4400 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 9 2 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 3-Cyclohexene-1-carboxylic acid 9 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7320 1.4400 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 0.9400 0.0000 C.2 1 <1> 0.0000 3 C 2.8660 -0.0600 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 -0.5600 0.0000 C.3 1 <1> 0.0000 5 C 3.7320 -1.5600 0.0000 C.2 1 <1> 0.0000 6 C 2.8660 -2.0600 0.0000 C.2 1 <1> 0.0000 7 C 2.0000 -1.5600 0.0000 C.3 1 <1> 0.0000 8 C 2.0000 -0.5600 0.0000 C.3 1 <1> 0.0000 9 O 2.0000 1.4400 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 9 2 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 2 8 6 7 1 9 7 8 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Benzeneacetamide 10 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5980 0.5950 0.0000 O.2 1 <1> 0.0000 2 C 3.7320 1.0950 0.0000 C.2 1 <1> 0.0000 3 C 2.8660 0.5950 0.0000 C.3 1 <1> 0.0000 4 C 2.8660 -0.4050 0.0000 C.ar 1 <1> 0.0000 5 C 3.7320 -0.9050 0.0000 C.ar 1 <1> 0.0000 6 C 3.7320 -1.9050 0.0000 C.ar 1 <1> 0.0000 7 C 2.8660 -2.4050 0.0000 C.ar 1 <1> 0.0000 8 C 2.0000 -1.9050 0.0000 C.ar 1 <1> 0.0000 9 C 2.0000 -0.9050 0.0000 C.ar 1 <1> 0.0000 10 N 3.7320 2.0950 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 10 am 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE guaiacol 9 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 1.2500 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 1.7500 0.0000 C.3 1 <1> 0.0000 3 C 4.2690 0.2500 0.0000 C.ar 1 <1> 0.0000 4 C 5.1350 -0.2500 0.0000 C.ar 1 <1> 0.0000 5 C 5.1350 -1.2500 0.0000 C.ar 1 <1> 0.0000 6 C 4.2690 -1.7500 0.0000 C.ar 1 <1> 0.0000 7 C 3.4030 -1.2500 0.0000 C.ar 1 <1> 0.0000 8 C 3.4030 -0.2500 0.0000 C.ar 1 <1> 0.0000 9 O 2.5370 0.2500 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Dihydroabikoviromycin 12 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5710 -0.3480 0.0000 O.3 1 <1> 0.0000 2 C 2.5710 0.6530 0.0000 C.3 1 <1> 0.0000 3 C 2.5710 1.6530 0.0000 C.3 1 <1> 0.0000 4 C 3.4370 2.1530 0.0000 C.3 1 <1> 0.0000 5 N 4.3030 1.6530 0.0000 N.3 1 <1> 0.0000 6 C 4.3030 0.6530 0.0000 C.3 1 <1> 0.0000 7 C 5.0400 -0.0140 0.0000 C.2 1 <1> 0.0000 8 C 4.6350 -0.9220 0.0000 C.2 1 <1> 0.0000 9 C 3.6460 -0.8190 0.0000 C.2 1 <1> 0.0000 10 C 2.9780 -1.5630 0.0000 C.2 1 <1> 0.0000 11 C 2.0000 -1.3570 0.0000 C.3 1 <1> 0.0000 12 C 3.4370 0.1530 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 2 12 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 12 1 10 7 8 2 11 8 9 1 12 9 10 2 13 9 12 1 14 10 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE PHENYLACETIC ACID 10 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7320 2.0950 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 1.0950 0.0000 C.2 1 <1> 0.0000 3 C 2.8660 0.5950 0.0000 C.3 1 <1> 0.0000 4 C 2.8660 -0.4050 0.0000 C.ar 1 <1> 0.0000 5 C 3.7320 -0.9050 0.0000 C.ar 1 <1> 0.0000 6 C 3.7320 -1.9050 0.0000 C.ar 1 <1> 0.0000 7 C 2.8660 -2.4050 0.0000 C.ar 1 <1> 0.0000 8 C 2.0000 -1.9050 0.0000 C.ar 1 <1> 0.0000 9 C 2.0000 -0.9050 0.0000 C.ar 1 <1> 0.0000 10 O 4.5980 0.5950 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 10 2 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 4-Hydroxybenzonitrile 9 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 2.3450 0.0000 O.3 1 <1> 0.0000 2 N 2.8660 -2.6550 0.0000 N.1 1 <1> 0.0000 3 C 2.8660 1.3450 0.0000 C.ar 1 <1> 0.0000 4 C 2.8660 -0.6550 0.0000 C.ar 1 <1> 0.0000 5 C 3.7320 0.8450 0.0000 C.ar 1 <1> 0.0000 6 C 2.0000 0.8450 0.0000 C.ar 1 <1> 0.0000 7 C 3.7320 -0.1550 0.0000 C.ar 1 <1> 0.0000 8 C 2.0000 -0.1550 0.0000 C.ar 1 <1> 0.0000 9 C 2.8660 -1.6550 0.0000 C.1 1 <1> 0.0000 @BOND 1 1 3 1 2 2 9 3 3 3 5 ar 4 3 6 ar 5 4 7 ar 6 4 8 ar 7 4 9 1 8 5 7 ar 9 6 8 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-Methyl-4(3H)-quinazolinone 12 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7320 1.8100 0.0000 O.2 1 <1> 0.0000 2 C 3.7320 0.8100 0.0000 C.2 1 <1> 0.0000 3 C 4.5980 0.3100 0.0000 C.ar 1 <1> 0.0000 4 C 5.4920 0.8450 0.0000 C.ar 1 <1> 0.0000 5 C 6.3980 0.3310 0.0000 C.ar 1 <1> 0.0000 6 C 6.3980 -0.7110 0.0000 C.ar 1 <1> 0.0000 7 C 5.4920 -1.2250 0.0000 C.ar 1 <1> 0.0000 8 C 4.5980 -0.6900 0.0000 C.ar 1 <1> 0.0000 9 N 3.7320 -1.1900 0.0000 N.pl3 1 <1> 0.0000 10 C 2.8660 -0.6900 0.0000 C.2 1 <1> 0.0000 11 C 2.0000 -1.1900 0.0000 C.3 1 <1> 0.0000 12 N 2.8660 0.3100 0.0000 N.2 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 12 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-Methylbutyramide 7 6 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.4030 -1.2500 0.0000 O.2 1 <1> 0.0000 2 C 3.4030 -0.2500 0.0000 C.2 1 <1> 0.0000 3 C 4.2690 0.2500 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 1.2500 0.0000 C.3 1 <1> 0.0000 5 C 5.1350 -0.2500 0.0000 C.3 1 <1> 0.0000 6 C 6.0010 0.2500 0.0000 C.3 1 <1> 0.0000 7 N 2.5370 0.2500 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 7 am 4 3 4 1 5 3 5 1 6 5 6 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-METHYLBUTYRIC ACID 7 6 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 -0.2500 0.0000 O.3 1 <1> 0.0000 2 C 4.5980 0.2500 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 -0.2500 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 -1.2500 0.0000 C.3 1 <1> 0.0000 5 C 2.8660 0.2500 0.0000 C.3 1 <1> 0.0000 6 C 2.0000 -0.2500 0.0000 C.3 1 <1> 0.0000 7 O 4.5980 1.2500 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 7 2 4 3 4 1 5 3 5 1 6 5 6 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Pivalic acid 7 6 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5980 -0.3170 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 0.1830 0.0000 C.2 1 <1> 0.0000 3 C 2.8660 -0.3170 0.0000 C.3 1 <1> 0.0000 4 C 3.3660 -1.1830 0.0000 C.3 1 <1> 0.0000 5 C 2.3660 0.5490 0.0000 C.3 1 <1> 0.0000 6 C 2.0000 -0.8170 0.0000 C.3 1 <1> 0.0000 7 O 3.7320 1.1830 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 7 2 4 3 4 1 5 3 5 1 6 3 6 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 4-Quinazolinol 11 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 1.8100 0.0000 O.2 1 <1> 0.0000 2 C 2.8660 0.8100 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 0.3100 0.0000 C.ar 1 <1> 0.0000 4 C 4.6260 0.8450 0.0000 C.ar 1 <1> 0.0000 5 C 5.5320 0.3310 0.0000 C.ar 1 <1> 0.0000 6 C 5.5320 -0.7110 0.0000 C.ar 1 <1> 0.0000 7 C 4.6260 -1.2250 0.0000 C.ar 1 <1> 0.0000 8 C 3.7320 -0.6900 0.0000 C.ar 1 <1> 0.0000 9 N 2.8660 -1.1900 0.0000 N.pl3 1 <1> 0.0000 10 C 2.0000 -0.6900 0.0000 C.2 1 <1> 0.0000 11 N 2.0000 0.3100 0.0000 N.2 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 11 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 1 11 9 10 1 12 10 11 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE butyrate 6 5 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.0000 0.7500 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 0.2500 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 0.7500 0.0000 C.3 1 <1> 0.0000 4 C 4.5980 0.2500 0.0000 C.3 1 <1> 0.0000 5 C 5.4640 0.7500 0.0000 C.3 1 <1> 0.0000 6 O 2.8660 -0.7500 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 6 2 4 3 4 1 5 4 5 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Isobutyramide 6 5 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7320 -1.2500 0.0000 O.2 1 <1> 0.0000 2 C 3.7320 -0.2500 0.0000 C.2 1 <1> 0.0000 3 C 2.8660 0.2500 0.0000 C.3 1 <1> 0.0000 4 C 2.8660 1.2500 0.0000 C.3 1 <1> 0.0000 5 C 2.0000 -0.2500 0.0000 C.3 1 <1> 0.0000 6 N 4.5980 0.2500 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 6 am 4 3 4 1 5 3 5 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE propionic acid 5 4 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.5980 0.7500 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 0.2500 0.0000 C.2 1 <1> 0.0000 3 C 2.8660 0.7500 0.0000 C.3 1 <1> 0.0000 4 C 2.0000 0.2500 0.0000 C.3 1 <1> 0.0000 5 O 3.7320 -0.7500 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 5 2 4 3 4 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE acetate 4 3 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.0000 0.7500 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 0.2500 0.0000 C.2 1 <1> 0.0000 3 C 2.8660 -0.7500 0.0000 C.3 1 <1> 0.0000 4 O 3.7320 0.7500 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Fluoroacetate 5 4 1 0 0 SMALL NO_CHARGES @ATOM 1 F 4.5980 0.2500 0.0000 F 1 <1> 0.0000 2 C 3.7320 0.7500 0.0000 C.3 1 <1> 0.0000 3 C 2.8660 0.2500 0.0000 C.2 1 <1> 0.0000 4 O 2.8660 -0.7500 0.0000 O.2 1 <1> 0.0000 5 O 2.0000 0.7500 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE polyhydroxybutyrate monomer 6 5 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.7500 0.0000 O.3 1 <1> 0.0000 2 O 6.0010 0.7500 0.0000 O.2 1 <1> 0.0000 3 C 3.4030 0.2500 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 0.7500 0.0000 C.3 1 <1> 0.0000 5 C 3.4030 -0.7500 0.0000 C.3 1 <1> 0.0000 6 C 5.1350 0.2500 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 3 1 2 2 6 2 3 3 4 1 4 3 5 1 5 4 6 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE acetoin 6 5 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.2500 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -0.2500 0.0000 C.3 1 <1> 0.0000 3 C 3.4030 -1.2500 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 0.2500 0.0000 C.2 1 <1> 0.0000 5 C 5.1350 -0.2500 0.0000 C.3 1 <1> 0.0000 6 O 4.2690 1.2500 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE WS 30581B 18 20 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.4030 -0.1180 0.0000 O.3 1 <1> 0.0000 2 C 4.9920 0.6900 0.0000 C.2 1 <1> 0.0000 3 C 4.6840 1.6420 0.0000 C.3 1 <1> 0.0000 4 C 5.3550 2.3840 0.0000 C.3 1 <1> 0.0000 5 C 5.0470 3.3350 0.0000 C.3 1 <1> 0.0000 6 C 5.7180 4.0770 0.0000 C.3 1 <1> 0.0000 7 N 5.9420 0.3790 0.0000 N.2 1 <1> 0.0000 8 C 5.9400 -0.6210 0.0000 C.2 1 <1> 0.0000 9 C 4.9890 -0.9280 0.0000 C.2 1 <1> 0.0000 10 C 4.6780 -1.8780 0.0000 C.2 1 <1> 0.0000 11 C 5.2620 -2.6830 0.0000 C.2 1 <1> 0.0000 12 N 4.6780 -3.4880 0.0000 N.pl3 1 <1> 0.0000 13 C 3.7320 -3.1830 0.0000 C.ar 1 <1> 0.0000 14 C 2.8660 -3.6830 0.0000 C.ar 1 <1> 0.0000 15 C 2.0000 -3.1830 0.0000 C.ar 1 <1> 0.0000 16 C 2.0000 -2.1830 0.0000 C.ar 1 <1> 0.0000 17 C 2.8660 -1.6830 0.0000 C.ar 1 <1> 0.0000 18 C 3.7320 -2.1830 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 7 2 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 1 9 8 9 2 10 9 10 1 11 10 11 2 12 10 18 1 13 11 12 1 14 12 13 1 15 13 14 ar 16 13 18 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Streptochlorin 15 17 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 6.7480 0.4840 0.0000 Cl 1 <1> 0.0000 2 C 5.9400 1.0730 0.0000 C.2 1 <1> 0.0000 3 C 4.9890 0.7660 0.0000 C.2 1 <1> 0.0000 4 C 4.6780 -0.1850 0.0000 C.2 1 <1> 0.0000 5 C 5.2620 -0.9900 0.0000 C.2 1 <1> 0.0000 6 N 4.6780 -1.7940 0.0000 N.pl3 1 <1> 0.0000 7 C 3.7320 -1.4900 0.0000 C.ar 1 <1> 0.0000 8 C 2.8660 -1.9900 0.0000 C.ar 1 <1> 0.0000 9 C 2.0000 -1.4900 0.0000 C.ar 1 <1> 0.0000 10 C 2.0000 -0.4900 0.0000 C.ar 1 <1> 0.0000 11 C 2.8660 0.0100 0.0000 C.ar 1 <1> 0.0000 12 C 3.7320 -0.4900 0.0000 C.ar 1 <1> 0.0000 13 O 4.4030 1.5760 0.0000 O.3 1 <1> 0.0000 14 C 4.9920 2.3840 0.0000 C.2 1 <1> 0.0000 15 N 5.9420 2.0730 0.0000 N.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 2 3 2 15 1 4 3 4 1 5 3 13 1 6 4 5 2 7 4 12 1 8 5 6 1 9 6 7 1 10 7 8 ar 11 7 12 ar 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 11 12 ar 16 13 14 1 17 14 15 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Pimprinine 15 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.4030 1.1000 0.0000 O.3 1 <1> 0.0000 2 C 4.9920 1.9080 0.0000 C.2 1 <1> 0.0000 3 C 4.6840 2.8600 0.0000 C.3 1 <1> 0.0000 4 N 5.9420 1.5970 0.0000 N.2 1 <1> 0.0000 5 C 5.9400 0.5970 0.0000 C.2 1 <1> 0.0000 6 C 4.9890 0.2900 0.0000 C.2 1 <1> 0.0000 7 C 4.6780 -0.6610 0.0000 C.2 1 <1> 0.0000 8 C 5.2620 -1.4650 0.0000 C.2 1 <1> 0.0000 9 N 4.6780 -2.2700 0.0000 N.pl3 1 <1> 0.0000 10 C 3.7320 -1.9650 0.0000 C.ar 1 <1> 0.0000 11 C 2.8660 -2.4650 0.0000 C.ar 1 <1> 0.0000 12 C 2.0000 -1.9650 0.0000 C.ar 1 <1> 0.0000 13 C 2.0000 -0.9650 0.0000 C.ar 1 <1> 0.0000 14 C 2.8660 -0.4650 0.0000 C.ar 1 <1> 0.0000 15 C 3.7320 -0.9650 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 4 2 5 4 5 1 6 5 6 2 7 6 7 1 8 7 8 2 9 7 15 1 10 8 9 1 11 9 10 1 12 10 11 ar 13 10 15 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Azomycin 8 8 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.3120 0.5280 0.0000 O.2 1 <1> 0.0000 2 N 4.5690 -0.1410 0.0000 N.pl3 1 <1> 0.0000 3 C 3.6180 0.1680 0.0000 C.2 1 <1> 0.0000 4 N 3.3090 1.1190 0.0000 N.2 1 <1> 0.0000 5 C 2.3090 1.1190 0.0000 C.2 1 <1> 0.0000 6 C 2.0000 0.1680 0.0000 C.2 1 <1> 0.0000 7 N 2.8090 -0.4200 0.0000 N.pl3 1 <1> 0.0000 8 O 4.7770 -1.1190 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 8 2 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 6 7 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Nitrosyl hydroxide 3 2 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 -0.2500 0.0000 O.3 1 <1> 0.0000 2 N 3.4030 0.2500 0.0000 N.2 1 <1> 0.0000 3 O 4.2690 -0.2500 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE choline 7 6 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 0.5000 0.0000 O.3 1 <1> 0.0000 2 C 4.5980 0.0000 0.0000 C.3 1 <1> 0.0000 3 C 3.7320 0.5000 0.0000 C.3 1 <1> 0.0000 4 N 2.8660 0.0000 0.0000 N.4 1 <1> 0.0000 5 C 3.3660 -0.8660 0.0000 C.3 1 <1> 0.0000 6 C 2.3660 0.8660 0.0000 C.3 1 <1> 0.0000 7 C 2.0000 -0.5000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 1 6 4 7 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Pyrrolidine, 2-butyl-5-heptyl- 16 16 1 0 0 SMALL NO_CHARGES @ATOM 1 N 6.1970 -0.5240 0.0000 N.3 1 <1> 0.0000 2 C 5.3880 0.0640 0.0000 C.3 1 <1> 0.0000 3 C 4.4370 -0.2450 0.0000 C.3 1 <1> 0.0000 4 C 3.6940 0.4240 0.0000 C.3 1 <1> 0.0000 5 C 2.7430 0.1150 0.0000 C.3 1 <1> 0.0000 6 C 2.0000 0.7840 0.0000 C.3 1 <1> 0.0000 7 C 5.6970 1.0150 0.0000 C.3 1 <1> 0.0000 8 C 6.6970 1.0150 0.0000 C.3 1 <1> 0.0000 9 C 7.0060 0.0640 0.0000 C.3 1 <1> 0.0000 10 C 7.9580 -0.2450 0.0000 C.3 1 <1> 0.0000 11 C 8.7010 0.4240 0.0000 C.3 1 <1> 0.0000 12 C 9.6520 0.1150 0.0000 C.3 1 <1> 0.0000 13 C 10.3950 0.7840 0.0000 C.3 1 <1> 0.0000 14 C 11.3460 0.4750 0.0000 C.3 1 <1> 0.0000 15 C 12.0890 1.1440 0.0000 C.3 1 <1> 0.0000 16 C 13.0400 0.8350 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Butylated hydroxytoluene 16 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 0.4330 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 -0.0670 0.0000 C.ar 1 <1> 0.0000 3 C 4.5980 0.4330 0.0000 C.ar 1 <1> 0.0000 4 C 5.4640 -0.0670 0.0000 C.ar 1 <1> 0.0000 5 C 5.4640 -1.0670 0.0000 C.ar 1 <1> 0.0000 6 C 6.3300 -1.5670 0.0000 C.3 1 <1> 0.0000 7 C 4.5980 -1.5670 0.0000 C.ar 1 <1> 0.0000 8 C 4.5980 1.4330 0.0000 C.3 1 <1> 0.0000 9 C 3.5980 1.4330 0.0000 C.3 1 <1> 0.0000 10 C 5.5980 1.4330 0.0000 C.3 1 <1> 0.0000 11 C 4.5980 2.4330 0.0000 C.3 1 <1> 0.0000 12 C 3.7320 -1.0670 0.0000 C.ar 1 <1> 0.0000 13 C 2.8660 -1.5670 0.0000 C.3 1 <1> 0.0000 14 C 2.3660 -0.7010 0.0000 C.3 1 <1> 0.0000 15 C 3.3660 -2.4330 0.0000 C.3 1 <1> 0.0000 16 C 2.0000 -2.0670 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 12 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 1 8 5 7 ar 9 7 12 ar 10 8 9 1 11 8 10 1 12 8 11 1 13 12 13 1 14 13 14 1 15 13 15 1 16 13 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Germacradienol 16 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 2.3450 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 1.3450 0.0000 C.3 1 <1> 0.0000 3 C 4.4640 1.3450 0.0000 C.3 1 <1> 0.0000 4 C 6.4640 1.3450 0.0000 C.3 1 <1> 0.0000 5 C 5.4640 0.3450 0.0000 C.3 1 <1> 0.0000 6 C 4.5980 -0.1550 0.0000 C.2 1 <1> 0.0000 7 C 3.7320 0.3450 0.0000 C.2 1 <1> 0.0000 8 C 2.8660 -0.1550 0.0000 C.3 1 <1> 0.0000 9 C 2.0000 0.3450 0.0000 C.3 1 <1> 0.0000 10 C 2.8660 -1.1550 0.0000 C.3 1 <1> 0.0000 11 C 3.7320 -1.6550 0.0000 C.3 1 <1> 0.0000 12 C 4.5980 -1.1550 0.0000 C.2 1 <1> 0.0000 13 C 5.4640 -1.6550 0.0000 C.2 1 <1> 0.0000 14 C 5.4640 -2.6550 0.0000 C.3 1 <1> 0.0000 15 C 6.3300 -1.1550 0.0000 C.3 1 <1> 0.0000 16 C 6.3300 -0.1550 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 5 16 1 7 6 7 2 8 7 8 1 9 8 9 1 10 8 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 13 14 1 15 13 15 1 16 15 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Cyclomenol 15 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 0.0000 0.0000 O.3 1 <1> 0.0000 2 C 3.4030 -0.5000 0.0000 C.ar 1 <1> 0.0000 3 C 3.4030 -1.5000 0.0000 C.ar 1 <1> 0.0000 4 C 4.2690 -2.0000 0.0000 C.ar 1 <1> 0.0000 5 C 4.2690 -3.0000 0.0000 C.3 1 <1> 0.0000 6 C 5.1350 -1.5000 0.0000 C.ar 1 <1> 0.0000 7 C 5.1350 -0.5000 0.0000 C.ar 1 <1> 0.0000 8 C 6.0010 0.0000 0.0000 C.3 1 <1> 0.0000 9 C 4.2690 0.0000 0.0000 C.ar 1 <1> 0.0000 10 C 4.2690 1.0000 0.0000 C.3 1 <1> 0.0000 11 C 3.4030 1.5000 0.0000 C.3 1 <1> 0.0000 12 C 3.4030 2.5000 0.0000 C.3 1 <1> 0.0000 13 C 4.2690 3.0000 0.0000 C.3 1 <1> 0.0000 14 C 5.1350 2.5000 0.0000 C.3 1 <1> 0.0000 15 C 5.1350 1.5000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 9 ar 4 3 4 ar 5 4 5 1 6 4 6 ar 7 6 7 ar 8 7 8 1 9 7 9 ar 10 9 10 1 11 10 11 1 12 10 15 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE T-Muurolol 16 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.6200 -2.1830 0.0000 O.3 1 <1> 0.0000 2 C 3.1200 -1.3170 0.0000 C.3 1 <1> 0.0000 3 C 3.6200 -2.1830 0.0000 C.3 1 <1> 0.0000 4 C 2.2540 -0.8170 0.0000 C.3 1 <1> 0.0000 5 C 2.2540 0.1830 0.0000 C.3 1 <1> 0.0000 6 C 3.1200 0.6830 0.0000 C.3 1 <1> 0.0000 7 C 3.1200 1.6830 0.0000 C.3 1 <1> 0.0000 8 C 3.9860 2.1830 0.0000 C.3 1 <1> 0.0000 9 C 2.2540 2.1830 0.0000 C.3 1 <1> 0.0000 10 C 3.9860 0.1830 0.0000 C.3 1 <1> 0.0000 11 C 4.8800 0.7180 0.0000 C.2 1 <1> 0.0000 12 C 5.7860 0.2040 0.0000 C.2 1 <1> 0.0000 13 C 6.6500 0.7070 0.0000 C.3 1 <1> 0.0000 14 C 5.7860 -0.8380 0.0000 C.3 1 <1> 0.0000 15 C 4.8800 -1.3520 0.0000 C.3 1 <1> 0.0000 16 C 3.9860 -0.8170 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 16 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 10 1 9 7 8 1 10 7 9 1 11 10 11 1 12 10 16 1 13 11 12 2 14 12 13 1 15 12 14 1 16 14 15 1 17 15 16 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CID11831045 16 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7320 -1.7500 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 -0.7500 0.0000 C.3 1 <1> 0.0000 3 C 4.6260 -1.2850 0.0000 C.3 1 <1> 0.0000 4 C 5.5320 -0.7710 0.0000 C.3 1 <1> 0.0000 5 C 5.5320 0.2710 0.0000 C.2 1 <1> 0.0000 6 C 6.3960 0.7740 0.0000 C.3 1 <1> 0.0000 7 C 4.6260 0.7850 0.0000 C.2 1 <1> 0.0000 8 C 2.8660 -1.2500 0.0000 C.3 1 <1> 0.0000 9 C 2.8660 -2.2500 0.0000 C.3 1 <1> 0.0000 10 C 2.0000 -0.7500 0.0000 C.3 1 <1> 0.0000 11 C 2.0000 0.2500 0.0000 C.3 1 <1> 0.0000 12 C 2.8660 0.7500 0.0000 C.3 1 <1> 0.0000 13 C 2.8660 1.7500 0.0000 C.3 1 <1> 0.0000 14 C 3.7320 2.2500 0.0000 C.3 1 <1> 0.0000 15 C 2.0000 2.2500 0.0000 C.3 1 <1> 0.0000 16 C 3.7320 0.2500 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 8 1 4 2 16 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 7 2 9 7 16 1 10 8 9 1 11 8 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 12 16 1 16 13 14 1 17 13 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 9-Phenanthrenol 15 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6660 -2.1300 0.0000 O.3 1 <1> 0.0000 2 C 4.6660 -1.1300 0.0000 C.ar 1 <1> 0.0000 3 C 5.5320 -0.6300 0.0000 C.ar 1 <1> 0.0000 4 C 5.5320 0.3700 0.0000 C.ar 1 <1> 0.0000 5 C 6.4420 0.8770 0.0000 C.ar 1 <1> 0.0000 6 C 6.4500 1.9190 0.0000 C.ar 1 <1> 0.0000 7 C 5.5480 2.4400 0.0000 C.ar 1 <1> 0.0000 8 C 4.6500 1.9120 0.0000 C.ar 1 <1> 0.0000 9 C 4.6660 0.8700 0.0000 C.ar 1 <1> 0.0000 10 C 3.8000 0.3700 0.0000 C.ar 1 <1> 0.0000 11 C 2.9060 0.9050 0.0000 C.ar 1 <1> 0.0000 12 C 2.0000 0.3910 0.0000 C.ar 1 <1> 0.0000 13 C 2.0000 -0.6500 0.0000 C.ar 1 <1> 0.0000 14 C 2.9060 -1.1640 0.0000 C.ar 1 <1> 0.0000 15 C 3.8000 -0.6300 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 15 ar 4 3 4 ar 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 10 15 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE (5R)-albaflavenol 16 18 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.3780 -0.9090 0.0000 O.3 1 <1> 0.0000 2 C 3.3700 -1.0420 0.0000 C.3 1 <1> 0.0000 3 C 3.8410 -1.9170 0.0000 C.3 1 <1> 0.0000 4 C 4.8200 -1.7400 0.0000 C.3 1 <1> 0.0000 5 C 5.5410 -2.4320 0.0000 C.3 1 <1> 0.0000 6 C 4.9560 -0.7550 0.0000 C.3 1 <1> 0.0000 7 C 5.8570 -0.3220 0.0000 C.3 1 <1> 0.0000 8 C 6.0790 0.6530 0.0000 C.3 1 <1> 0.0000 9 C 5.4560 1.4350 0.0000 C.3 1 <1> 0.0000 10 C 4.4560 1.4350 0.0000 C.3 1 <1> 0.0000 11 C 4.5300 2.4320 0.0000 C.3 1 <1> 0.0000 12 C 3.6290 1.9990 0.0000 C.3 1 <1> 0.0000 13 C 3.8320 0.6530 0.0000 C.2 1 <1> 0.0000 14 C 2.8570 0.8760 0.0000 C.3 1 <1> 0.0000 15 C 4.8490 0.4210 0.0000 C.3 1 <1> 0.0000 16 C 4.0550 -0.3220 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 16 1 4 3 4 1 5 4 5 1 6 4 6 1 7 6 7 1 8 6 15 1 9 6 16 1 10 7 8 1 11 8 9 1 12 9 10 1 13 9 15 1 14 10 11 1 15 10 12 1 16 10 13 1 17 13 14 1 18 13 16 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE (5S)-albaflavenol 16 18 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.3780 -0.9090 0.0000 O.3 1 <1> 0.0000 2 C 3.3700 -1.0420 0.0000 C.3 1 <1> 0.0000 3 C 3.8410 -1.9170 0.0000 C.3 1 <1> 0.0000 4 C 4.8200 -1.7400 0.0000 C.3 1 <1> 0.0000 5 C 5.5410 -2.4320 0.0000 C.3 1 <1> 0.0000 6 C 4.9560 -0.7550 0.0000 C.3 1 <1> 0.0000 7 C 5.8570 -0.3220 0.0000 C.3 1 <1> 0.0000 8 C 6.0790 0.6530 0.0000 C.3 1 <1> 0.0000 9 C 5.4560 1.4350 0.0000 C.3 1 <1> 0.0000 10 C 4.4560 1.4350 0.0000 C.3 1 <1> 0.0000 11 C 4.5300 2.4320 0.0000 C.3 1 <1> 0.0000 12 C 3.6290 1.9990 0.0000 C.3 1 <1> 0.0000 13 C 3.8320 0.6530 0.0000 C.2 1 <1> 0.0000 14 C 2.8570 0.8760 0.0000 C.3 1 <1> 0.0000 15 C 4.8490 0.4210 0.0000 C.3 1 <1> 0.0000 16 C 4.0550 -0.3220 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 16 1 4 3 4 1 5 4 5 1 6 4 6 1 7 6 7 1 8 6 15 1 9 6 16 1 10 7 8 1 11 8 9 1 12 9 10 1 13 9 15 1 14 10 11 1 15 10 12 1 16 10 13 1 17 13 14 1 18 13 16 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE GEOSMIN 13 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7320 -1.2500 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 -0.2500 0.0000 C.3 1 <1> 0.0000 3 C 4.6260 -0.7850 0.0000 C.3 1 <1> 0.0000 4 C 5.5320 -0.2710 0.0000 C.3 1 <1> 0.0000 5 C 5.5320 0.7710 0.0000 C.3 1 <1> 0.0000 6 C 4.6260 1.2850 0.0000 C.3 1 <1> 0.0000 7 C 2.8660 -0.7500 0.0000 C.3 1 <1> 0.0000 8 C 2.8660 -1.7500 0.0000 C.3 1 <1> 0.0000 9 C 2.0000 -0.2500 0.0000 C.3 1 <1> 0.0000 10 C 2.0000 0.7500 0.0000 C.3 1 <1> 0.0000 11 C 2.8660 1.2500 0.0000 C.3 1 <1> 0.0000 12 C 3.7320 0.7500 0.0000 C.3 1 <1> 0.0000 13 C 3.7320 1.7500 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 2 12 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 12 1 9 7 8 1 10 7 9 1 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-Methyl-5-nonanol 11 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 -1.0950 0.0000 O.3 1 <1> 0.0000 2 C 5.4640 -0.0950 0.0000 C.3 1 <1> 0.0000 3 C 4.5980 0.4050 0.0000 C.3 1 <1> 0.0000 4 C 3.7320 -0.0950 0.0000 C.3 1 <1> 0.0000 5 C 2.8660 0.4050 0.0000 C.3 1 <1> 0.0000 6 C 2.0000 -0.0950 0.0000 C.3 1 <1> 0.0000 7 C 6.3300 0.4050 0.0000 C.3 1 <1> 0.0000 8 C 7.1960 -0.0950 0.0000 C.3 1 <1> 0.0000 9 C 8.0620 0.4050 0.0000 C.3 1 <1> 0.0000 10 C 8.0620 1.4050 0.0000 C.3 1 <1> 0.0000 11 C 8.9280 -0.0950 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 4 5 1 6 5 6 1 7 7 8 1 8 8 9 1 9 9 10 1 10 9 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-METHYLISOBORNEOL 12 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5790 -2.1340 0.0000 O.3 1 <1> 0.0000 2 C 3.3560 -1.5050 0.0000 C.3 1 <1> 0.0000 3 C 3.7140 -2.4380 0.0000 C.3 1 <1> 0.0000 4 C 2.8560 -0.6390 0.0000 C.3 1 <1> 0.0000 5 C 5.3470 0.4610 0.0000 C.3 1 <1> 0.0000 6 C 7.1790 -0.2980 0.0000 C.3 1 <1> 0.0000 7 C 6.9200 -1.2640 0.0000 C.3 1 <1> 0.0000 8 C 4.6100 1.4440 0.0000 C.3 1 <1> 0.0000 9 C 3.6970 1.8500 0.0000 C.3 1 <1> 0.0000 10 C 4.7150 2.4380 0.0000 C.3 1 <1> 0.0000 11 C 5.0880 -0.5050 0.0000 C.3 1 <1> 0.0000 12 C 4.8290 -1.4710 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 11 1 5 4 5 1 6 5 6 1 7 5 8 1 8 6 7 1 9 7 11 1 10 8 9 1 11 8 10 1 12 8 11 1 13 11 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE alpha-TERPINEOL 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.0000 2.3450 0.0000 O.3 1 <1> 0.0000 2 C 3.0000 0.3450 0.0000 C.3 1 <1> 0.0000 3 C 3.0000 1.3450 0.0000 C.3 1 <1> 0.0000 4 C 2.1340 -0.1550 0.0000 C.3 1 <1> 0.0000 5 C 3.8660 -0.1550 0.0000 C.3 1 <1> 0.0000 6 C 2.1340 -1.1550 0.0000 C.3 1 <1> 0.0000 7 C 3.0000 -1.6550 0.0000 C.2 1 <1> 0.0000 8 C 3.8660 -1.1550 0.0000 C.2 1 <1> 0.0000 9 C 4.0000 1.3450 0.0000 C.3 1 <1> 0.0000 10 C 2.0000 1.3450 0.0000 C.3 1 <1> 0.0000 11 C 3.0000 -2.6550 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 3 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 9 1 6 3 10 1 7 4 6 1 8 5 8 1 9 6 7 1 10 7 8 2 11 7 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-Methyl-2-adamantanol 12 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4750 0.7150 0.0000 O.3 1 <1> 0.0000 2 C 4.5090 0.4560 0.0000 C.3 1 <1> 0.0000 3 C 4.7680 1.4220 0.0000 C.3 1 <1> 0.0000 4 C 4.5090 -0.5100 0.0000 C.3 1 <1> 0.0000 5 C 3.8880 -1.4220 0.0000 C.3 1 <1> 0.0000 6 C 2.9820 -0.9450 0.0000 C.3 1 <1> 0.0000 7 C 2.0000 -0.9930 0.0000 C.3 1 <1> 0.0000 8 C 2.8370 -0.5100 0.0000 C.3 1 <1> 0.0000 9 C 2.8370 0.4560 0.0000 C.3 1 <1> 0.0000 10 C 2.9820 0.1000 0.0000 C.3 1 <1> 0.0000 11 C 3.6730 -0.8130 0.0000 C.3 1 <1> 0.0000 12 C 3.6730 0.9380 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 12 1 5 4 5 1 6 4 11 1 7 5 6 1 8 6 7 1 9 6 10 1 10 7 8 1 11 8 9 1 12 8 11 1 13 9 12 1 14 10 12 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Fenchol 11 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.1750 -1.8770 0.0000 O.3 1 <1> 0.0000 2 C 5.1660 0.0890 0.0000 C.3 1 <1> 0.0000 3 C 5.4240 1.0550 0.0000 C.3 1 <1> 0.0000 4 C 2.9340 -0.0450 0.0000 C.3 1 <1> 0.0000 5 C 3.4340 -0.9110 0.0000 C.3 1 <1> 0.0000 6 C 4.6880 2.0380 0.0000 C.3 1 <1> 0.0000 7 C 6.9980 -0.6700 0.0000 C.3 1 <1> 0.0000 8 C 7.2560 0.2960 0.0000 C.3 1 <1> 0.0000 9 C 4.9070 -0.8770 0.0000 C.3 1 <1> 0.0000 10 C 2.3040 0.7320 0.0000 C.3 1 <1> 0.0000 11 C 2.0000 -0.4030 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 5 1 2 2 5 1 3 2 6 1 4 2 7 1 5 2 9 1 6 3 4 1 7 3 6 1 8 3 8 1 9 4 5 1 10 4 10 1 11 4 11 1 12 7 8 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NONAME 11 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5990 -2.3740 0.0000 O.3 1 <1> 0.0000 2 C 4.5900 -0.4080 0.0000 C.3 1 <1> 0.0000 3 C 4.1120 1.5400 0.0000 C.3 1 <1> 0.0000 4 C 4.8490 0.5580 0.0000 C.3 1 <1> 0.0000 5 C 2.8580 -1.4080 0.0000 C.3 1 <1> 0.0000 6 C 6.4220 -1.1670 0.0000 C.3 1 <1> 0.0000 7 C 2.3580 -0.5420 0.0000 C.3 1 <1> 0.0000 8 C 6.6800 -0.2010 0.0000 C.3 1 <1> 0.0000 9 C 4.3310 -1.3740 0.0000 C.3 1 <1> 0.0000 10 C 4.2160 2.5350 0.0000 C.3 1 <1> 0.0000 11 C 3.1980 1.9470 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 5 1 2 2 3 1 3 2 5 1 4 2 6 1 5 2 9 1 6 3 4 1 7 3 10 1 8 3 11 1 9 4 7 1 10 4 8 1 11 5 7 1 12 6 8 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 1-OCTEN-3-OL 9 8 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5370 1.0000 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 0.5000 0.0000 C.3 1 <1> 0.0000 3 C 6.0010 1.0000 0.0000 C.3 1 <1> 0.0000 4 C 4.2690 1.0000 0.0000 C.3 1 <1> 0.0000 5 C 6.8670 0.5000 0.0000 C.3 1 <1> 0.0000 6 C 3.4030 0.5000 0.0000 C.3 1 <1> 0.0000 7 C 7.7330 1.0000 0.0000 C.3 1 <1> 0.0000 8 C 3.4030 -0.5000 0.0000 C.2 1 <1> 0.0000 9 C 2.5370 -1.0000 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 6 1 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 8 9 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE INDOLE-3-CARBOXALDEHYDE 11 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.9670 1.5500 0.0000 O.2 1 <1> 0.0000 2 C 4.9890 1.3440 0.0000 C.2 1 <1> 0.0000 3 C 4.6780 0.3930 0.0000 C.2 1 <1> 0.0000 4 C 5.2620 -0.4110 0.0000 C.2 1 <1> 0.0000 5 N 4.6780 -1.2160 0.0000 N.pl3 1 <1> 0.0000 6 C 3.7320 -0.9110 0.0000 C.ar 1 <1> 0.0000 7 C 2.8660 -1.4110 0.0000 C.ar 1 <1> 0.0000 8 C 2.0000 -0.9110 0.0000 C.ar 1 <1> 0.0000 9 C 2.0000 0.0890 0.0000 C.ar 1 <1> 0.0000 10 C 2.8660 0.5890 0.0000 C.ar 1 <1> 0.0000 11 C 3.7320 0.0890 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 3 11 1 5 4 5 1 6 5 6 1 7 6 7 ar 8 6 11 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 1-Adamantanol 11 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.6730 1.5250 0.0000 O.3 1 <1> 0.0000 2 C 3.6730 0.5250 0.0000 C.3 1 <1> 0.0000 3 C 2.9820 -0.3130 0.0000 C.3 1 <1> 0.0000 4 C 2.9820 -1.3580 0.0000 C.3 1 <1> 0.0000 5 C 2.0000 -1.4060 0.0000 C.3 1 <1> 0.0000 6 C 2.8370 -0.9230 0.0000 C.3 1 <1> 0.0000 7 C 3.6730 -1.2260 0.0000 C.3 1 <1> 0.0000 8 C 4.5090 -0.9230 0.0000 C.3 1 <1> 0.0000 9 C 3.8880 -1.8350 0.0000 C.3 1 <1> 0.0000 10 C 2.8370 0.0420 0.0000 C.3 1 <1> 0.0000 11 C 4.5090 0.0420 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 10 1 4 2 11 1 5 3 4 1 6 4 5 1 7 4 9 1 8 5 6 1 9 6 7 1 10 6 10 1 11 7 8 1 12 8 9 1 13 8 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE indole-3-acetaldehyde 12 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.2780 2.1530 0.0000 O.2 1 <1> 0.0000 2 C 5.9670 1.2020 0.0000 C.2 1 <1> 0.0000 3 C 4.9890 0.9960 0.0000 C.3 1 <1> 0.0000 4 C 4.6780 0.0460 0.0000 C.2 1 <1> 0.0000 5 C 5.2620 -0.7590 0.0000 C.2 1 <1> 0.0000 6 N 4.6780 -1.5640 0.0000 N.pl3 1 <1> 0.0000 7 C 3.7320 -1.2590 0.0000 C.ar 1 <1> 0.0000 8 C 2.8660 -1.7590 0.0000 C.ar 1 <1> 0.0000 9 C 2.0000 -1.2590 0.0000 C.ar 1 <1> 0.0000 10 C 2.0000 -0.2590 0.0000 C.ar 1 <1> 0.0000 11 C 2.8660 0.2410 0.0000 C.ar 1 <1> 0.0000 12 C 3.7320 -0.2590 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 2 5 4 12 1 6 5 6 1 7 6 7 1 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-Adamantanol 11 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.2160 1.2920 0.0000 O.3 1 <1> 0.0000 2 C 4.5090 0.5850 0.0000 C.3 1 <1> 0.0000 3 C 4.5090 -0.3800 0.0000 C.3 1 <1> 0.0000 4 C 3.8880 -1.2920 0.0000 C.3 1 <1> 0.0000 5 C 2.9820 -0.8160 0.0000 C.3 1 <1> 0.0000 6 C 2.0000 -0.8630 0.0000 C.3 1 <1> 0.0000 7 C 2.8370 -0.3800 0.0000 C.3 1 <1> 0.0000 8 C 2.8370 0.5850 0.0000 C.3 1 <1> 0.0000 9 C 2.9820 0.2300 0.0000 C.3 1 <1> 0.0000 10 C 3.6730 -0.6830 0.0000 C.3 1 <1> 0.0000 11 C 3.6730 1.0680 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 11 1 4 3 4 1 5 3 10 1 6 4 5 1 7 5 6 1 8 5 9 1 9 6 7 1 10 7 8 1 11 7 10 1 12 8 11 1 13 9 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-PHENYLETHANOL 9 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7320 2.0950 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 1.0950 0.0000 C.3 1 <1> 0.0000 3 C 2.8660 0.5950 0.0000 C.3 1 <1> 0.0000 4 C 2.8660 -0.4050 0.0000 C.ar 1 <1> 0.0000 5 C 3.7320 -0.9050 0.0000 C.ar 1 <1> 0.0000 6 C 3.7320 -1.9050 0.0000 C.ar 1 <1> 0.0000 7 C 2.8660 -2.4050 0.0000 C.ar 1 <1> 0.0000 8 C 2.0000 -1.9050 0.0000 C.ar 1 <1> 0.0000 9 C 2.0000 -0.9050 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE benzyl alcohol 8 8 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7320 1.4400 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 0.9400 0.0000 C.3 1 <1> 0.0000 3 C 2.8660 -0.0600 0.0000 C.ar 1 <1> 0.0000 4 C 3.7320 -0.5600 0.0000 C.ar 1 <1> 0.0000 5 C 3.7320 -1.5600 0.0000 C.ar 1 <1> 0.0000 6 C 2.8660 -2.0600 0.0000 C.ar 1 <1> 0.0000 7 C 2.0000 -1.5600 0.0000 C.ar 1 <1> 0.0000 8 C 2.0000 -0.5600 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE ammonia 1 0 1 0 0 SMALL NO_CHARGES @ATOM 1 N 2.5370 0.1550 0.0000 N.3 1 <1> 0.0000 @BOND @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE hydrogen sulfide 1 0 1 0 0 SMALL NO_CHARGES @ATOM 1 S 2.5370 -0.1550 0.0000 S.3 1 <1> 0.0000 @BOND @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Pyrrolnitrin 16 17 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 6.3580 0.7590 0.0000 Cl 1 <1> 0.0000 2 C 5.4070 1.0680 0.0000 C.2 1 <1> 0.0000 3 C 5.0980 2.0190 0.0000 C.2 1 <1> 0.0000 4 N 4.0980 2.0190 0.0000 N.pl3 1 <1> 0.0000 5 C 3.7890 1.0680 0.0000 C.2 1 <1> 0.0000 6 C 4.5980 0.4800 0.0000 C.2 1 <1> 0.0000 7 C 4.5980 -0.5200 0.0000 C.ar 1 <1> 0.0000 8 C 5.4640 -1.0200 0.0000 C.ar 1 <1> 0.0000 9 C 5.4640 -2.0200 0.0000 C.ar 1 <1> 0.0000 10 C 4.5980 -2.5200 0.0000 C.ar 1 <1> 0.0000 11 C 3.7320 -2.0200 0.0000 C.ar 1 <1> 0.0000 12 CL 2.8660 -2.5200 0.0000 Cl 1 <1> 0.0000 13 C 3.7320 -1.0200 0.0000 C.ar 1 <1> 0.0000 14 N 2.8660 -0.5200 0.0000 N.pl3 1 <1> 0.0000 15 O 2.8660 0.4800 0.0000 O.2 1 <1> 0.0000 16 O 2.0000 -1.0200 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 2 3 2 6 1 4 3 4 1 5 4 5 1 6 5 6 2 7 6 7 1 8 7 8 ar 9 7 13 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 1 14 11 13 ar 15 13 14 1 16 14 15 2 17 14 16 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Pyrrolomycin A 10 10 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 2.6720 -1.0270 0.0000 Cl 1 <1> 0.0000 2 C 3.2600 -0.2180 0.0000 C.2 1 <1> 0.0000 3 C 2.9510 0.7330 0.0000 C.2 1 <1> 0.0000 4 N 3.7600 1.3210 0.0000 N.pl3 1 <1> 0.0000 5 C 4.5690 0.7330 0.0000 C.2 1 <1> 0.0000 6 CL 2.0000 1.0420 0.0000 Cl 1 <1> 0.0000 7 C 4.2600 -0.2180 0.0000 C.2 1 <1> 0.0000 8 N 4.8480 -1.0270 0.0000 N.pl3 1 <1> 0.0000 9 O 4.4410 -1.9410 0.0000 O.2 1 <1> 0.0000 10 O 5.8420 -0.9230 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 2 3 2 7 1 4 3 4 1 5 3 6 1 6 4 5 1 7 5 7 2 8 7 8 1 9 8 9 2 10 8 10 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE N-Phenyl-2-naphthylamine 17 19 1 0 0 SMALL NO_CHARGES @ATOM 1 N 4.5980 -0.7070 0.0000 N.pl3 1 <1> 0.0000 2 C 3.7320 -0.2070 0.0000 C.ar 1 <1> 0.0000 3 C 2.8660 -0.7070 0.0000 C.ar 1 <1> 0.0000 4 C 2.0000 -0.2070 0.0000 C.ar 1 <1> 0.0000 5 C 2.0000 0.7930 0.0000 C.ar 1 <1> 0.0000 6 C 2.8660 1.2930 0.0000 C.ar 1 <1> 0.0000 7 C 3.7320 0.7930 0.0000 C.ar 1 <1> 0.0000 8 C 5.4640 -0.2070 0.0000 C.ar 1 <1> 0.0000 9 C 5.4640 0.7930 0.0000 C.ar 1 <1> 0.0000 10 C 6.3300 1.2930 0.0000 C.ar 1 <1> 0.0000 11 C 7.1960 0.7930 0.0000 C.ar 1 <1> 0.0000 12 C 8.0900 1.3270 0.0000 C.ar 1 <1> 0.0000 13 C 8.9960 0.8140 0.0000 C.ar 1 <1> 0.0000 14 C 8.9960 -0.2280 0.0000 C.ar 1 <1> 0.0000 15 C 8.0900 -0.7420 0.0000 C.ar 1 <1> 0.0000 16 C 7.1960 -0.2070 0.0000 C.ar 1 <1> 0.0000 17 C 6.3300 -0.7070 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 ar 10 8 17 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 11 16 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 5-BROMOINDOLE 10 11 1 0 0 SMALL NO_CHARGES @ATOM 1 BR 2.0000 -1.1970 0.0000 Br 1 <1> 0.0000 2 C 2.8660 -0.6970 0.0000 C.ar 1 <1> 0.0000 3 C 2.8660 0.3030 0.0000 C.ar 1 <1> 0.0000 4 C 3.7320 0.8030 0.0000 C.ar 1 <1> 0.0000 5 C 4.5980 0.3030 0.0000 C.ar 1 <1> 0.0000 6 C 4.5980 -0.6970 0.0000 C.ar 1 <1> 0.0000 7 C 5.5440 -1.0020 0.0000 C.2 1 <1> 0.0000 8 C 6.1280 -0.1970 0.0000 C.2 1 <1> 0.0000 9 N 5.5440 0.6080 0.0000 N.pl3 1 <1> 0.0000 10 C 3.7320 -1.1970 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 ar 3 2 10 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 9 1 8 6 7 1 9 6 10 ar 10 7 8 2 11 8 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE fluoride 1 0 1 0 0 SMALL NO_CHARGES @ATOM 1 F 2.0000 0.0000 0.0000 F 1 <1> 0.0000 @BOND @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE MolPort-007-687-305 29 32 1 0 0 SMALL NO_CHARGES @ATOM 1 S 8.3490 1.7590 0.0000 S.3 1 <1> 0.0000 2 C 7.6060 2.4280 0.0000 C.3 1 <1> 0.0000 3 C 6.6550 2.1200 0.0000 C.2 1 <1> 0.0000 4 N 6.3460 1.1680 0.0000 N.2 1 <1> 0.0000 5 C 5.3460 1.1680 0.0000 C.2 1 <1> 0.0000 6 C 4.7580 0.3590 0.0000 C.ar 1 <1> 0.0000 7 C 3.7630 0.4640 0.0000 C.ar 1 <1> 0.0000 8 C 3.1760 -0.3450 0.0000 C.ar 1 <1> 0.0000 9 C 3.5820 -1.2590 0.0000 C.ar 1 <1> 0.0000 10 C 4.5770 -1.3630 0.0000 C.ar 1 <1> 0.0000 11 O 2.9940 -2.0680 0.0000 O.3 1 <1> 0.0000 12 C 2.0000 -1.9630 0.0000 C.3 1 <1> 0.0000 13 C 5.1650 -0.5540 0.0000 C.ar 1 <1> 0.0000 14 N 5.0370 2.1200 0.0000 N.2 1 <1> 0.0000 15 O 5.8460 2.7070 0.0000 O.3 1 <1> 0.0000 16 C 9.3000 2.0680 0.0000 C.2 1 <1> 0.0000 17 N 9.6090 3.0190 0.0000 N.2 1 <1> 0.0000 18 N 10.6090 3.0190 0.0000 N.2 1 <1> 0.0000 19 C 10.9180 2.0680 0.0000 C.2 1 <1> 0.0000 20 C 11.8690 1.7590 0.0000 C.3 1 <1> 0.0000 21 N 10.1090 1.4810 0.0000 N.pl3 1 <1> 0.0000 22 C 10.1090 0.4810 0.0000 C.ar 1 <1> 0.0000 23 C 10.9750 -0.0190 0.0000 C.ar 1 <1> 0.0000 24 C 10.9750 -1.0190 0.0000 C.ar 1 <1> 0.0000 25 C 10.1090 -1.5190 0.0000 C.ar 1 <1> 0.0000 26 C 9.2430 -1.0190 0.0000 C.ar 1 <1> 0.0000 27 O 10.1090 -2.5190 0.0000 O.3 1 <1> 0.0000 28 C 9.2430 -3.0190 0.0000 C.3 1 <1> 0.0000 29 C 9.2430 -0.0190 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 16 1 3 2 3 1 4 3 4 2 5 3 15 1 6 4 5 1 7 5 6 1 8 5 14 2 9 6 7 ar 10 6 13 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 9 11 1 15 10 13 ar 16 11 12 1 17 14 15 1 18 16 17 2 19 16 21 1 20 17 18 1 21 18 19 2 22 19 20 1 23 19 21 1 24 21 22 1 25 22 23 ar 26 22 29 ar 27 23 24 ar 28 24 25 ar 29 25 26 ar 30 25 27 1 31 26 29 ar 32 27 28 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CID10643 27 29 1 0 0 SMALL NO_CHARGES @ATOM 1 O 7.1960 -0.7400 0.0000 O.3 1 <1> 0.0000 2 C 6.3300 -0.2400 0.0000 C.2 1 <1> 0.0000 3 C 5.4640 -0.7400 0.0000 C.ar 1 <1> 0.0000 4 C 4.5980 -0.2400 0.0000 C.ar 1 <1> 0.0000 5 C 3.7320 -0.7400 0.0000 C.ar 1 <1> 0.0000 6 C 3.7320 -1.7400 0.0000 C.ar 1 <1> 0.0000 7 C 4.5980 -2.2400 0.0000 C.ar 1 <1> 0.0000 8 O 2.8660 -2.2400 0.0000 O.3 1 <1> 0.0000 9 C 2.0000 -1.7400 0.0000 C.3 1 <1> 0.0000 10 C 5.4640 -1.7400 0.0000 C.ar 1 <1> 0.0000 11 C 6.3300 0.7600 0.0000 C.2 1 <1> 0.0000 12 C 7.1960 1.2600 0.0000 C.2 1 <1> 0.0000 13 C 8.0620 0.7600 0.0000 C.ar 1 <1> 0.0000 14 C 8.9560 1.2950 0.0000 C.ar 1 <1> 0.0000 15 C 9.8620 0.7810 0.0000 C.ar 1 <1> 0.0000 16 C 9.8620 -0.2610 0.0000 C.ar 1 <1> 0.0000 17 C 8.9560 -0.7740 0.0000 C.ar 1 <1> 0.0000 18 O 8.9450 -1.7740 0.0000 O.3 1 <1> 0.0000 19 C 9.8050 -2.2840 0.0000 C.3 1 <1> 0.0000 20 O 10.7260 -0.7640 0.0000 O.3 1 <1> 0.0000 21 C 11.5940 -0.2670 0.0000 C.3 1 <1> 0.0000 22 O 10.7260 1.2840 0.0000 O.3 1 <1> 0.0000 23 C 10.7220 2.2840 0.0000 C.3 1 <1> 0.0000 24 O 7.1960 2.2600 0.0000 O.2 1 <1> 0.0000 25 O 5.4640 1.2600 0.0000 O.3 1 <1> 0.0000 26 C 5.4640 2.2600 0.0000 C.3 1 <1> 0.0000 27 C 8.0620 -0.2400 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 27 1 3 2 3 1 4 2 11 2 5 3 4 ar 6 3 10 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 6 8 1 11 7 10 ar 12 8 9 1 13 11 12 1 14 11 25 1 15 12 13 1 16 12 24 2 17 13 14 ar 18 13 27 ar 19 14 15 ar 20 15 16 ar 21 15 22 1 22 16 17 ar 23 16 20 1 24 17 18 1 25 17 27 ar 26 18 19 1 27 20 21 1 28 22 23 1 29 25 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Planomycin 14 15 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.0000 -1.0000 0.0000 O.2 1 <1> 0.0000 2 C 2.8660 -0.5000 0.0000 C.2 1 <1> 0.0000 3 N 2.8660 0.5000 0.0000 N.am 1 <1> 0.0000 4 C 2.0000 1.0000 0.0000 C.3 1 <1> 0.0000 5 C 3.7320 1.0000 0.0000 C.2 1 <1> 0.0000 6 C 4.5980 0.5000 0.0000 C.ar 1 <1> 0.0000 7 C 4.5980 -0.5000 0.0000 C.ar 1 <1> 0.0000 8 N 5.4920 -1.0350 0.0000 N.ar 1 <1> 0.0000 9 N 6.3980 -0.5210 0.0000 N.ar 1 <1> 0.0000 10 C 6.3980 0.5210 0.0000 C.ar 1 <1> 0.0000 11 N 5.4920 1.0350 0.0000 N.ar 1 <1> 0.0000 12 O 3.7320 2.0000 0.0000 O.2 1 <1> 0.0000 13 N 3.7320 -1.0000 0.0000 N.am 1 <1> 0.0000 14 C 3.7320 -2.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 am 3 2 13 am 4 3 4 1 5 3 5 am 6 5 6 1 7 5 12 2 8 6 7 ar 9 6 11 ar 10 7 8 ar 11 7 13 1 12 8 9 ar 13 9 10 ar 14 10 11 ar 15 13 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE dimeric dinactin 27 29 1 0 0 SMALL NO_CHARGES @ATOM 1 C -1.1770 -1.8330 0.0000 C.3 1 <1> 0.0000 2 C -0.3620 -1.0420 0.0000 C.3 1 <1> 0.0000 3 C -0.6390 0.0590 0.0000 C.3 1 <1> 0.0000 4 C -1.2130 0.3450 0.0000 C.3 1 <1> 0.0000 5 C -1.6450 0.8190 0.0000 C.3 1 <1> 0.0000 6 C -0.5650 1.1700 0.0000 C.3 1 <1> 0.0000 7 C -0.5650 2.3060 0.0000 C.3 1 <1> 0.0000 8 C -1.6450 2.6570 0.0000 C.3 1 <1> 0.0000 9 C -1.2130 3.1310 0.0000 C.3 1 <1> 0.0000 10 C -0.6390 3.4170 0.0000 C.2 1 <1> 0.0000 11 O 0.0000 3.4760 0.0000 O.3 1 <1> 0.0000 12 C 0.6170 3.3010 0.0000 C.3 1 <1> 0.0000 13 C 1.1290 2.9140 0.0000 C.3 1 <1> 0.0000 14 C 1.4670 2.3690 0.0000 C.3 1 <1> 0.0000 15 C 2.0130 2.0540 0.0000 C.3 1 <1> 0.0000 16 C 2.0130 1.4230 0.0000 C.3 1 <1> 0.0000 17 C 1.4670 1.1080 0.0000 C.3 1 <1> 0.0000 18 C 1.1290 0.5620 0.0000 C.3 1 <1> 0.0000 19 C 0.6170 0.1760 0.0000 C.2 1 <1> 0.0000 20 O 1.1230 -0.8410 0.0000 O.2 1 <1> 0.0000 21 C 1.4730 -0.5200 0.0000 C.3 1 <1> 0.0000 22 O 1.5850 1.7380 0.0000 O.3 1 <1> 0.0000 23 C 1.5640 3.9280 0.0000 C.3 1 <1> 0.0000 24 O -0.9500 4.5100 0.0000 O.2 1 <1> 0.0000 25 C -1.3530 4.2590 0.0000 C.3 1 <1> 0.0000 26 O -2.3130 1.7380 0.0000 O.3 1 <1> 0.0000 27 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 27 1 5 4 5 1 6 5 6 1 7 5 26 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 26 1 12 9 10 1 13 9 25 1 14 10 11 1 15 10 24 2 16 11 12 1 17 12 13 1 18 12 23 1 19 13 14 1 20 14 15 1 21 14 22 1 22 15 16 1 23 16 17 1 24 17 18 1 25 17 22 1 26 18 19 1 27 18 21 1 28 19 20 2 29 19 27 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE dimeric nonactin 26 28 1 0 0 SMALL NO_CHARGES @ATOM 1 C -0.3630 -1.0460 0.0000 C.3 1 <1> 0.0000 2 C -0.6410 0.0590 0.0000 C.3 1 <1> 0.0000 3 C -1.2180 0.3460 0.0000 C.3 1 <1> 0.0000 4 C -1.6520 0.8220 0.0000 C.3 1 <1> 0.0000 5 C -0.5670 1.1750 0.0000 C.3 1 <1> 0.0000 6 C -0.5670 2.3150 0.0000 C.3 1 <1> 0.0000 7 C -1.6520 2.6670 0.0000 C.3 1 <1> 0.0000 8 C -1.2180 3.1430 0.0000 C.3 1 <1> 0.0000 9 C -0.6410 3.4300 0.0000 C.2 1 <1> 0.0000 10 O 0.0000 3.4900 0.0000 O.3 1 <1> 0.0000 11 C 0.6190 3.3130 0.0000 C.3 1 <1> 0.0000 12 C 1.1330 2.9250 0.0000 C.3 1 <1> 0.0000 13 C 1.4720 2.3780 0.0000 C.3 1 <1> 0.0000 14 C 2.0210 2.0610 0.0000 C.3 1 <1> 0.0000 15 C 2.0210 1.4280 0.0000 C.3 1 <1> 0.0000 16 C 1.4720 1.1120 0.0000 C.3 1 <1> 0.0000 17 C 1.1330 0.5640 0.0000 C.3 1 <1> 0.0000 18 C 0.6190 0.1760 0.0000 C.2 1 <1> 0.0000 19 O 1.1280 -0.8440 0.0000 O.2 1 <1> 0.0000 20 C 1.4790 -0.5220 0.0000 C.3 1 <1> 0.0000 21 O 1.5910 1.7450 0.0000 O.3 1 <1> 0.0000 22 C 1.5700 3.9430 0.0000 C.3 1 <1> 0.0000 23 O -0.9530 4.5270 0.0000 O.2 1 <1> 0.0000 24 C -1.3580 4.2750 0.0000 C.3 1 <1> 0.0000 25 O -2.3220 1.7450 0.0000 O.3 1 <1> 0.0000 26 O 0.0000 0.0000 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 26 1 4 3 4 1 5 4 5 1 6 4 25 1 7 5 6 1 8 6 7 1 9 7 8 1 10 7 25 1 11 8 9 1 12 8 24 1 13 9 10 1 14 9 23 2 15 10 11 1 16 11 12 1 17 11 22 1 18 12 13 1 19 13 14 1 20 13 21 1 21 14 15 1 22 15 16 1 23 16 17 1 24 16 21 1 25 17 18 1 26 17 20 1 27 18 19 2 28 18 26 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Kobutimycin B 26 28 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.8640 0.3710 0.0000 O.3 1 <1> 0.0000 2 C 5.8640 1.3710 0.0000 C.3 1 <1> 0.0000 3 C 5.8640 2.3710 0.0000 C.3 1 <1> 0.0000 4 C 6.7300 2.8710 0.0000 C.3 1 <1> 0.0000 5 N 7.5960 2.3710 0.0000 N.2 1 <1> 0.0000 6 C 7.5960 1.3710 0.0000 C.2 1 <1> 0.0000 7 C 8.3330 0.7040 0.0000 C.2 1 <1> 0.0000 8 C 9.3110 0.9100 0.0000 C.3 1 <1> 0.0000 9 C 7.9280 -0.2040 0.0000 C.2 1 <1> 0.0000 10 C 6.9390 -0.1000 0.0000 C.2 1 <1> 0.0000 11 C 6.2710 -0.8450 0.0000 C.2 1 <1> 0.0000 12 C 5.2930 -0.6380 0.0000 C.3 1 <1> 0.0000 13 C 4.6250 -1.3830 0.0000 C.3 1 <1> 0.0000 14 C 4.9360 -2.3330 0.0000 C.3 1 <1> 0.0000 15 O 3.6460 -1.1770 0.0000 O.3 1 <1> 0.0000 16 C 2.9780 -1.9210 0.0000 C.2 1 <1> 0.0000 17 C 2.0000 -1.7150 0.0000 C.3 1 <1> 0.0000 18 O 3.2890 -2.8710 0.0000 O.2 1 <1> 0.0000 19 O 4.9820 0.3120 0.0000 O.3 1 <1> 0.0000 20 C 4.0040 0.5180 0.0000 C.2 1 <1> 0.0000 21 C 3.6930 1.4690 0.0000 C.3 1 <1> 0.0000 22 C 4.3610 2.2130 0.0000 C.3 1 <1> 0.0000 23 C 2.7140 1.6750 0.0000 C.3 1 <1> 0.0000 24 C 2.4040 2.6260 0.0000 C.3 1 <1> 0.0000 25 O 3.3360 -0.2260 0.0000 O.2 1 <1> 0.0000 26 C 6.7300 0.8710 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 26 1 3 2 3 1 4 2 26 1 5 3 4 1 6 4 5 1 7 5 6 2 8 6 7 1 9 6 26 1 10 7 8 1 11 7 9 2 12 9 10 1 13 10 11 2 14 10 26 1 15 11 12 1 16 12 13 1 17 12 19 1 18 13 14 1 19 13 15 1 20 15 16 1 21 16 17 1 22 16 18 2 23 19 20 1 24 20 21 1 25 20 25 2 26 21 22 1 27 21 23 1 28 23 24 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Kobutimycin A 25 27 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.8640 0.3710 0.0000 O.3 1 <1> 0.0000 2 C 5.8640 1.3710 0.0000 C.3 1 <1> 0.0000 3 C 5.8640 2.3710 0.0000 C.3 1 <1> 0.0000 4 C 6.7300 2.8710 0.0000 C.3 1 <1> 0.0000 5 N 7.5960 2.3710 0.0000 N.2 1 <1> 0.0000 6 C 7.5960 1.3710 0.0000 C.2 1 <1> 0.0000 7 C 8.3330 0.7040 0.0000 C.2 1 <1> 0.0000 8 C 9.3110 0.9100 0.0000 C.3 1 <1> 0.0000 9 C 7.9280 -0.2040 0.0000 C.2 1 <1> 0.0000 10 C 6.9390 -0.1000 0.0000 C.2 1 <1> 0.0000 11 C 6.2710 -0.8450 0.0000 C.2 1 <1> 0.0000 12 C 5.2930 -0.6380 0.0000 C.3 1 <1> 0.0000 13 C 4.6250 -1.3830 0.0000 C.3 1 <1> 0.0000 14 C 4.9360 -2.3330 0.0000 C.3 1 <1> 0.0000 15 O 3.6460 -1.1770 0.0000 O.3 1 <1> 0.0000 16 C 2.9780 -1.9210 0.0000 C.2 1 <1> 0.0000 17 C 2.0000 -1.7150 0.0000 C.3 1 <1> 0.0000 18 O 3.2890 -2.8710 0.0000 O.2 1 <1> 0.0000 19 O 4.9820 0.3120 0.0000 O.3 1 <1> 0.0000 20 C 4.0040 0.5180 0.0000 C.2 1 <1> 0.0000 21 C 3.6930 1.4690 0.0000 C.3 1 <1> 0.0000 22 C 4.3610 2.2130 0.0000 C.3 1 <1> 0.0000 23 C 2.7140 1.6750 0.0000 C.3 1 <1> 0.0000 24 O 3.3360 -0.2260 0.0000 O.2 1 <1> 0.0000 25 C 6.7300 0.8710 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 25 1 3 2 3 1 4 2 25 1 5 3 4 1 6 4 5 1 7 5 6 2 8 6 7 1 9 6 25 1 10 7 8 1 11 7 9 2 12 9 10 1 13 10 11 2 14 10 25 1 15 11 12 1 16 12 13 1 17 12 19 1 18 13 14 1 19 13 15 1 20 15 16 1 21 16 17 1 22 16 18 2 23 19 20 1 24 20 21 1 25 20 24 2 26 21 22 1 27 21 23 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Cyclophostin 15 16 1 0 0 SMALL NO_CHARGES @ATOM 1 P 2.9690 -0.3350 0.0000 P.3 1 <1> 0.0000 2 O 2.0650 0.0940 0.0000 O.2 1 <1> 0.0000 3 O 2.0700 -0.7740 0.0000 O.3 1 <1> 0.0000 4 C 2.0000 -1.7710 0.0000 C.3 1 <1> 0.0000 5 O 3.3980 0.5680 0.0000 O.3 1 <1> 0.0000 6 C 4.3720 0.7950 0.0000 C.2 1 <1> 0.0000 7 C 4.5890 1.7710 0.0000 C.3 1 <1> 0.0000 8 C 5.1570 0.1760 0.0000 C.2 1 <1> 0.0000 9 C 6.1010 0.4850 0.0000 C.2 1 <1> 0.0000 10 O 6.4070 1.4370 0.0000 O.2 1 <1> 0.0000 11 O 6.6890 -0.3170 0.0000 O.3 1 <1> 0.0000 12 C 6.1090 -1.1240 0.0000 C.3 1 <1> 0.0000 13 C 5.1620 -0.8240 0.0000 C.3 1 <1> 0.0000 14 C 4.3830 -1.4520 0.0000 C.3 1 <1> 0.0000 15 O 3.4070 -1.2340 0.0000 O.3 1 <1> 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 5 1 4 1 15 1 5 3 4 1 6 5 6 1 7 6 7 1 8 6 8 2 9 8 9 1 10 8 13 1 11 9 10 2 12 9 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Naphthgeranine A 27 30 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.0080 -0.6810 0.0000 O.3 1 <1> 0.0000 2 C 3.9180 -0.1740 0.0000 C.2 1 <1> 0.0000 3 C 3.9180 0.8260 0.0000 C.2 1 <1> 0.0000 4 C 4.7840 1.3260 0.0000 C.ar 1 <1> 0.0000 5 C 4.7680 2.3670 0.0000 C.ar 1 <1> 0.0000 6 C 5.6660 2.8950 0.0000 C.ar 1 <1> 0.0000 7 C 6.5680 2.3740 0.0000 C.ar 1 <1> 0.0000 8 C 6.5600 1.3330 0.0000 C.ar 1 <1> 0.0000 9 O 7.4360 2.8710 0.0000 O.3 1 <1> 0.0000 10 C 7.4400 3.8710 0.0000 C.3 1 <1> 0.0000 11 O 3.8960 2.8570 0.0000 O.3 1 <1> 0.0000 12 C 3.8850 3.8570 0.0000 C.3 1 <1> 0.0000 13 C 5.6500 0.8260 0.0000 C.ar 1 <1> 0.0000 14 C 5.6500 -0.1740 0.0000 C.2 1 <1> 0.0000 15 O 6.5160 -0.6740 0.0000 O.2 1 <1> 0.0000 16 O 3.0520 1.3260 0.0000 O.2 1 <1> 0.0000 17 C 4.7840 -0.6740 0.0000 C.2 1 <1> 0.0000 18 C 4.8000 -1.7160 0.0000 C.3 1 <1> 0.0000 19 C 5.7520 -2.2360 0.0000 C.2 1 <1> 0.0000 20 C 5.7690 -3.3210 0.0000 C.2 1 <1> 0.0000 21 C 6.6400 -3.8110 0.0000 C.3 1 <1> 0.0000 22 C 4.8330 -3.8710 0.0000 C.3 1 <1> 0.0000 23 C 3.8940 -3.3280 0.0000 C.3 1 <1> 0.0000 24 C 3.9020 -2.2430 0.0000 C.3 1 <1> 0.0000 25 C 3.0000 -1.7230 0.0000 C.3 1 <1> 0.0000 26 C 2.4970 -2.5870 0.0000 C.3 1 <1> 0.0000 27 C 2.0000 -1.7190 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 25 1 3 2 3 1 4 2 17 2 5 3 4 1 6 3 16 2 7 4 5 ar 8 4 13 ar 9 5 6 ar 10 5 11 1 11 6 7 ar 12 7 8 ar 13 7 9 1 14 8 13 ar 15 9 10 1 16 11 12 1 17 13 14 1 18 14 15 2 19 14 17 1 20 17 18 1 21 18 19 1 22 18 24 1 23 19 20 2 24 20 21 1 25 20 22 1 26 22 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 25 27 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Ekatin 12 11 1 0 0 SMALL NO_CHARGES @ATOM 1 S 4.5980 0.0670 0.0000 S.3 1 <1> 0.0000 2 C 5.4640 -0.4330 0.0000 C.3 1 <1> 0.0000 3 C 6.3300 0.0670 0.0000 C.3 1 <1> 0.0000 4 S 7.1960 -0.4330 0.0000 S.3 1 <1> 0.0000 5 C 8.0620 0.0670 0.0000 C.3 1 <1> 0.0000 6 C 8.9280 -0.4330 0.0000 C.3 1 <1> 0.0000 7 P 3.7320 -0.4330 0.0000 P.3 1 <1> 0.0000 8 O 3.2320 0.4330 0.0000 O.3 1 <1> 0.0000 9 C 3.7320 1.2990 0.0000 C.3 1 <1> 0.0000 10 O 2.8660 -0.9330 0.0000 O.3 1 <1> 0.0000 11 C 2.0000 -0.4330 0.0000 C.3 1 <1> 0.0000 12 S 4.2320 -1.2990 0.0000 S.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 7 8 1 8 7 10 1 9 7 12 2 10 8 9 1 11 10 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE CHEMBL510422 15 15 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.1970 -0.6000 0.0000 O.3 1 <1> 0.0000 2 C 5.3880 -0.0120 0.0000 C.2 1 <1> 0.0000 3 C 4.4370 -0.3210 0.0000 C.3 1 <1> 0.0000 4 O 3.6940 0.3480 0.0000 O.3 1 <1> 0.0000 5 C 2.7430 0.0390 0.0000 C.2 1 <1> 0.0000 6 C 2.0000 0.7080 0.0000 C.3 1 <1> 0.0000 7 O 2.5350 -0.9390 0.0000 O.2 1 <1> 0.0000 8 C 5.6970 0.9390 0.0000 C.2 1 <1> 0.0000 9 C 6.6970 0.9390 0.0000 C.2 1 <1> 0.0000 10 C 7.0060 -0.0120 0.0000 C.2 1 <1> 0.0000 11 C 7.9580 -0.3210 0.0000 C.3 1 <1> 0.0000 12 O 8.7010 0.3480 0.0000 O.3 1 <1> 0.0000 13 C 9.6520 0.0390 0.0000 C.2 1 <1> 0.0000 14 C 10.3950 0.7080 0.0000 C.3 1 <1> 0.0000 15 O 9.8600 -0.9390 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 8 2 5 3 4 1 6 4 5 1 7 5 6 1 8 5 7 2 9 8 9 1 10 9 10 2 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 13 15 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Deoxynybomycin 21 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.1650 -1.9240 0.0000 O.3 1 <1> 0.0000 2 C 4.1710 -1.9440 0.0000 C.3 1 <1> 0.0000 3 N 3.7700 -1.0350 0.0000 N.am 1 <1> 0.0000 4 C 2.8640 -0.5210 0.0000 C.2 1 <1> 0.0000 5 C 2.8640 0.5210 0.0000 C.2 1 <1> 0.0000 6 C 3.7700 1.0350 0.0000 C.2 1 <1> 0.0000 7 C 3.7820 2.0350 0.0000 C.3 1 <1> 0.0000 8 C 4.6640 0.5000 0.0000 C.ar 1 <1> 0.0000 9 C 5.5300 1.0000 0.0000 C.ar 1 <1> 0.0000 10 C 6.3960 0.5000 0.0000 C.ar 1 <1> 0.0000 11 C 7.2900 1.0350 0.0000 C.2 1 <1> 0.0000 12 C 7.2780 2.0350 0.0000 C.3 1 <1> 0.0000 13 C 8.1960 0.5210 0.0000 C.2 1 <1> 0.0000 14 C 8.1960 -0.5210 0.0000 C.2 1 <1> 0.0000 15 N 7.2900 -1.0350 0.0000 N.am 1 <1> 0.0000 16 C 7.2780 -2.0350 0.0000 C.3 1 <1> 0.0000 17 O 9.0600 -1.0240 0.0000 O.2 1 <1> 0.0000 18 C 6.3960 -0.5000 0.0000 C.ar 1 <1> 0.0000 19 O 2.0000 -1.0240 0.0000 O.2 1 <1> 0.0000 20 C 4.6640 -0.5000 0.0000 C.ar 1 <1> 0.0000 21 C 5.5300 -1.0000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 21 1 3 2 3 1 4 3 4 am 5 3 20 1 6 4 5 1 7 4 19 2 8 5 6 2 9 6 7 1 10 6 8 1 11 8 9 ar 12 8 20 ar 13 9 10 ar 14 10 11 1 15 10 18 ar 16 11 12 1 17 11 13 2 18 13 14 1 19 14 15 am 20 14 17 2 21 15 16 1 22 15 18 1 23 18 21 ar 24 20 21 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Phospholine iodide 15 14 1 0 0 SMALL NO_CHARGES @ATOM 1 S 4.0010 4.4030 0.0000 S.3 1 <1> 0.0000 2 C 4.8670 3.9030 0.0000 C.3 1 <1> 0.0000 3 C 5.7330 4.4030 0.0000 C.3 1 <1> 0.0000 4 N 6.5990 3.9030 0.0000 N.4 1 <1> 0.0000 5 C 6.0990 3.0370 0.0000 C.3 1 <1> 0.0000 6 C 7.0990 4.7690 0.0000 C.3 1 <1> 0.0000 7 C 7.4650 3.4030 0.0000 C.3 1 <1> 0.0000 8 P 3.1350 3.9030 0.0000 P.3 1 <1> 0.0000 9 O 3.6350 3.0370 0.0000 O.2 1 <1> 0.0000 10 O 2.6350 4.7690 0.0000 O.3 1 <1> 0.0000 11 C 3.1350 5.6350 0.0000 C.3 1 <1> 0.0000 12 C 2.6350 6.5010 0.0000 C.3 1 <1> 0.0000 13 O 2.2690 3.4030 0.0000 O.3 1 <1> 0.0000 14 C 1.4030 3.9030 0.0000 C.3 1 <1> 0.0000 15 C 0.5370 3.4030 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 6 1 7 4 7 1 8 8 9 2 9 8 10 1 10 8 13 1 11 10 11 1 12 11 12 1 13 13 14 1 14 14 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE JS 1 20 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7890 0.8030 0.0000 O.3 1 <1> 0.0000 2 C 4.5980 0.2150 0.0000 C.3 1 <1> 0.0000 3 C 4.5980 -0.7850 0.0000 C.ar 1 <1> 0.0000 4 C 3.7320 -1.2850 0.0000 C.ar 1 <1> 0.0000 5 C 3.7320 -2.2850 0.0000 C.ar 1 <1> 0.0000 6 C 4.5980 -2.7850 0.0000 C.ar 1 <1> 0.0000 7 C 5.4640 -2.2850 0.0000 C.ar 1 <1> 0.0000 8 O 6.3300 -2.7850 0.0000 O.3 1 <1> 0.0000 9 C 7.1960 -2.2850 0.0000 C.3 1 <1> 0.0000 10 O 4.5980 -3.7850 0.0000 O.3 1 <1> 0.0000 11 C 3.7320 -4.2850 0.0000 C.3 1 <1> 0.0000 12 O 2.8660 -2.7850 0.0000 O.3 1 <1> 0.0000 13 C 2.0000 -2.2850 0.0000 C.3 1 <1> 0.0000 14 C 5.4640 -1.2850 0.0000 C.ar 1 <1> 0.0000 15 C 5.4070 0.8030 0.0000 C.3 1 <1> 0.0000 16 C 5.0980 1.7540 0.0000 C.3 1 <1> 0.0000 17 C 4.0980 1.7540 0.0000 C.3 1 <1> 0.0000 18 C 3.5100 2.5630 0.0000 C.3 1 <1> 0.0000 19 C 3.9170 3.4760 0.0000 C.3 1 <1> 0.0000 20 C 3.3290 4.2850 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 17 1 3 2 3 1 4 2 15 1 5 3 4 ar 6 3 14 ar 7 4 5 ar 8 5 6 ar 9 5 12 1 10 6 7 ar 11 6 10 1 12 7 8 1 13 7 14 ar 14 8 9 1 15 10 11 1 16 12 13 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 52917994 22 23 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.3180 3.7670 0.0000 O.3 1 <1> 0.0000 2 C 7.1780 4.2770 0.0000 C.3 1 <1> 0.0000 3 C 6.3290 2.7670 0.0000 C.3 1 <1> 0.0000 4 C 5.3290 2.7560 0.0000 C.3 1 <1> 0.0000 5 C 7.3290 2.7790 0.0000 C.3 1 <1> 0.0000 6 C 6.3410 1.7670 0.0000 C.3 1 <1> 0.0000 7 C 5.4800 1.2570 0.0000 C.3 1 <1> 0.0000 8 C 5.4920 0.2570 0.0000 C.ar 1 <1> 0.0000 9 C 6.3980 -0.2560 0.0000 C.ar 1 <1> 0.0000 10 C 6.3980 -1.2980 0.0000 C.ar 1 <1> 0.0000 11 C 5.4920 -1.8120 0.0000 C.ar 1 <1> 0.0000 12 C 4.5980 -1.2770 0.0000 C.ar 1 <1> 0.0000 13 C 3.7320 -1.7770 0.0000 C.ar 1 <1> 0.0000 14 C 3.7320 -2.7770 0.0000 C.2 1 <1> 0.0000 15 O 4.5980 -3.2770 0.0000 O.2 1 <1> 0.0000 16 O 2.8660 -3.2770 0.0000 O.3 1 <1> 0.0000 17 C 2.8660 -4.2770 0.0000 C.3 1 <1> 0.0000 18 C 2.8660 -1.2770 0.0000 C.ar 1 <1> 0.0000 19 C 2.8660 -0.2770 0.0000 C.ar 1 <1> 0.0000 20 C 2.0000 0.2230 0.0000 C.3 1 <1> 0.0000 21 N 3.7320 0.2230 0.0000 N.ar 1 <1> 0.0000 22 C 4.5980 -0.2770 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 1 7 7 8 1 8 8 9 ar 9 8 22 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 12 22 ar 15 13 14 1 16 13 18 ar 17 14 15 2 18 14 16 1 19 16 17 1 20 18 19 ar 21 19 20 1 22 19 21 ar 23 21 22 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE dibutyl phthalate 20 20 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.9280 0.2500 0.0000 O.3 1 <1> 0.0000 2 C 8.0620 -0.2500 0.0000 C.2 1 <1> 0.0000 3 C 8.0620 -1.2500 0.0000 C.ar 1 <1> 0.0000 4 C 8.9280 -1.7500 0.0000 C.ar 1 <1> 0.0000 5 C 8.9280 -2.7500 0.0000 C.ar 1 <1> 0.0000 6 C 8.0620 -3.2500 0.0000 C.ar 1 <1> 0.0000 7 C 7.1960 -2.7500 0.0000 C.ar 1 <1> 0.0000 8 C 7.1960 -1.7500 0.0000 C.ar 1 <1> 0.0000 9 C 6.3300 -1.2500 0.0000 C.2 1 <1> 0.0000 10 O 6.3300 -0.2500 0.0000 O.2 1 <1> 0.0000 11 O 5.4640 -1.7500 0.0000 O.3 1 <1> 0.0000 12 C 4.5980 -1.2500 0.0000 C.3 1 <1> 0.0000 13 C 3.7320 -1.7500 0.0000 C.3 1 <1> 0.0000 14 C 2.8660 -1.2500 0.0000 C.3 1 <1> 0.0000 15 C 2.0000 -1.7500 0.0000 C.3 1 <1> 0.0000 16 O 7.1960 0.2500 0.0000 O.2 1 <1> 0.0000 17 C 8.9280 1.2500 0.0000 C.3 1 <1> 0.0000 18 C 9.7940 1.7500 0.0000 C.3 1 <1> 0.0000 19 C 9.7940 2.7500 0.0000 C.3 1 <1> 0.0000 20 C 10.6600 3.2500 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 17 1 3 2 3 1 4 2 16 2 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 1 12 9 10 2 13 9 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 18 17 18 1 19 18 19 1 20 19 20 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Cedarmycin A 17 17 1 0 0 SMALL NO_CHARGES @ATOM 1 O 6.7470 -0.4440 0.0000 O.3 1 <1> 0.0000 2 C 6.1590 0.3650 0.0000 C.2 1 <1> 0.0000 3 C 5.1650 0.2600 0.0000 C.3 1 <1> 0.0000 4 C 4.5770 1.0690 0.0000 C.3 1 <1> 0.0000 5 C 3.5820 0.9650 0.0000 C.3 1 <1> 0.0000 6 C 2.9940 1.7740 0.0000 C.3 1 <1> 0.0000 7 C 3.4010 2.6870 0.0000 C.3 1 <1> 0.0000 8 C 2.0000 1.6690 0.0000 C.3 1 <1> 0.0000 9 O 6.5660 1.2780 0.0000 O.2 1 <1> 0.0000 10 C 7.7410 -0.3400 0.0000 C.3 1 <1> 0.0000 11 C 8.3290 -1.1490 0.0000 C.3 1 <1> 0.0000 12 C 9.3290 -1.1490 0.0000 C.2 1 <1> 0.0000 13 C 9.9170 -0.3400 0.0000 C.2 1 <1> 0.0000 14 C 9.6380 -2.1000 0.0000 C.2 1 <1> 0.0000 15 O 10.5890 -2.4090 0.0000 O.2 1 <1> 0.0000 16 O 8.8290 -2.6870 0.0000 O.3 1 <1> 0.0000 17 C 8.0200 -2.1000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 9 2 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 8 1 10 10 11 1 11 11 12 1 12 11 17 1 13 12 13 2 14 12 14 1 15 14 15 2 16 14 16 1 17 16 17 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE DIETHYL PHTHALATE 16 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7320 -1.0000 0.0000 O.3 1 <1> 0.0000 2 C 2.8660 -0.5000 0.0000 C.3 1 <1> 0.0000 3 C 2.0000 -1.0000 0.0000 C.3 1 <1> 0.0000 4 C 4.5980 -0.5000 0.0000 C.2 1 <1> 0.0000 5 C 5.4640 -1.0000 0.0000 C.ar 1 <1> 0.0000 6 C 5.4640 -2.0000 0.0000 C.ar 1 <1> 0.0000 7 C 6.3300 -2.5000 0.0000 C.ar 1 <1> 0.0000 8 C 7.1960 -2.0000 0.0000 C.ar 1 <1> 0.0000 9 C 7.1960 -1.0000 0.0000 C.ar 1 <1> 0.0000 10 C 6.3300 -0.5000 0.0000 C.ar 1 <1> 0.0000 11 C 6.3300 0.5000 0.0000 C.2 1 <1> 0.0000 12 O 5.4640 1.0000 0.0000 O.2 1 <1> 0.0000 13 O 7.1960 1.0000 0.0000 O.3 1 <1> 0.0000 14 C 7.1960 2.0000 0.0000 C.3 1 <1> 0.0000 15 C 8.0620 2.5000 0.0000 C.3 1 <1> 0.0000 16 O 4.5980 0.5000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 4 5 1 5 4 16 2 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 1 13 11 12 2 14 11 13 1 15 13 14 1 16 14 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Cedarmycin B 16 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.8290 -2.2310 0.0000 O.3 1 <1> 0.0000 2 C 9.6380 -1.6430 0.0000 C.2 1 <1> 0.0000 3 C 9.3290 -0.6920 0.0000 C.2 1 <1> 0.0000 4 C 9.9170 0.1170 0.0000 C.2 1 <1> 0.0000 5 C 8.3290 -0.6920 0.0000 C.3 1 <1> 0.0000 6 C 7.7410 0.1170 0.0000 C.3 1 <1> 0.0000 7 O 6.7470 0.0130 0.0000 O.3 1 <1> 0.0000 8 C 6.1590 0.8220 0.0000 C.2 1 <1> 0.0000 9 C 5.1650 0.7170 0.0000 C.3 1 <1> 0.0000 10 C 4.5770 1.5260 0.0000 C.3 1 <1> 0.0000 11 C 3.5820 1.4220 0.0000 C.3 1 <1> 0.0000 12 C 2.9940 2.2310 0.0000 C.3 1 <1> 0.0000 13 C 2.0000 2.1260 0.0000 C.3 1 <1> 0.0000 14 O 6.5660 1.7350 0.0000 O.2 1 <1> 0.0000 15 O 10.5890 -1.9520 0.0000 O.2 1 <1> 0.0000 16 C 8.0200 -1.6430 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 16 1 3 2 3 1 4 2 15 2 5 3 4 2 6 3 5 1 7 5 6 1 8 5 16 1 9 6 7 1 10 7 8 1 11 8 9 1 12 8 14 2 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE AC-4437 14 15 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.9670 0.9020 0.0000 O.3 1 <1> 0.0000 2 C 6.2780 1.8530 0.0000 C.3 1 <1> 0.0000 3 C 7.2570 2.0590 0.0000 C.3 1 <1> 0.0000 4 C 4.9890 0.6960 0.0000 C.2 1 <1> 0.0000 5 C 4.6780 -0.2540 0.0000 C.2 1 <1> 0.0000 6 C 5.2620 -1.0590 0.0000 C.2 1 <1> 0.0000 7 N 4.6780 -1.8640 0.0000 N.2 1 <1> 0.0000 8 C 3.7320 -1.5590 0.0000 C.2 1 <1> 0.0000 9 C 2.8660 -2.0590 0.0000 C.2 1 <1> 0.0000 10 C 2.0000 -1.5590 0.0000 C.2 1 <1> 0.0000 11 C 2.0000 -0.5590 0.0000 C.2 1 <1> 0.0000 12 C 2.8660 -0.0590 0.0000 C.2 1 <1> 0.0000 13 N 3.7320 -0.5590 0.0000 N.pl3 1 <1> 0.0000 14 O 4.3210 1.4400 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 4 5 1 5 4 14 2 6 5 6 2 7 5 13 1 8 6 7 1 9 7 8 2 10 8 9 1 11 8 13 1 12 9 10 2 13 10 11 1 14 11 12 2 15 12 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE p-nitrosobenzoate 11 11 1 0 0 SMALL USER_CHARGES @ATOM 1 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 2 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 3 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 4 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 5 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 6 C 0.0000 0.0000 0.0000 C.ar 1 <1> 0.0000 7 C 0.0000 0.0000 0.0000 C.2 1 <1> 0.0000 8 O 0.0000 0.0000 0.0000 O.co2 1 <1> -0.5000 9 O 0.0000 0.0000 0.0000 O.co2 1 <1> -0.5000 10 N 0.0000 0.0000 0.0000 N.2 1 <1> 0.0000 11 O 0.0000 0.0000 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 3 10 1 6 4 5 ar 7 5 6 ar 8 6 7 1 9 7 8 ar 10 7 9 ar 11 10 11 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE NONAME 14 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.0000 1.0000 0.0000 O.2 1 <1> 0.0000 2 O 5.4640 -1.0000 0.0000 O.2 1 <1> 0.0000 3 N 3.7320 -1.0000 0.0000 N.pl3 1 <1> 0.0000 4 N 3.7320 1.0000 0.0000 N.pl3 1 <1> 0.0000 5 C 2.8660 -0.5000 0.0000 C.2 1 <1> 0.0000 6 C 4.5980 0.5000 0.0000 C.2 1 <1> 0.0000 7 C 2.8660 0.5000 0.0000 C.2 1 <1> 0.0000 8 C 4.5980 -0.5000 0.0000 C.2 1 <1> 0.0000 9 C 3.5230 -1.9720 0.0000 C.2 1 <1> 0.0000 10 C 3.9410 1.9720 0.0000 C.2 1 <1> 0.0000 11 C 2.1290 -1.1670 0.0000 C.2 1 <1> 0.0000 12 C 5.3350 1.1670 0.0000 C.2 1 <1> 0.0000 13 C 2.5340 -2.0750 0.0000 C.2 1 <1> 0.0000 14 C 4.9300 2.0750 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 7 2 2 2 8 2 3 3 5 1 4 3 8 1 5 3 9 1 6 4 6 1 7 4 7 1 8 4 10 1 9 5 7 1 10 5 11 2 11 6 8 1 12 6 12 2 13 9 13 2 14 10 14 2 15 11 13 1 16 12 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Luteoreticulin 25 26 1 0 0 SMALL NO_CHARGES @ATOM 1 O 10.6600 -0.5000 0.0000 O.3 1 <1> 0.0000 2 C 11.5260 0.0000 0.0000 C.2 1 <1> 0.0000 3 C 11.5260 1.0000 0.0000 C.2 1 <1> 0.0000 4 C 12.3920 1.5000 0.0000 C.3 1 <1> 0.0000 5 C 10.6600 1.5000 0.0000 C.2 1 <1> 0.0000 6 C 9.7940 1.0000 0.0000 C.2 1 <1> 0.0000 7 O 10.6600 2.5000 0.0000 O.3 1 <1> 0.0000 8 C 9.7940 3.0000 0.0000 C.3 1 <1> 0.0000 9 O 12.3920 -0.5000 0.0000 O.2 1 <1> 0.0000 10 C 9.7940 0.0000 0.0000 C.2 1 <1> 0.0000 11 C 8.9280 -0.5000 0.0000 C.2 1 <1> 0.0000 12 C 8.9280 -1.5000 0.0000 C.3 1 <1> 0.0000 13 C 8.0620 0.0000 0.0000 C.2 1 <1> 0.0000 14 C 7.1960 -0.5000 0.0000 C.2 1 <1> 0.0000 15 C 7.1960 -1.5000 0.0000 C.3 1 <1> 0.0000 16 C 6.3300 0.0000 0.0000 C.2 1 <1> 0.0000 17 C 5.4640 -0.5000 0.0000 C.ar 1 <1> 0.0000 18 C 4.5980 0.0000 0.0000 C.ar 1 <1> 0.0000 19 C 3.7320 -0.5000 0.0000 C.ar 1 <1> 0.0000 20 C 3.7320 -1.5000 0.0000 C.ar 1 <1> 0.0000 21 C 4.5980 -2.0000 0.0000 C.ar 1 <1> 0.0000 22 N 2.8660 -2.0000 0.0000 N.pl3 1 <1> 0.0000 23 O 2.8660 -3.0000 0.0000 O.2 1 <1> 0.0000 24 O 2.0000 -1.5000 0.0000 O.2 1 <1> 0.0000 25 C 5.4640 -1.5000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 9 2 5 3 4 1 6 3 5 2 7 5 6 1 8 5 7 1 9 6 10 2 10 7 8 1 11 10 11 1 12 11 12 1 13 11 13 2 14 13 14 1 15 14 15 1 16 14 16 2 17 16 17 1 18 17 18 ar 19 17 25 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 20 22 1 24 21 25 ar 25 22 23 2 26 22 24 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Maniwamycin A 14 13 1 0 0 SMALL NO_CHARGES @ATOM 1 O 9.7940 -1.2500 0.0000 O.2 1 <1> 0.0000 2 C 9.7940 -0.2500 0.0000 C.2 1 <1> 0.0000 3 C 10.6600 0.2500 0.0000 C.3 1 <1> 0.0000 4 C 8.9280 0.2500 0.0000 C.3 1 <1> 0.0000 5 C 8.9280 1.2500 0.0000 C.3 1 <1> 0.0000 6 N 8.0620 -0.2500 0.0000 N.2 1 <1> 0.0000 7 N 7.1960 0.2500 0.0000 N.pl3 1 <1> 0.0000 8 C 6.3300 -0.2500 0.0000 C.2 1 <1> 0.0000 9 C 5.4640 0.2500 0.0000 C.2 1 <1> 0.0000 10 C 4.5980 -0.2500 0.0000 C.3 1 <1> 0.0000 11 C 3.7320 0.2500 0.0000 C.3 1 <1> 0.0000 12 C 2.8660 -0.2500 0.0000 C.3 1 <1> 0.0000 13 C 2.0000 0.2500 0.0000 C.3 1 <1> 0.0000 14 O 7.1960 1.2500 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 6 7 2 7 7 8 1 8 7 14 2 9 8 9 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 13818742 17 18 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 1.7330 0.0000 O.3 1 <1> 0.0000 2 C 2.0000 1.2330 0.0000 C.3 1 <1> 0.0000 3 C 3.7320 1.2330 0.0000 C.ar 1 <1> 0.0000 4 C 3.7320 0.2330 0.0000 C.ar 1 <1> 0.0000 5 C 4.5980 -0.2670 0.0000 C.ar 1 <1> 0.0000 6 C 4.5980 -1.2670 0.0000 C.2 1 <1> 0.0000 7 O 5.4640 -1.7670 0.0000 O.2 1 <1> 0.0000 8 O 3.7320 -1.7670 0.0000 O.3 1 <1> 0.0000 9 C 3.7320 -2.7670 0.0000 C.3 1 <1> 0.0000 10 C 5.4640 0.2330 0.0000 C.ar 1 <1> 0.0000 11 C 6.3580 -0.3020 0.0000 C.ar 1 <1> 0.0000 12 C 7.2640 0.2120 0.0000 C.ar 1 <1> 0.0000 13 C 7.2640 1.2540 0.0000 C.ar 1 <1> 0.0000 14 C 6.3580 1.7670 0.0000 C.ar 1 <1> 0.0000 15 C 6.3460 2.7670 0.0000 C.3 1 <1> 0.0000 16 C 5.4640 1.2330 0.0000 C.ar 1 <1> 0.0000 17 C 4.5980 1.7330 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 ar 4 3 17 ar 5 4 5 ar 6 5 6 1 7 5 10 ar 8 6 7 2 9 6 8 1 10 8 9 1 11 10 11 ar 12 10 16 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 1 17 14 16 ar 18 16 17 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 5-(6-methyl-7-oxo-octyl)-5H-furan-2-one 16 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7600 -1.3230 0.0000 O.3 1 <1> 0.0000 2 C 2.9510 -0.7350 0.0000 C.2 1 <1> 0.0000 3 C 3.2600 0.2160 0.0000 C.2 1 <1> 0.0000 4 C 4.2600 0.2160 0.0000 C.2 1 <1> 0.0000 5 O 2.0000 -1.0440 0.0000 O.2 1 <1> 0.0000 6 C 4.5690 -0.7350 0.0000 C.3 1 <1> 0.0000 7 C 5.5200 -1.0440 0.0000 C.3 1 <1> 0.0000 8 C 6.2630 -0.3750 0.0000 C.3 1 <1> 0.0000 9 C 7.2140 -0.6840 0.0000 C.3 1 <1> 0.0000 10 C 7.9580 -0.0150 0.0000 C.3 1 <1> 0.0000 11 C 8.9090 -0.3240 0.0000 C.3 1 <1> 0.0000 12 C 9.6520 0.3450 0.0000 C.3 1 <1> 0.0000 13 C 10.6030 0.0360 0.0000 C.2 1 <1> 0.0000 14 C 11.3460 0.7050 0.0000 C.3 1 <1> 0.0000 15 O 10.8110 -0.9420 0.0000 O.2 1 <1> 0.0000 16 C 9.4440 1.3230 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 5 2 5 3 4 2 6 4 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 12 16 1 15 13 14 1 16 13 15 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Antibiotic DC 62 17 19 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.9000 -1.5950 0.0000 O.2 1 <1> 0.0000 2 C 5.9000 -0.5950 0.0000 C.2 1 <1> 0.0000 3 C 6.8010 -0.1610 0.0000 C.ar 1 <1> 0.0000 4 C 7.5540 -0.8820 0.0000 C.ar 1 <1> 0.0000 5 C 8.5520 -0.5820 0.0000 C.ar 1 <1> 0.0000 6 C 8.7830 0.4330 0.0000 C.ar 1 <1> 0.0000 7 C 8.0140 1.1360 0.0000 C.ar 1 <1> 0.0000 8 C 7.0240 0.8140 0.0000 C.ar 1 <1> 0.0000 9 N 6.4000 1.5950 0.0000 N.2 1 <1> 0.0000 10 C 5.4000 1.5950 0.0000 C.2 1 <1> 0.0000 11 C 4.7770 0.8140 0.0000 C.3 1 <1> 0.0000 12 C 3.7870 0.9000 0.0000 C.3 1 <1> 0.0000 13 C 3.3970 -0.0140 0.0000 C.2 1 <1> 0.0000 14 C 2.4220 -0.2370 0.0000 C.2 1 <1> 0.0000 15 C 2.1270 -1.1920 0.0000 C.3 1 <1> 0.0000 16 C 4.1450 -0.6690 0.0000 C.3 1 <1> 0.0000 17 N 4.9990 -0.1610 0.0000 N.am 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 17 am 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 1 11 9 10 2 12 10 11 1 13 11 12 1 14 11 17 1 15 12 13 1 16 13 14 2 17 13 16 1 18 14 15 1 19 16 17 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-ISOBUTYL-3-METHOXYPYRAZINE 12 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 1.2500 0.0000 O.3 1 <1> 0.0000 2 N 4.5980 -0.7500 0.0000 N.ar 1 <1> 0.0000 3 N 4.5980 1.2500 0.0000 N.ar 1 <1> 0.0000 4 C 2.8660 -1.7500 0.0000 C.3 1 <1> 0.0000 5 C 2.8660 -0.7500 0.0000 C.3 1 <1> 0.0000 6 C 2.0000 -2.2500 0.0000 C.3 1 <1> 0.0000 7 C 3.7320 -2.2500 0.0000 C.3 1 <1> 0.0000 8 C 3.7320 -0.2500 0.0000 C.ar 1 <1> 0.0000 9 C 3.7320 0.7500 0.0000 C.ar 1 <1> 0.0000 10 C 5.4640 -0.2500 0.0000 C.ar 1 <1> 0.0000 11 C 5.4640 0.7500 0.0000 C.ar 1 <1> 0.0000 12 C 2.8660 2.2500 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 9 1 2 1 12 1 3 2 8 ar 4 2 10 ar 5 3 9 ar 6 3 11 ar 7 4 5 1 8 4 6 1 9 4 7 1 10 5 8 1 11 8 9 ar 12 10 11 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-ISOPROPYL-3-METHOXYPYRAZINE 11 11 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 1.0000 0.0000 O.3 1 <1> 0.0000 2 N 4.5980 -1.0000 0.0000 N.ar 1 <1> 0.0000 3 N 4.5980 1.0000 0.0000 N.ar 1 <1> 0.0000 4 C 2.8660 -1.0000 0.0000 C.3 1 <1> 0.0000 5 C 3.7320 -0.5000 0.0000 C.ar 1 <1> 0.0000 6 C 2.8660 -2.0000 0.0000 C.3 1 <1> 0.0000 7 C 2.0000 -0.5000 0.0000 C.3 1 <1> 0.0000 8 C 3.7320 0.5000 0.0000 C.ar 1 <1> 0.0000 9 C 5.4640 -0.5000 0.0000 C.ar 1 <1> 0.0000 10 C 5.4640 0.5000 0.0000 C.ar 1 <1> 0.0000 11 C 2.8660 2.0000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 8 1 2 1 11 1 3 2 5 ar 4 2 9 ar 5 3 8 ar 6 3 10 ar 7 4 5 1 8 4 6 1 9 4 7 1 10 5 8 ar 11 9 10 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 4-Oabch-7-one 8 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6650 1.0110 0.0000 O.3 1 <1> 0.0000 2 O 2.0000 -1.0110 0.0000 O.2 1 <1> 0.0000 3 N 3.7140 -0.2980 0.0000 N.am 1 <1> 0.0000 4 C 3.7140 0.7020 0.0000 C.3 1 <1> 0.0000 5 C 2.7060 0.7060 0.0000 C.3 1 <1> 0.0000 6 C 4.6650 -0.6070 0.0000 C.3 1 <1> 0.0000 7 C 2.7060 -0.3020 0.0000 C.2 1 <1> 0.0000 8 C 5.2530 0.2020 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 4 1 2 1 8 1 3 2 7 2 4 3 4 1 5 3 6 1 6 3 7 am 7 4 5 1 8 5 7 1 9 6 8 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Phenazine 2 21 23 1 0 0 SMALL NO_CHARGES @ATOM 1 C 4.6660 1.0170 0.0000 C.3 1 <1> 0.0000 2 N 4.6660 0.0170 0.0000 N.pl3 1 <1> 0.0000 3 C 3.8000 -0.4830 0.0000 C.ar 1 <1> 0.0000 4 C 2.9060 0.0520 0.0000 C.ar 1 <1> 0.0000 5 C 2.0000 -0.4620 0.0000 C.ar 1 <1> 0.0000 6 C 2.0000 -1.5040 0.0000 C.ar 1 <1> 0.0000 7 C 2.9060 -2.0170 0.0000 C.ar 1 <1> 0.0000 8 C 3.8000 -1.4830 0.0000 C.ar 1 <1> 0.0000 9 N 4.6660 -1.9830 0.0000 N.2 1 <1> 0.0000 10 C 5.5320 -1.4830 0.0000 C.2 1 <1> 0.0000 11 C 5.5320 -0.4830 0.0000 C.2 1 <1> 0.0000 12 C 6.4260 0.0520 0.0000 C.2 1 <1> 0.0000 13 C 7.3320 -0.4620 0.0000 C.2 1 <1> 0.0000 14 C 7.3320 -1.5040 0.0000 C.2 1 <1> 0.0000 15 C 6.4260 -2.0170 0.0000 C.2 1 <1> 0.0000 16 O 6.4140 -3.0170 0.0000 O.2 1 <1> 0.0000 17 BR 8.1960 -2.0070 0.0000 Br 1 <1> 0.0000 18 C 3.8000 1.5170 0.0000 C.2 1 <1> 0.0000 19 C 3.8000 2.5170 0.0000 C.2 1 <1> 0.0000 20 C 2.9340 3.0170 0.0000 C.3 1 <1> 0.0000 21 C 4.6660 3.0170 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 18 1 3 2 3 1 4 2 11 1 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 1 12 9 10 2 13 10 11 1 14 10 15 1 15 11 12 2 16 12 13 1 17 13 14 2 18 14 15 1 19 14 17 1 20 15 16 2 21 18 19 2 22 19 20 1 23 19 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2-furyl acetate 9 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8090 -0.0850 0.0000 O.3 1 <1> 0.0000 2 C 2.0000 0.5030 0.0000 C.2 1 <1> 0.0000 3 C 2.3090 1.4540 0.0000 C.2 1 <1> 0.0000 4 C 3.3090 1.4540 0.0000 C.2 1 <1> 0.0000 5 C 3.6180 0.5030 0.0000 C.2 1 <1> 0.0000 6 O 4.5690 0.1940 0.0000 O.3 1 <1> 0.0000 7 C 4.7770 -0.7840 0.0000 C.2 1 <1> 0.0000 8 C 5.7280 -1.0940 0.0000 C.3 1 <1> 0.0000 9 O 4.0340 -1.4540 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 3 4 1 5 4 5 2 6 5 6 1 7 6 7 1 8 7 8 1 9 7 9 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE PI 200 19 21 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7320 0.2360 0.0000 O.3 1 <1> 0.0000 2 C 3.7320 -0.8050 0.0000 C.3 1 <1> 0.0000 3 C 2.8680 -1.3090 0.0000 C.3 1 <1> 0.0000 4 C 2.0000 -0.8120 0.0000 C.3 1 <1> 0.0000 5 C 4.6380 -1.3190 0.0000 C.3 1 <1> 0.0000 6 C 5.5320 -0.7850 0.0000 C.3 1 <1> 0.0000 7 C 6.3980 -1.2850 0.0000 C.2 1 <1> 0.0000 8 C 6.3980 -2.2850 0.0000 C.3 1 <1> 0.0000 9 C 7.2640 -0.7850 0.0000 C.2 1 <1> 0.0000 10 C 7.2640 0.2150 0.0000 C.3 1 <1> 0.0000 11 C 8.1740 0.7220 0.0000 C.3 1 <1> 0.0000 12 C 8.1820 1.7640 0.0000 C.3 1 <1> 0.0000 13 C 7.2800 2.2850 0.0000 C.3 1 <1> 0.0000 14 C 6.3820 1.7570 0.0000 C.3 1 <1> 0.0000 15 C 6.3980 0.7150 0.0000 C.3 1 <1> 0.0000 16 C 5.5320 0.2150 0.0000 C.3 1 <1> 0.0000 17 C 5.5320 1.2150 0.0000 C.3 1 <1> 0.0000 18 C 4.6380 0.7500 0.0000 C.2 1 <1> 0.0000 19 O 4.6500 1.7500 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 18 1 3 2 3 1 4 2 5 1 5 3 4 1 6 5 6 1 7 6 7 1 8 6 16 1 9 7 8 1 10 7 9 2 11 9 10 1 12 10 11 1 13 10 15 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 18 15 16 1 19 16 17 1 20 16 18 1 21 18 19 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE androstenedione 21 24 1 0 0 SMALL NO_CHARGES @ATOM 1 O 8.6500 2.1770 0.0000 O.2 1 <1> 0.0000 2 C 8.3390 1.2260 0.0000 C.2 1 <1> 0.0000 3 C 8.9230 0.4220 0.0000 C.3 1 <1> 0.0000 4 C 8.3390 -0.3830 0.0000 C.3 1 <1> 0.0000 5 C 7.3930 -0.0780 0.0000 C.3 1 <1> 0.0000 6 C 6.5270 -0.5780 0.0000 C.3 1 <1> 0.0000 7 C 6.5430 -1.6200 0.0000 C.3 1 <1> 0.0000 8 C 5.6450 -2.1480 0.0000 C.3 1 <1> 0.0000 9 C 4.7430 -1.6270 0.0000 C.2 1 <1> 0.0000 10 C 3.8080 -2.1770 0.0000 C.2 1 <1> 0.0000 11 C 2.8680 -1.6340 0.0000 C.2 1 <1> 0.0000 12 C 2.8760 -0.5490 0.0000 C.3 1 <1> 0.0000 13 C 3.8240 -0.0210 0.0000 C.3 1 <1> 0.0000 14 O 2.0000 -2.1310 0.0000 O.2 1 <1> 0.0000 15 C 4.7510 -0.5850 0.0000 C.3 1 <1> 0.0000 16 C 4.7590 0.4150 0.0000 C.3 1 <1> 0.0000 17 C 5.6610 -0.0780 0.0000 C.3 1 <1> 0.0000 18 C 5.6610 0.9220 0.0000 C.3 1 <1> 0.0000 19 C 6.5270 1.4220 0.0000 C.3 1 <1> 0.0000 20 C 7.3930 0.9220 0.0000 C.3 1 <1> 0.0000 21 C 7.3930 1.9220 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 20 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 20 1 8 6 7 1 9 6 17 1 10 7 8 1 11 8 9 1 12 9 10 2 13 9 15 1 14 10 11 1 15 11 12 1 16 11 14 2 17 12 13 1 18 13 15 1 19 15 16 1 20 15 17 1 21 17 18 1 22 18 19 1 23 19 20 1 24 20 21 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE FLAVANONE 17 19 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 0.7500 0.0000 O.3 1 <1> 0.0000 2 C 6.3300 0.2500 0.0000 C.ar 1 <1> 0.0000 3 C 7.2240 0.7850 0.0000 C.ar 1 <1> 0.0000 4 C 8.1300 0.2710 0.0000 C.ar 1 <1> 0.0000 5 C 8.1300 -0.7710 0.0000 C.ar 1 <1> 0.0000 6 C 7.2240 -1.2850 0.0000 C.ar 1 <1> 0.0000 7 C 6.3300 -0.7500 0.0000 C.ar 1 <1> 0.0000 8 C 5.4640 -1.2500 0.0000 C.2 1 <1> 0.0000 9 C 4.5980 -0.7500 0.0000 C.3 1 <1> 0.0000 10 O 5.4640 -2.2500 0.0000 O.2 1 <1> 0.0000 11 C 4.5980 0.2500 0.0000 C.3 1 <1> 0.0000 12 C 3.7320 0.7500 0.0000 C.ar 1 <1> 0.0000 13 C 2.8660 0.2500 0.0000 C.ar 1 <1> 0.0000 14 C 2.0000 0.7500 0.0000 C.ar 1 <1> 0.0000 15 C 2.0000 1.7500 0.0000 C.ar 1 <1> 0.0000 16 C 2.8660 2.2500 0.0000 C.ar 1 <1> 0.0000 17 C 3.7320 1.7500 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 11 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 8 9 1 11 8 10 2 12 9 11 1 13 11 12 1 14 12 13 ar 15 12 17 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 3-PHENOXYBENZALDEHYDE 15 16 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.2690 1.0000 0.0000 O.3 1 <1> 0.0000 2 C 5.1350 1.5000 0.0000 C.ar 1 <1> 0.0000 3 C 5.1350 2.5000 0.0000 C.ar 1 <1> 0.0000 4 C 6.0010 3.0000 0.0000 C.ar 1 <1> 0.0000 5 C 6.8670 2.5000 0.0000 C.ar 1 <1> 0.0000 6 C 6.8670 1.5000 0.0000 C.ar 1 <1> 0.0000 7 C 6.0010 1.0000 0.0000 C.ar 1 <1> 0.0000 8 C 4.2690 0.0000 0.0000 C.ar 1 <1> 0.0000 9 C 5.1350 -0.5000 0.0000 C.ar 1 <1> 0.0000 10 C 5.1350 -1.5000 0.0000 C.ar 1 <1> 0.0000 11 C 4.2690 -2.0000 0.0000 C.ar 1 <1> 0.0000 12 C 3.4030 -1.5000 0.0000 C.ar 1 <1> 0.0000 13 C 2.5370 -2.0000 0.0000 C.2 1 <1> 0.0000 14 O 2.5370 -3.0000 0.0000 O.2 1 <1> 0.0000 15 C 3.4030 -0.5000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 8 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 ar 10 8 15 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 1 15 12 15 ar 16 13 14 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE PHENAZINE 14 16 1 0 0 SMALL NO_CHARGES @ATOM 1 N 4.6660 1.0000 0.0000 N.ar 1 <1> 0.0000 2 C 3.8000 0.5000 0.0000 C.ar 1 <1> 0.0000 3 C 2.9060 1.0350 0.0000 C.ar 1 <1> 0.0000 4 C 2.0000 0.5210 0.0000 C.ar 1 <1> 0.0000 5 C 2.0000 -0.5210 0.0000 C.ar 1 <1> 0.0000 6 C 2.9060 -1.0350 0.0000 C.ar 1 <1> 0.0000 7 C 3.8000 -0.5000 0.0000 C.ar 1 <1> 0.0000 8 N 4.6660 -1.0000 0.0000 N.ar 1 <1> 0.0000 9 C 5.5320 -0.5000 0.0000 C.ar 1 <1> 0.0000 10 C 6.4260 -1.0350 0.0000 C.ar 1 <1> 0.0000 11 C 7.3320 -0.5210 0.0000 C.ar 1 <1> 0.0000 12 C 7.3320 0.5210 0.0000 C.ar 1 <1> 0.0000 13 C 6.4260 1.0350 0.0000 C.ar 1 <1> 0.0000 14 C 5.5320 0.5000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 ar 2 1 14 ar 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 14 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE ANTHRAQUINONE 16 18 1 0 0 SMALL NO_CHARGES @ATOM 1 O 4.6660 2.0000 0.0000 O.2 1 <1> 0.0000 2 C 4.6660 1.0000 0.0000 C.2 1 <1> 0.0000 3 C 3.8000 0.5000 0.0000 C.ar 1 <1> 0.0000 4 C 2.9060 1.0350 0.0000 C.ar 1 <1> 0.0000 5 C 2.0000 0.5210 0.0000 C.ar 1 <1> 0.0000 6 C 2.0000 -0.5210 0.0000 C.ar 1 <1> 0.0000 7 C 2.9060 -1.0350 0.0000 C.ar 1 <1> 0.0000 8 C 3.8000 -0.5000 0.0000 C.ar 1 <1> 0.0000 9 C 4.6660 -1.0000 0.0000 C.2 1 <1> 0.0000 10 C 5.5320 -0.5000 0.0000 C.ar 1 <1> 0.0000 11 C 6.4260 -1.0350 0.0000 C.ar 1 <1> 0.0000 12 C 7.3320 -0.5210 0.0000 C.ar 1 <1> 0.0000 13 C 7.3320 0.5210 0.0000 C.ar 1 <1> 0.0000 14 C 6.4260 1.0350 0.0000 C.ar 1 <1> 0.0000 15 O 4.6660 -2.0000 0.0000 O.2 1 <1> 0.0000 16 C 5.5320 0.5000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 16 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 1 11 9 10 1 12 9 15 2 13 10 11 ar 14 10 16 ar 15 11 12 ar 16 12 13 ar 17 13 14 ar 18 14 16 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 4-Methoxybenzaldehyde 10 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 -2.0000 0.0000 O.3 1 <1> 0.0000 2 O 3.7320 2.5000 0.0000 O.2 1 <1> 0.0000 3 C 2.8660 -1.0000 0.0000 C.ar 1 <1> 0.0000 4 C 2.8660 1.0000 0.0000 C.ar 1 <1> 0.0000 5 C 3.7320 -0.5000 0.0000 C.ar 1 <1> 0.0000 6 C 2.0000 -0.5000 0.0000 C.ar 1 <1> 0.0000 7 C 3.7320 0.5000 0.0000 C.ar 1 <1> 0.0000 8 C 2.0000 0.5000 0.0000 C.ar 1 <1> 0.0000 9 C 2.8660 2.0000 0.0000 C.2 1 <1> 0.0000 10 C 2.0000 -2.5000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 3 1 2 1 10 1 3 2 9 2 4 3 5 ar 5 3 6 ar 6 4 7 ar 7 4 8 ar 8 4 9 1 9 5 7 ar 10 6 8 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE o-Anisaldehyde 10 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8660 0.2500 0.0000 O.3 1 <1> 0.0000 2 O 5.4640 1.7500 0.0000 O.2 1 <1> 0.0000 3 C 3.7320 -0.2500 0.0000 C.ar 1 <1> 0.0000 4 C 4.5980 0.2500 0.0000 C.ar 1 <1> 0.0000 5 C 3.7320 -1.2500 0.0000 C.ar 1 <1> 0.0000 6 C 5.4640 -0.2500 0.0000 C.ar 1 <1> 0.0000 7 C 4.5980 -1.7500 0.0000 C.ar 1 <1> 0.0000 8 C 5.4640 -1.2500 0.0000 C.ar 1 <1> 0.0000 9 C 4.5980 1.2500 0.0000 C.2 1 <1> 0.0000 10 C 2.0000 -0.2500 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 3 1 2 1 10 1 3 2 9 2 4 3 4 ar 5 3 5 ar 6 4 6 ar 7 4 9 1 8 5 7 ar 9 6 8 ar 10 7 8 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 3-Methoxybenzaldehyde 10 10 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.0000 -1.2500 0.0000 O.3 1 <1> 0.0000 2 O 4.5980 2.2500 0.0000 O.2 1 <1> 0.0000 3 C 2.8660 -0.7500 0.0000 C.ar 1 <1> 0.0000 4 C 3.7320 0.7500 0.0000 C.ar 1 <1> 0.0000 5 C 2.8660 0.2500 0.0000 C.ar 1 <1> 0.0000 6 C 3.7320 -1.2500 0.0000 C.ar 1 <1> 0.0000 7 C 4.5980 0.2500 0.0000 C.ar 1 <1> 0.0000 8 C 4.5980 -0.7500 0.0000 C.ar 1 <1> 0.0000 9 C 3.7320 1.7500 0.0000 C.2 1 <1> 0.0000 10 C 2.0000 -2.2500 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 3 1 2 1 10 1 3 2 9 2 4 3 5 ar 5 3 6 ar 6 4 5 ar 7 4 7 ar 8 4 9 1 9 6 8 ar 10 7 8 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2,3-DIMETHYLPYRAZINE 8 8 1 0 0 SMALL NO_CHARGES @ATOM 1 N 3.7320 -1.0000 0.0000 N.ar 1 <1> 0.0000 2 N 3.7320 1.0000 0.0000 N.ar 1 <1> 0.0000 3 C 2.8660 -0.5000 0.0000 C.ar 1 <1> 0.0000 4 C 2.8660 0.5000 0.0000 C.ar 1 <1> 0.0000 5 C 2.0000 -1.0000 0.0000 C.3 1 <1> 0.0000 6 C 2.0000 1.0000 0.0000 C.3 1 <1> 0.0000 7 C 4.5980 -0.5000 0.0000 C.ar 1 <1> 0.0000 8 C 4.5980 0.5000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 3 ar 2 1 7 ar 3 2 4 ar 4 2 8 ar 5 3 4 ar 6 3 5 1 7 4 6 1 8 7 8 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Abikoviromycin 12 14 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.5710 -0.3480 0.0000 O.3 1 <1> 0.0000 2 C 2.5710 0.6530 0.0000 C.3 1 <1> 0.0000 3 C 2.5710 1.6530 0.0000 C.3 1 <1> 0.0000 4 C 3.4370 2.1530 0.0000 C.3 1 <1> 0.0000 5 N 4.3030 1.6530 0.0000 N.2 1 <1> 0.0000 6 C 4.3030 0.6530 0.0000 C.2 1 <1> 0.0000 7 C 5.0400 -0.0140 0.0000 C.2 1 <1> 0.0000 8 C 4.6350 -0.9220 0.0000 C.2 1 <1> 0.0000 9 C 3.6460 -0.8190 0.0000 C.2 1 <1> 0.0000 10 C 2.9780 -1.5630 0.0000 C.2 1 <1> 0.0000 11 C 2.0000 -1.3570 0.0000 C.3 1 <1> 0.0000 12 C 3.4370 0.1530 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 2 12 1 5 3 4 1 6 4 5 1 7 5 6 2 8 6 7 1 9 6 12 1 10 7 8 2 11 8 9 1 12 9 10 2 13 9 12 1 14 10 11 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Picolinaldehyde 8 8 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.0000 -0.1900 0.0000 O.2 1 <1> 0.0000 2 C 2.8660 -0.6900 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 -0.1900 0.0000 C.ar 1 <1> 0.0000 4 C 3.7320 0.8100 0.0000 C.ar 1 <1> 0.0000 5 C 4.5980 1.3100 0.0000 C.ar 1 <1> 0.0000 6 C 5.4640 0.8100 0.0000 C.ar 1 <1> 0.0000 7 C 5.4640 -0.1900 0.0000 C.ar 1 <1> 0.0000 8 N 4.5980 -0.6900 0.0000 N.ar 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE gamma-Butyrolactone 6 6 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8090 -0.7690 0.0000 O.3 1 <1> 0.0000 2 C 3.6180 -0.1820 0.0000 C.2 1 <1> 0.0000 3 C 3.3090 0.7690 0.0000 C.3 1 <1> 0.0000 4 C 2.3090 0.7690 0.0000 C.3 1 <1> 0.0000 5 O 4.5690 -0.4910 0.0000 O.2 1 <1> 0.0000 6 C 2.0000 -0.1820 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 5 2 5 3 4 1 6 4 6 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 2(5H)-Furanone 6 6 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.8090 -0.7690 0.0000 O.3 1 <1> 0.0000 2 C 3.6180 -0.1820 0.0000 C.2 1 <1> 0.0000 3 C 3.3090 0.7690 0.0000 C.2 1 <1> 0.0000 4 C 2.3090 0.7690 0.0000 C.2 1 <1> 0.0000 5 O 4.5690 -0.4910 0.0000 O.2 1 <1> 0.0000 6 C 2.0000 -0.1820 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 5 2 5 3 4 2 6 4 6 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE FLAVONE 17 19 1 0 0 SMALL NO_CHARGES @ATOM 1 O 5.4640 0.7500 0.0000 O.3 1 <1> 0.0000 2 C 6.3300 0.2500 0.0000 C.ar 1 <1> 0.0000 3 C 7.2240 0.7850 0.0000 C.ar 1 <1> 0.0000 4 C 8.1300 0.2710 0.0000 C.ar 1 <1> 0.0000 5 C 8.1300 -0.7710 0.0000 C.ar 1 <1> 0.0000 6 C 7.2240 -1.2850 0.0000 C.ar 1 <1> 0.0000 7 C 6.3300 -0.7500 0.0000 C.ar 1 <1> 0.0000 8 C 5.4640 -1.2500 0.0000 C.2 1 <1> 0.0000 9 C 4.5980 -0.7500 0.0000 C.2 1 <1> 0.0000 10 O 5.4640 -2.2500 0.0000 O.2 1 <1> 0.0000 11 C 4.5980 0.2500 0.0000 C.2 1 <1> 0.0000 12 C 3.7320 0.7500 0.0000 C.ar 1 <1> 0.0000 13 C 2.8660 0.2500 0.0000 C.ar 1 <1> 0.0000 14 C 2.0000 0.7500 0.0000 C.ar 1 <1> 0.0000 15 C 2.0000 1.7500 0.0000 C.ar 1 <1> 0.0000 16 C 2.8660 2.2500 0.0000 C.ar 1 <1> 0.0000 17 C 3.7320 1.7500 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 1 2 1 11 1 3 2 3 ar 4 2 7 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 1 10 8 9 1 11 8 10 2 12 9 11 2 13 11 12 1 14 12 13 ar 15 12 17 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Isocoumarin 11 12 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.0000 -0.0170 0.0000 O.3 1 <1> 0.0000 2 C 2.0000 0.9830 0.0000 C.2 1 <1> 0.0000 3 C 2.8660 1.4830 0.0000 C.2 1 <1> 0.0000 4 C 3.7320 0.9830 0.0000 C.ar 1 <1> 0.0000 5 C 4.6260 1.5170 0.0000 C.ar 1 <1> 0.0000 6 C 5.5320 1.0040 0.0000 C.ar 1 <1> 0.0000 7 C 5.5320 -0.0380 0.0000 C.ar 1 <1> 0.0000 8 C 4.6260 -0.5520 0.0000 C.ar 1 <1> 0.0000 9 C 3.7320 -0.0170 0.0000 C.ar 1 <1> 0.0000 10 C 2.8660 -0.5170 0.0000 C.2 1 <1> 0.0000 11 O 2.8660 -1.5170 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 10 1 3 2 3 2 4 3 4 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 1 12 10 11 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE dieldrin 19 23 1 0 0 SMALL NO_CHARGES @ATOM 1 CL 5.8560 1.7550 0.0000 Cl 1 <1> 0.0000 2 C 5.5450 0.8050 0.0000 C.3 1 <1> 0.0000 3 C 6.4880 0.4960 0.0000 C.2 1 <1> 0.0000 4 C 6.4880 -0.4960 0.0000 C.2 1 <1> 0.0000 5 C 5.5450 -0.8050 0.0000 C.3 1 <1> 0.0000 6 C 4.5990 -0.5000 0.0000 C.3 1 <1> 0.0000 7 C 3.7330 -1.0000 0.0000 C.3 1 <1> 0.0000 8 C 2.7450 1.1470 0.0000 C.3 1 <1> 0.0000 9 C 3.7330 1.0000 0.0000 C.3 1 <1> 0.0000 10 C 2.8660 0.5000 0.0000 C.3 1 <1> 0.0000 11 O 2.0000 0.0000 0.0000 O.3 1 <1> 0.0000 12 C 2.8660 -0.5000 0.0000 C.3 1 <1> 0.0000 13 CL 5.8560 -1.7550 0.0000 Cl 1 <1> 0.0000 14 CL 7.2980 -1.0830 0.0000 Cl 1 <1> 0.0000 15 CL 7.2980 1.0830 0.0000 Cl 1 <1> 0.0000 16 C 6.1280 0.0000 0.0000 C.3 1 <1> 0.0000 17 CL 7.0900 0.2760 0.0000 Cl 1 <1> 0.0000 18 CL 7.0900 -0.2760 0.0000 Cl 1 <1> 0.0000 19 C 4.5990 0.5000 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 16 1 4 2 19 1 5 3 4 2 6 3 15 1 7 4 5 1 8 4 14 1 9 5 6 1 10 5 13 1 11 5 16 1 12 6 7 1 13 6 19 1 14 7 8 1 15 7 12 1 16 8 9 1 17 9 10 1 18 9 19 1 19 10 11 1 20 10 12 1 21 11 12 1 22 16 17 1 23 16 18 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE albaflavenone 16 18 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.0000 -0.9090 0.0000 O.2 1 <1> 0.0000 2 C 2.9910 -1.0420 0.0000 C.2 1 <1> 0.0000 3 C 3.4630 -1.9170 0.0000 C.3 1 <1> 0.0000 4 C 4.4410 -1.7400 0.0000 C.3 1 <1> 0.0000 5 C 5.1630 -2.4320 0.0000 C.3 1 <1> 0.0000 6 C 4.5770 -0.7550 0.0000 C.3 1 <1> 0.0000 7 C 5.4780 -0.3220 0.0000 C.3 1 <1> 0.0000 8 C 5.7010 0.6530 0.0000 C.3 1 <1> 0.0000 9 C 5.0770 1.4350 0.0000 C.3 1 <1> 0.0000 10 C 4.0770 1.4350 0.0000 C.3 1 <1> 0.0000 11 C 4.1520 2.4320 0.0000 C.3 1 <1> 0.0000 12 C 3.2510 1.9990 0.0000 C.3 1 <1> 0.0000 13 C 3.4540 0.6530 0.0000 C.2 1 <1> 0.0000 14 C 2.4790 0.8760 0.0000 C.3 1 <1> 0.0000 15 C 4.4700 0.4210 0.0000 C.3 1 <1> 0.0000 16 C 3.6760 -0.3220 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 16 1 4 3 4 1 5 4 5 1 6 4 6 1 7 6 7 1 8 6 15 1 9 6 16 1 10 7 8 1 11 8 9 1 12 9 10 1 13 9 15 1 14 10 11 1 15 10 12 1 16 10 13 1 17 13 14 1 18 13 16 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE BENZOPHENONE 14 15 1 0 0 SMALL NO_CHARGES @ATOM 1 O 2.0000 1.0000 0.0000 O.2 1 <1> 0.0000 2 C 2.8660 0.5000 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 1.0000 0.0000 C.ar 1 <1> 0.0000 4 C 3.7320 2.0000 0.0000 C.ar 1 <1> 0.0000 5 C 4.5980 2.5000 0.0000 C.ar 1 <1> 0.0000 6 C 5.4640 2.0000 0.0000 C.ar 1 <1> 0.0000 7 C 5.4640 1.0000 0.0000 C.ar 1 <1> 0.0000 8 C 4.5980 0.5000 0.0000 C.ar 1 <1> 0.0000 9 C 2.8660 -0.5000 0.0000 C.ar 1 <1> 0.0000 10 C 3.7320 -1.0000 0.0000 C.ar 1 <1> 0.0000 11 C 3.7320 -2.0000 0.0000 C.ar 1 <1> 0.0000 12 C 2.8660 -2.5000 0.0000 C.ar 1 <1> 0.0000 13 C 2.0000 -2.0000 0.0000 C.ar 1 <1> 0.0000 14 C 2.0000 -1.0000 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 9 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 9 10 ar 11 9 14 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE C10162 13 13 1 0 0 SMALL NO_CHARGES @ATOM 1 N 8.9280 -0.6900 0.0000 N.2 1 <1> 0.0000 2 C 8.0620 -0.1900 0.0000 C.2 1 <1> 0.0000 3 C 7.1960 -0.6900 0.0000 C.2 1 <1> 0.0000 4 C 6.3300 -0.1900 0.0000 C.2 1 <1> 0.0000 5 C 5.4640 -0.6900 0.0000 C.2 1 <1> 0.0000 6 C 4.5980 -0.1900 0.0000 C.2 1 <1> 0.0000 7 C 3.7320 -0.6900 0.0000 C.2 1 <1> 0.0000 8 C 2.8660 -0.1900 0.0000 C.2 1 <1> 0.0000 9 C 2.0000 -0.6900 0.0000 C.3 1 <1> 0.0000 10 C 8.0620 0.8100 0.0000 C.3 1 <1> 0.0000 11 C 8.9280 1.3100 0.0000 C.3 1 <1> 0.0000 12 C 9.7940 0.8100 0.0000 C.3 1 <1> 0.0000 13 C 9.7940 -0.1900 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 1 13 1 3 2 3 1 4 2 10 1 5 3 4 2 6 4 5 1 7 5 6 2 8 6 7 1 9 7 8 2 10 8 9 1 11 10 11 1 12 11 12 1 13 12 13 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 3-Octanone 9 8 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7320 -0.7500 0.0000 O.2 1 <1> 0.0000 2 C 5.4640 0.2500 0.0000 C.3 1 <1> 0.0000 3 C 6.3300 0.7500 0.0000 C.3 1 <1> 0.0000 4 C 4.5980 0.7500 0.0000 C.3 1 <1> 0.0000 5 C 7.1960 0.2500 0.0000 C.3 1 <1> 0.0000 6 C 3.7320 0.2500 0.0000 C.2 1 <1> 0.0000 7 C 2.8660 0.7500 0.0000 C.3 1 <1> 0.0000 8 C 8.0620 0.7500 0.0000 C.3 1 <1> 0.0000 9 C 2.0000 0.2500 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 6 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 8 1 7 6 7 1 8 7 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Methylenomycin B 9 9 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7600 1.6740 0.0000 O.2 1 <1> 0.0000 2 C 3.7600 0.6740 0.0000 C.2 1 <1> 0.0000 3 C 4.5690 0.0860 0.0000 C.2 1 <1> 0.0000 4 C 5.5200 0.3950 0.0000 C.2 1 <1> 0.0000 5 C 4.2600 -0.8650 0.0000 C.3 1 <1> 0.0000 6 C 3.2600 -0.8650 0.0000 C.2 1 <1> 0.0000 7 C 2.6720 -1.6740 0.0000 C.3 1 <1> 0.0000 8 C 2.9510 0.0860 0.0000 C.2 1 <1> 0.0000 9 C 2.0000 0.3950 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 8 1 4 3 4 2 5 3 5 1 6 5 6 1 7 6 7 1 8 6 8 2 9 8 9 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE benzaldehyde 8 8 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7320 1.7500 0.0000 O.2 1 <1> 0.0000 2 C 2.8660 1.2500 0.0000 C.2 1 <1> 0.0000 3 C 2.8660 0.2500 0.0000 C.ar 1 <1> 0.0000 4 C 3.7320 -0.2500 0.0000 C.ar 1 <1> 0.0000 5 C 3.7320 -1.2500 0.0000 C.ar 1 <1> 0.0000 6 C 2.8660 -1.7500 0.0000 C.ar 1 <1> 0.0000 7 C 2.0000 -1.2500 0.0000 C.ar 1 <1> 0.0000 8 C 2.0000 -0.2500 0.0000 C.ar 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 3 4 ar 4 3 8 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE acetone 4 3 1 0 0 SMALL NO_CHARGES @ATOM 1 O 3.7320 0.7500 0.0000 O.2 1 <1> 0.0000 2 C 2.8660 0.2500 0.0000 C.2 1 <1> 0.0000 3 C 2.8660 -0.7500 0.0000 C.3 1 <1> 0.0000 4 C 2.0000 0.7500 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Fluoroacetaldehyde 4 3 1 0 0 SMALL NO_CHARGES @ATOM 1 F 4.5980 0.0600 0.0000 F 1 <1> 0.0000 2 C 3.7320 0.5600 0.0000 C.3 1 <1> 0.0000 3 C 2.8660 0.0600 0.0000 C.2 1 <1> 0.0000 4 O 2.0000 0.5600 0.0000 O.2 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Chromium (III) ion 1 0 1 0 0 SMALL NO_CHARGES @ATOM 1 CR 2.0000 0.0000 0.0000 Cr 1 <1> 0.0000 @BOND @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Sesquiphellandrene 15 15 1 0 0 SMALL NO_CHARGES @ATOM 1 C 2.8660 -0.7500 0.0000 C.3 1 <1> 0.0000 2 C 3.7320 -1.2500 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 -2.2500 0.0000 C.2 1 <1> 0.0000 4 C 2.8660 -2.7500 0.0000 C.2 1 <1> 0.0000 5 C 2.8660 -3.7500 0.0000 C.2 1 <1> 0.0000 6 C 2.0000 -2.2500 0.0000 C.3 1 <1> 0.0000 7 C 2.0000 -1.2500 0.0000 C.3 1 <1> 0.0000 8 C 2.8660 0.2500 0.0000 C.3 1 <1> 0.0000 9 C 2.0000 0.7500 0.0000 C.3 1 <1> 0.0000 10 C 3.7320 0.7500 0.0000 C.3 1 <1> 0.0000 11 C 3.7320 1.7500 0.0000 C.3 1 <1> 0.0000 12 C 4.5980 2.2500 0.0000 C.2 1 <1> 0.0000 13 C 4.5980 3.2500 0.0000 C.2 1 <1> 0.0000 14 C 3.7320 3.7500 0.0000 C.3 1 <1> 0.0000 15 C 5.4640 3.7500 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 6 1 8 6 7 1 9 8 9 1 10 8 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 13 14 1 15 13 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE (-)-Germacrene D 15 15 1 0 0 SMALL NO_CHARGES @ATOM 1 C 5.4640 0.7500 0.0000 C.3 1 <1> 0.0000 2 C 4.5980 0.2500 0.0000 C.2 1 <1> 0.0000 3 C 3.7320 0.7500 0.0000 C.2 1 <1> 0.0000 4 C 2.8660 0.2500 0.0000 C.2 1 <1> 0.0000 5 C 2.0000 0.7500 0.0000 C.2 1 <1> 0.0000 6 C 2.8660 -0.7500 0.0000 C.3 1 <1> 0.0000 7 C 3.7320 -1.2500 0.0000 C.3 1 <1> 0.0000 8 C 4.5980 -0.7500 0.0000 C.2 1 <1> 0.0000 9 C 5.4640 -1.2500 0.0000 C.2 1 <1> 0.0000 10 C 5.4640 -2.2500 0.0000 C.3 1 <1> 0.0000 11 C 6.3300 -0.7500 0.0000 C.3 1 <1> 0.0000 12 C 6.3300 0.2500 0.0000 C.3 1 <1> 0.0000 13 C 5.4640 1.7500 0.0000 C.3 1 <1> 0.0000 14 C 4.5980 2.2500 0.0000 C.3 1 <1> 0.0000 15 C 6.3300 2.2500 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 6 1 8 6 7 1 9 7 8 1 10 8 9 2 11 9 10 1 12 9 11 1 13 11 12 1 14 13 14 1 15 13 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE sesquisabinene 15 16 1 0 0 SMALL NO_CHARGES @ATOM 1 C 3.5390 -1.1200 0.0000 C.3 1 <1> 0.0000 2 C 3.5390 -0.1200 0.0000 C.3 1 <1> 0.0000 3 C 2.6730 0.3800 0.0000 C.3 1 <1> 0.0000 4 C 4.4050 0.3800 0.0000 C.3 1 <1> 0.0000 5 C 4.4050 1.3800 0.0000 C.3 1 <1> 0.0000 6 C 5.2710 1.8800 0.0000 C.2 1 <1> 0.0000 7 C 5.2710 2.8800 0.0000 C.2 1 <1> 0.0000 8 C 4.4050 3.3800 0.0000 C.3 1 <1> 0.0000 9 C 6.1370 3.3800 0.0000 C.3 1 <1> 0.0000 10 C 2.5880 -0.8110 0.0000 C.3 1 <1> 0.0000 11 C 2.0000 -1.6200 0.0000 C.3 1 <1> 0.0000 12 C 2.5880 -2.4290 0.0000 C.2 1 <1> 0.0000 13 C 2.2790 -3.3800 0.0000 C.2 1 <1> 0.0000 14 C 4.4050 -1.6200 0.0000 C.3 1 <1> 0.0000 15 C 3.5390 -2.1200 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 10 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 4 5 1 8 5 6 1 9 6 7 2 10 7 8 1 11 7 9 1 12 10 11 1 13 11 12 1 14 12 13 2 15 12 15 1 16 14 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Amorpha-4,11-diene 15 16 1 0 0 SMALL NO_CHARGES @ATOM 1 C 3.7320 0.7500 0.0000 C.3 1 <1> 0.0000 2 C 4.6260 1.2850 0.0000 C.3 1 <1> 0.0000 3 C 5.5320 0.7710 0.0000 C.3 1 <1> 0.0000 4 C 5.5320 -0.2710 0.0000 C.2 1 <1> 0.0000 5 C 6.3960 -0.7740 0.0000 C.3 1 <1> 0.0000 6 C 4.6260 -0.7850 0.0000 C.2 1 <1> 0.0000 7 C 2.8660 1.2500 0.0000 C.3 1 <1> 0.0000 8 C 2.8660 2.2500 0.0000 C.3 1 <1> 0.0000 9 C 2.0000 0.7500 0.0000 C.3 1 <1> 0.0000 10 C 2.0000 -0.2500 0.0000 C.3 1 <1> 0.0000 11 C 2.8660 -0.7500 0.0000 C.3 1 <1> 0.0000 12 C 2.8660 -1.7500 0.0000 C.2 1 <1> 0.0000 13 C 3.7320 -2.2500 0.0000 C.2 1 <1> 0.0000 14 C 2.0000 -2.2500 0.0000 C.3 1 <1> 0.0000 15 C 3.7320 -0.2500 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 7 1 3 1 15 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 6 2 8 6 15 1 9 7 8 1 10 7 9 1 11 9 10 1 12 10 11 1 13 11 12 1 14 11 15 1 15 12 13 2 16 12 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE (+)-epi-isozizaene 15 17 1 0 0 SMALL NO_CHARGES @ATOM 1 C 4.0980 -0.7550 0.0000 C.3 1 <1> 0.0000 2 C 3.1970 -0.3220 0.0000 C.2 1 <1> 0.0000 3 C 2.5120 -1.0420 0.0000 C.3 1 <1> 0.0000 4 C 2.9840 -1.9170 0.0000 C.3 1 <1> 0.0000 5 C 2.9750 0.6530 0.0000 C.2 1 <1> 0.0000 6 C 2.0000 0.8760 0.0000 C.3 1 <1> 0.0000 7 C 3.5980 1.4350 0.0000 C.3 1 <1> 0.0000 8 C 3.6730 2.4320 0.0000 C.3 1 <1> 0.0000 9 C 2.7720 1.9990 0.0000 C.3 1 <1> 0.0000 10 C 4.5980 1.4350 0.0000 C.3 1 <1> 0.0000 11 C 5.2220 0.6530 0.0000 C.3 1 <1> 0.0000 12 C 4.9990 -0.3220 0.0000 C.3 1 <1> 0.0000 13 C 3.9620 -1.7400 0.0000 C.3 1 <1> 0.0000 14 C 4.6840 -2.4320 0.0000 C.3 1 <1> 0.0000 15 C 3.9920 0.4210 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 15 1 5 2 3 1 6 2 5 2 7 3 4 1 8 4 13 1 9 5 6 1 10 5 7 1 11 7 8 1 12 7 9 1 13 7 10 1 14 10 11 1 15 10 15 1 16 11 12 1 17 13 14 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE epi-isozizaene 3d 15 17 1 0 0 SMALL NO_CHARGES @ATOM 1 C 1.6540 0.7760 0.0000 C.3 1 <1> 0.0000 2 C 1.8610 -0.1960 0.0000 C.3 1 <1> 0.0000 3 C 2.4630 -1.0240 0.0000 C.3 1 <1> 0.0000 4 C 1.8610 -1.8520 0.0000 C.3 1 <1> 0.0000 5 C 0.8870 -1.5360 0.0000 C.2 1 <1> 0.0000 6 C 0.0000 -2.0480 0.0000 C.2 1 <1> 0.0000 7 C -0.8870 -1.5360 0.0000 C.3 1 <1> 0.0000 8 C -0.8870 -0.5120 0.0000 C.3 1 <1> 0.0000 9 C -0.3750 0.3750 0.0000 C.3 1 <1> 0.0000 10 C 0.3750 0.3750 0.0000 C.3 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 12 C -1.8800 -1.5360 0.0000 C.3 1 <1> 0.0000 13 C -1.3840 -2.3970 0.0000 C.3 1 <1> 0.0000 14 C 0.0000 -3.0420 0.0000 C.3 1 <1> 0.0000 15 C 0.8870 -0.5120 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 15 1 4 3 4 1 5 4 5 1 6 5 6 2 7 5 15 1 8 6 7 1 9 6 14 1 10 7 8 1 11 7 12 1 12 7 13 1 13 8 9 1 14 8 11 1 15 9 10 1 16 10 15 1 17 11 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE epi-isozizaene 3e 15 17 1 0 0 SMALL NO_CHARGES @ATOM 1 C 1.6540 0.7760 0.0000 C.3 1 <1> 0.0000 2 C 1.8610 -0.1960 0.0000 C.3 1 <1> 0.0000 3 C 2.4630 -1.0240 0.0000 C.3 1 <1> 0.0000 4 C 1.8610 -1.8520 0.0000 C.3 1 <1> 0.0000 5 C 0.8870 -1.5360 0.0000 C.2 1 <1> 0.0000 6 C 0.0000 -2.0480 0.0000 C.2 1 <1> 0.0000 7 C -0.8870 -1.5360 0.0000 C.3 1 <1> 0.0000 8 C -0.8870 -0.5120 0.0000 C.3 1 <1> 0.0000 9 C -0.3750 0.3750 0.0000 C.3 1 <1> 0.0000 10 C 0.3750 0.3750 0.0000 C.3 1 <1> 0.0000 11 C 0.0000 0.0000 0.0000 C.3 1 <1> 0.0000 12 C -1.8800 -1.5360 0.0000 C.3 1 <1> 0.0000 13 C -1.3840 -2.3970 0.0000 C.3 1 <1> 0.0000 14 C 0.0000 -3.0420 0.0000 C.3 1 <1> 0.0000 15 C 0.8870 -0.5120 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 15 1 4 3 4 1 5 4 5 1 6 5 6 2 7 5 15 1 8 6 7 1 9 6 14 1 10 7 8 1 11 7 12 1 12 7 13 1 13 8 9 1 14 8 11 1 15 9 10 1 16 10 15 1 17 11 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Zizaane 15 17 1 0 0 SMALL NO_CHARGES @ATOM 1 C 4.0980 -0.7550 0.0000 C.3 1 <1> 0.0000 2 C 3.1970 -0.3220 0.0000 C.3 1 <1> 0.0000 3 C 4.5980 1.4350 0.0000 C.3 1 <1> 0.0000 4 C 3.9920 0.4210 0.0000 C.3 1 <1> 0.0000 5 C 3.9620 -1.7400 0.0000 C.3 1 <1> 0.0000 6 C 4.9990 -0.3220 0.0000 C.3 1 <1> 0.0000 7 C 3.5980 1.4350 0.0000 C.3 1 <1> 0.0000 8 C 5.2220 0.6530 0.0000 C.3 1 <1> 0.0000 9 C 2.5120 -1.0420 0.0000 C.3 1 <1> 0.0000 10 C 2.9750 0.6530 0.0000 C.2 1 <1> 0.0000 11 C 2.9840 -1.9170 0.0000 C.3 1 <1> 0.0000 12 C 4.6840 -2.4320 0.0000 C.3 1 <1> 0.0000 13 C 2.7720 1.9990 0.0000 C.3 1 <1> 0.0000 14 C 3.6730 2.4320 0.0000 C.3 1 <1> 0.0000 15 C 2.0000 0.8760 0.0000 C.2 1 <1> 0.0000 @BOND 1 1 2 1 2 1 4 1 3 1 5 1 4 1 6 1 5 2 9 1 6 2 10 1 7 3 4 1 8 3 7 1 9 3 8 1 10 5 11 1 11 5 12 1 12 6 8 1 13 7 10 1 14 7 13 1 15 7 14 1 16 9 11 1 17 10 15 2 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE C09630 15 17 1 0 0 SMALL NO_CHARGES @ATOM 1 C 4.0430 -0.7070 0.0000 C.3 1 <1> 0.0000 2 C 4.9440 -0.2730 0.0000 C.3 1 <1> 0.0000 3 C 5.1660 0.7020 0.0000 C.2 1 <1> 0.0000 4 C 4.5430 1.4830 0.0000 C.2 1 <1> 0.0000 5 C 4.9770 2.3840 0.0000 C.3 1 <1> 0.0000 6 C 3.5430 1.4830 0.0000 C.3 1 <1> 0.0000 7 C 2.9200 0.7020 0.0000 C.3 1 <1> 0.0000 8 C 2.0000 0.3080 0.0000 C.3 1 <1> 0.0000 9 C 2.2620 1.4550 0.0000 C.3 1 <1> 0.0000 10 C 3.9070 -1.6920 0.0000 C.3 1 <1> 0.0000 11 C 4.6290 -2.3840 0.0000 C.3 1 <1> 0.0000 12 C 2.9290 -1.8690 0.0000 C.3 1 <1> 0.0000 13 C 2.4570 -0.9940 0.0000 C.3 1 <1> 0.0000 14 C 4.1500 0.4700 0.0000 C.3 1 <1> 0.0000 15 C 3.1420 -0.2730 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 10 1 3 1 14 1 4 1 15 1 5 2 3 1 6 3 4 2 7 4 5 1 8 4 6 1 9 6 7 1 10 6 14 1 11 7 8 1 12 7 9 1 13 7 15 1 14 10 11 1 15 10 12 1 16 12 13 1 17 13 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE Pentalenene 15 17 1 0 0 SMALL NO_CHARGES @ATOM 1 C 4.2550 -0.2020 0.0000 C.3 1 <1> 0.0000 2 C 4.5640 -1.1470 0.0000 C.3 1 <1> 0.0000 3 C 3.9780 -1.9570 0.0000 C.3 1 <1> 0.0000 4 C 5.5580 -1.1460 0.0000 C.3 1 <1> 0.0000 5 C 5.8660 -0.2010 0.0000 C.3 1 <1> 0.0000 6 C 3.9450 -1.1470 0.0000 C.3 1 <1> 0.0000 7 C 2.9510 -1.1460 0.0000 C.3 1 <1> 0.0000 8 C 2.9510 -2.1460 0.0000 C.3 1 <1> 0.0000 9 C 2.0000 -1.4550 0.0000 C.3 1 <1> 0.0000 10 C 2.6430 -0.2010 0.0000 C.3 1 <1> 0.0000 11 C 5.0640 0.3860 0.0000 C.3 1 <1> 0.0000 12 C 4.7550 1.3370 0.0000 C.2 1 <1> 0.0000 13 C 5.3430 2.1460 0.0000 C.3 1 <1> 0.0000 14 C 3.7550 1.3370 0.0000 C.2 1 <1> 0.0000 15 C 3.4460 0.3860 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 11 1 4 1 15 1 5 2 3 1 6 2 4 1 7 4 5 1 8 5 11 1 9 6 7 1 10 7 8 1 11 7 9 1 12 7 10 1 13 10 15 1 14 11 12 1 15 12 13 1 16 12 14 2 17 14 15 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09) @MOLECULE 9,10-Octalin 10 11 1 0 0 SMALL NO_CHARGES @ATOM 1 C 3.7320 0.5000 0.0000 C.2 1 <1> 0.0000 2 C 3.7320 -0.5000 0.0000 C.2 1 <1> 0.0000 3 C 2.8660 1.0000 0.0000 C.3 1 <1> 0.0000 4 C 2.8660 -1.0000 0.0000 C.3 1 <1> 0.0000 5 C 4.6260 1.0350 0.0000 C.3 1 <1> 0.0000 6 C 4.6260 -1.0350 0.0000 C.3 1 <1> 0.0000 7 C 2.0000 0.5000 0.0000 C.3 1 <1> 0.0000 8 C 2.0000 -0.5000 0.0000 C.3 1 <1> 0.0000 9 C 5.5320 -0.5210 0.0000 C.3 1 <1> 0.0000 10 C 5.5320 0.5210 0.0000 C.3 1 <1> 0.0000 @BOND 1 1 2 2 2 1 3 1 3 1 5 1 4 2 4 1 5 2 6 1 6 3 7 1 7 4 8 1 8 5 10 1 9 6 9 1 10 7 8 1 11 9 10 1 @SUBSTRUCTURE 1 <1> 0 RESIDUE 1 * * 1 # MOE 2007.09 (io_trps.svl 2007.09)