@MOLECULE VINA_2644 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.9330 248.9640 260.9390 C.ar 1 LIG1 0.0350 2 C 247.7040 249.2780 262.0610 C.ar 1 LIG1 0.0100 3 C 247.1350 249.9900 263.1120 C.ar 1 LIG1 0.0870 4 C 245.7940 250.3970 263.0330 C.ar 1 LIG1 0.1430 5 C 245.0360 250.0840 261.9120 C.ar 1 LIG1 0.0370 6 C 245.5950 249.3770 260.8730 C.ar 1 LIG1 0.0060 7 C 247.9420 250.3230 264.3020 C.2 1 LIG1 0.2490 8 O 247.7120 249.7790 265.3650 O.2 1 LIG1 -0.2700 9 N 248.9330 251.2310 264.2120 N.am 1 LIG1 -0.3030 10 H 249.1170 251.6670 263.3640 H 1 LIG1 0.1500 11 C 249.7340 251.5620 265.3930 C.3 1 LIG1 0.0690 12 C 251.2060 251.6890 264.9930 C.3 1 LIG1 -0.0380 13 C 251.4380 252.9960 264.2050 C.3 1 LIG1 -0.0210 14 C 252.4750 252.6320 263.1230 C.3 1 LIG1 -0.0250 15 C 252.7830 251.1350 263.3490 C.3 1 LIG1 -0.0770 16 N 251.5800 250.6080 264.0460 N.4 1 LIG1 0.3890 17 H 250.8360 250.4420 263.3870 H 1 LIG1 -0.0800 18 C 251.9100 249.3760 264.7760 C.3 1 LIG1 -0.0770 19 C 251.1800 248.1940 264.1370 C.3 1 LIG1 -0.0250 20 O 245.2380 251.0960 264.0530 O.3 1 LIG1 -0.4710 21 C 244.0860 250.5240 264.6790 C.3 1 LIG1 0.2530 22 C 247.5260 248.2080 259.8280 C.2 1 LIG1 0.1730 23 O 247.7280 248.7510 258.7640 O.2 1 LIG1 -0.2910 24 C 247.8870 246.7570 260.0140 C.3 1 LIG1 0.0690 25 C 246.8560 245.8790 259.3020 C.3 1 LIG1 0.0080 26 C 246.4310 244.7360 260.2270 C.3 1 LIG1 0.0010 @BOND 1 23 22 2 2 25 24 1 3 25 26 1 4 22 24 1 5 22 1 1 6 6 1 ar 7 6 5 ar 8 1 2 ar 9 5 4 ar 10 2 3 ar 11 4 3 ar 12 4 20 1 13 3 7 1 14 14 15 1 15 14 13 1 16 15 16 1 17 10 9 1 18 17 16 1 19 16 18 1 20 16 12 1 21 20 21 1 22 19 18 1 23 13 12 1 24 9 7 am 25 9 11 1 26 7 8 2 27 12 11 1 @MOLECULE VINA_4001 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.4960 249.2560 260.9040 C.2 1 LIG1 0.3540 2 O 245.3870 249.7160 260.7690 O.2 1 LIG1 -0.2460 3 C 246.9000 248.0230 260.1350 C.3 1 LIG1 0.2210 4 C 247.4180 248.4320 258.7550 C.3 1 LIG1 0.0550 5 C 248.0020 247.2870 260.8980 C.3 1 LIG1 0.0550 6 O 245.7690 247.1650 259.9860 O.3 1 LIG1 -0.4720 7 C 245.9050 246.1020 259.1510 C.ar 1 LIG1 0.1390 8 C 245.4410 246.1800 257.8450 C.ar 1 LIG1 0.0380 9 C 245.5850 245.1000 256.9960 C.ar 1 LIG1 0.0150 10 C 246.1800 243.9360 257.4500 C.ar 1 LIG1 0.0580 11 CL 246.3530 242.5790 256.3830 Cl 1 LIG1 -0.0820 12 C 246.6380 243.8540 258.7540 C.ar 1 LIG1 0.0150 13 C 246.5020 244.9340 259.6040 C.ar 1 LIG1 0.0380 14 O 247.3680 249.8440 261.7380 O.3 1 LIG1 -0.4400 15 C 246.9410 250.0310 263.1130 C.3 1 LIG1 0.2540 16 C 248.1480 250.0370 264.0170 C.ar 1 LIG1 0.1020 17 C 248.1460 250.8220 265.1530 C.ar 1 LIG1 0.0180 18 C 249.2600 250.8200 265.9790 C.ar 1 LIG1 0.0030 19 C 250.3380 250.0200 265.6300 C.ar 1 LIG1 0.0170 20 CA 250.2690 249.2640 264.4750 C.ar 1 LIG1 0.0880 21 N 249.1930 249.2910 263.7140 N.ar 1 LIG1 -0.2480 22 C 251.4360 248.3950 264.0830 C.3 1 LIG1 0.1830 23 O 251.9620 247.7520 265.2460 O.3 1 LIG1 -0.3760 24 H 252.9280 247.6940 265.2610 H 1 LIG1 0.2110 @BOND 1 11 10 1 2 9 10 ar 3 9 8 ar 4 10 12 ar 5 8 7 ar 6 12 13 ar 7 4 3 1 8 7 13 ar 9 7 6 1 10 6 3 1 11 3 5 1 12 3 1 1 13 2 1 2 14 1 14 1 15 14 15 1 16 15 16 1 17 21 16 ar 18 21 20 ar 19 16 17 ar 20 22 20 1 21 22 23 1 22 20 19 ar 23 17 18 ar 24 23 24 1 25 19 18 ar @MOLECULE VINA_1178 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 247.1850 249.9900 263.8210 C.ar 1 LIG1 0.1350 2 C 246.5050 250.0360 265.0300 C.ar 1 LIG1 0.0370 3 C 245.1240 250.0680 265.0440 C.ar 1 LIG1 0.0030 4 C 244.4190 250.0550 263.8540 C.ar 1 LIG1 -0.0000 5 C 245.0950 250.0080 262.6480 C.ar 1 LIG1 -0.0010 6 C 246.4740 249.9760 262.6290 C.ar 1 LIG1 0.0160 7 O 248.5430 249.9570 263.8060 O.3 1 LIG1 -0.4780 8 C 249.2210 250.7120 264.8120 C.3 1 LIG1 0.1830 9 C 250.5430 250.0250 265.1610 C.3 1 LIG1 -0.0290 10 N 251.5510 250.3550 264.1440 N.4 1 LIG1 0.3890 11 H 251.0880 250.5970 263.2800 H 1 LIG1 -0.0800 12 C 252.3590 251.4910 264.6050 C.3 1 LIG1 -0.0770 13 C 252.1240 252.6900 263.6850 C.3 1 LIG1 -0.0250 14 C 252.4210 249.1920 263.9240 C.3 1 LIG1 -0.0770 15 C 251.7020 247.9220 264.3820 C.3 1 LIG1 -0.0250 16 C 247.2100 249.9260 261.3160 C.3 1 LIG1 0.0560 17 C 246.9860 248.5850 260.6640 C.ar 1 LIG1 -0.0180 18 C 245.8610 248.3700 259.8940 C.ar 1 LIG1 -0.0040 19 C 245.6560 247.1410 259.2960 C.ar 1 LIG1 -0.0000 20 C 246.5760 246.1240 259.4720 C.ar 1 LIG1 -0.0000 21 C 247.7030 246.3390 260.2430 C.ar 1 LIG1 -0.0000 22 C 247.9110 247.5710 260.8360 C.ar 1 LIG1 -0.0040 @BOND 1 19 20 ar 2 19 18 ar 3 20 21 ar 4 18 17 ar 5 21 22 ar 6 17 22 ar 7 17 16 1 8 16 6 1 9 6 5 ar 10 6 1 ar 11 5 4 ar 12 11 10 1 13 13 12 1 14 7 1 1 15 7 8 1 16 1 2 ar 17 4 3 ar 18 14 10 1 19 14 15 1 20 10 12 1 21 10 9 1 22 8 9 1 23 2 3 ar @MOLECULE VINA_1615 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.7150 249.5580 261.6210 C.ar 1 LIG1 0.1990 2 N 245.9530 249.8560 262.6330 N.ar 1 LIG1 -0.2190 3 C 246.7030 249.9250 263.7640 C.ar 1 LIG1 0.0990 4 C 246.4060 250.2010 265.1010 C.ar 1 LIG1 0.0210 5 C 247.4040 250.2030 266.0330 C.ar 1 LIG1 0.0020 6 C 248.7140 249.9340 265.6670 C.ar 1 LIG1 0.0020 7 C 249.0320 249.6600 264.3530 C.ar 1 LIG1 0.0190 8 C 248.0300 249.6540 263.3930 C.ar 1 LIG1 0.0760 9 N 248.0050 249.4240 262.0310 N.ar 1 LIG1 -0.3310 10 H 248.7670 249.2090 261.4700 H 1 LIG1 0.1680 11 S 246.1580 249.3620 259.9620 S.3 1 LIG1 0.1050 12 O 244.9640 248.6060 260.1130 O.3 1 LIG1 -0.2480 13 C 247.4440 248.3190 259.2200 C.3 1 LIG1 0.1450 14 C 246.9510 246.8970 259.1350 C.ar 1 LIG1 0.0730 15 N 246.3050 246.4950 258.0590 N.ar 1 LIG1 -0.2470 16 C 245.8560 245.2610 257.9400 C.ar 1 LIG1 0.0990 17 C 246.0490 244.3380 258.9520 C.ar 1 LIG1 0.0210 18 C 246.7180 244.7260 260.1010 C.ar 1 LIG1 0.0030 19 C 247.1800 246.0320 260.1880 C.ar 1 LIG1 0.0160 @BOND 1 16 15 ar 2 16 17 ar 3 15 14 ar 4 17 18 ar 5 14 13 1 6 14 19 ar 7 13 11 1 8 11 12 1 9 11 1 1 10 18 19 ar 11 10 9 1 12 1 9 ar 13 1 2 ar 14 9 8 ar 15 2 3 ar 16 8 3 ar 17 8 7 ar 18 3 4 ar 19 7 6 ar 20 4 5 ar 21 6 5 ar @MOLECULE VINA_1614 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.7250 249.5500 261.6030 C.ar 1 LIG1 0.1990 2 N 245.9810 249.8780 262.6190 N.ar 1 LIG1 -0.2190 3 C 246.7440 249.9370 263.7420 C.ar 1 LIG1 0.0990 4 C 246.4670 250.2330 265.0790 C.ar 1 LIG1 0.0210 5 C 247.4740 250.2170 266.0020 C.ar 1 LIG1 0.0020 6 C 248.7730 249.9090 265.6260 C.ar 1 LIG1 0.0020 7 C 249.0700 249.6140 264.3110 C.ar 1 LIG1 0.0190 8 C 248.0590 249.6260 263.3610 C.ar 1 LIG1 0.0760 9 N 248.0160 249.3850 262.0020 N.ar 1 LIG1 -0.3310 10 H 248.7650 249.1430 261.4360 H 1 LIG1 0.1680 11 S 246.1470 249.3540 259.9500 S.3 1 LIG1 0.1050 12 O 244.9560 248.5970 260.1160 O.3 1 LIG1 -0.2480 13 C 247.4250 248.3120 259.1920 C.3 1 LIG1 0.1450 14 C 246.9350 246.8890 259.1190 C.ar 1 LIG1 0.0730 15 N 246.2740 246.4800 258.0530 N.ar 1 LIG1 -0.2470 16 C 245.8270 245.2450 257.9470 C.ar 1 LIG1 0.0990 17 C 246.0360 244.3270 258.9590 C.ar 1 LIG1 0.0210 18 C 246.7200 244.7210 260.0980 C.ar 1 LIG1 0.0030 19 C 247.1810 246.0280 260.1730 C.ar 1 LIG1 0.0160 @BOND 1 16 15 ar 2 16 17 ar 3 15 14 ar 4 17 18 ar 5 14 13 1 6 14 19 ar 7 13 11 1 8 11 12 1 9 11 1 1 10 18 19 ar 11 10 9 1 12 1 9 ar 13 1 2 ar 14 9 8 ar 15 2 3 ar 16 8 3 ar 17 8 7 ar 18 3 4 ar 19 7 6 ar 20 4 5 ar 21 6 5 ar @MOLECULE VINA_3665 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 N 247.9360 248.8920 261.9270 N.4 1 LIG1 0.3880 2 H 248.8950 249.1250 261.7110 H 1 LIG1 -0.0840 3 H 247.9190 248.1440 262.6050 H 1 LIG1 -0.0840 4 C 247.2480 248.4620 260.7040 C.3 1 LIG1 -0.0570 5 C 247.0440 249.6680 259.7830 C.3 1 LIG1 -0.0230 6 C 248.0940 247.4100 259.9850 C.3 1 LIG1 0.0050 7 C 247.2210 246.2460 259.5920 C.ar 1 LIG1 -0.0240 8 C 246.9730 245.2320 260.4980 C.ar 1 LIG1 -0.0040 9 C 246.1720 244.1640 260.1370 C.ar 1 LIG1 -0.0000 10 C 245.6200 244.1100 258.8710 C.ar 1 LIG1 0.0040 11 C 245.8690 245.1250 257.9650 C.ar 1 LIG1 0.0710 12 C 246.6640 246.1950 258.3280 C.ar 1 LIG1 -0.0010 13 C 245.2660 245.0670 256.5850 C.3 1 LIG1 0.4190 14 F 243.9370 244.6430 256.6730 F 1 LIG1 -0.1660 15 F 245.9920 244.1690 255.7970 F 1 LIG1 -0.1660 16 F 245.3110 246.3390 256.0040 F 1 LIG1 -0.1660 17 C 247.2590 250.0710 262.4820 C.3 1 LIG1 -0.0330 18 C 247.0000 249.8570 263.9760 C.3 1 LIG1 0.1860 19 O 247.8500 250.7460 264.7460 O.3 1 LIG1 -0.4480 20 C 248.8240 250.1760 265.4820 C.2 1 LIG1 0.3410 21 O 248.5740 249.7450 266.5900 O.2 1 LIG1 -0.2450 22 C 250.1950 250.0770 264.9420 C.ar 1 LIG1 0.0760 23 C 251.0650 251.1660 265.0320 C.ar 1 LIG1 0.0060 24 C 252.3440 251.0660 264.5240 C.ar 1 LIG1 0.0000 25 C 252.7650 249.8920 263.9250 C.ar 1 LIG1 0.0000 26 C 251.9080 248.8100 263.8330 C.ar 1 LIG1 0.0000 27 C 250.6260 248.8950 264.3370 C.ar 1 LIG1 0.0060 @BOND 1 15 13 1 2 16 13 1 3 13 14 1 4 13 11 1 5 11 12 ar 6 11 10 ar 7 12 7 ar 8 10 9 ar 9 7 6 1 10 7 8 ar 11 5 4 1 12 6 4 1 13 9 8 ar 14 4 1 1 15 2 1 1 16 1 17 1 17 1 3 1 18 17 18 1 19 26 25 ar 20 26 27 ar 21 25 24 ar 22 18 19 1 23 27 22 ar 24 24 23 ar 25 19 20 1 26 22 23 ar 27 22 20 1 28 20 21 2 @MOLECULE VINA_4282 23 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 245.8450 249.5520 260.2140 C.3 1 LIG1 0.1420 2 C 245.8990 249.6970 261.7130 C.ar 1 LIG1 0.0030 3 C 244.7200 249.8200 262.4370 C.ar 1 LIG1 -0.0010 4 C 244.7440 249.9460 263.7950 C.ar 1 LIG1 0.0220 5 C 245.9710 249.9640 264.4740 C.ar 1 LIG1 0.1220 6 N 246.3000 250.0770 265.7750 N.ar 1 LIG1 -0.1290 7 N 247.5780 250.0400 265.9160 N.ar 1 LIG1 -0.0640 8 N 248.1830 249.8940 264.6600 N.ar 1 LIG1 -0.2300 9 C 249.6190 249.8100 264.3820 C.3 1 LIG1 0.1550 10 C 247.1630 249.8440 263.7400 C.ar 1 LIG1 0.0990 11 C 247.1170 249.7110 262.3560 C.ar 1 LIG1 0.0180 12 C 246.1520 248.1260 259.8350 C.ar 1 LIG1 0.0020 13 C 247.4380 247.7690 259.4750 C.ar 1 LIG1 -0.0010 14 C 247.7190 246.4610 259.1270 C.ar 1 LIG1 0.0110 15 C 246.7140 245.5100 259.1380 C.ar 1 LIG1 0.0580 16 C 245.4280 245.8690 259.5000 C.ar 1 LIG1 0.0110 17 CL 247.0670 243.8660 258.7020 Cl 1 LIG1 -0.0820 18 C 245.1480 247.1770 259.8470 C.ar 1 LIG1 -0.0010 19 N 244.5060 249.9070 259.7370 N.ar 1 LIG1 -0.1840 20 N 243.5900 249.0580 259.0960 N.ar 1 LIG1 -0.1530 21 C 242.5250 249.7760 258.8440 C.ar 1 LIG1 0.2180 22 N 242.7230 251.0150 259.2860 N.ar 1 LIG1 -0.2030 23 C 243.9100 251.1080 259.8310 C.ar 1 LIG1 0.1860 @BOND 1 17 15 1 2 21 20 ar 3 21 22 ar 4 20 19 ar 5 14 15 ar 6 14 13 ar 7 15 16 ar 8 22 23 ar 9 13 12 ar 10 16 18 ar 11 19 23 ar 12 19 1 1 13 12 18 ar 14 12 1 1 15 1 2 1 16 2 11 ar 17 2 3 ar 18 11 10 ar 19 3 4 ar 20 10 5 ar 21 10 8 ar 22 4 5 ar 23 9 8 1 24 5 6 ar 25 8 7 ar 26 6 7 ar @MOLECULE VINA_1168 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 247.0450 249.6220 262.6300 C.3 1 LIG1 0.0940 2 N 248.4050 249.2950 263.0660 N.am 1 LIG1 -0.3000 3 C 248.9150 249.8730 264.1710 C.2 1 LIG1 0.2470 4 O 248.2470 250.6680 264.8040 O.2 1 LIG1 -0.2700 5 H 248.9370 248.6600 262.5610 H 1 LIG1 0.1500 6 C 250.2860 249.5440 264.6130 C.ar 1 LIG1 0.0720 7 C 250.9170 250.3050 265.5980 C.ar 1 LIG1 0.1030 8 N 252.1390 250.0130 265.9900 N.ar 1 LIG1 -0.2420 9 C 252.8130 249.0020 265.4770 C.ar 1 LIG1 0.0990 10 C 252.2590 248.2010 264.4940 C.ar 1 LIG1 0.0210 11 C 250.9750 248.4610 264.0520 C.ar 1 LIG1 0.0080 12 C 247.0690 250.0410 261.1580 C.3 1 LIG1 0.0490 13 C 246.1390 249.1580 260.3680 C.ar 1 LIG1 -0.0050 14 C 244.8970 249.4660 259.9660 C.ar 1 LIG1 0.0580 15 N 244.3590 248.4180 259.2680 N.ar 1 LIG1 -0.3120 16 H 243.4720 248.4060 258.8750 H 1 LIG1 0.1520 17 C 245.2630 247.3810 259.2110 C.ar 1 LIG1 0.0480 18 C 245.2300 246.1110 258.6440 C.ar 1 LIG1 0.0150 19 C 246.3220 245.2810 258.7610 C.ar 1 LIG1 0.0010 20 C 247.4590 245.6980 259.4390 C.ar 1 LIG1 0.0000 21 C 247.5140 246.9410 260.0030 C.ar 1 LIG1 0.0010 22 C 246.4170 247.7980 259.8970 C.ar 1 LIG1 0.0110 @BOND 1 18 19 ar 2 18 17 ar 3 19 20 ar 4 16 15 1 5 17 15 ar 6 17 22 ar 7 15 14 ar 8 20 21 ar 9 22 21 ar 10 22 13 ar 11 14 13 ar 12 13 12 1 13 12 1 1 14 5 2 1 15 1 2 1 16 2 3 am 17 11 10 ar 18 11 6 ar 19 3 6 1 20 3 4 2 21 10 9 ar 22 6 7 ar 23 9 8 ar 24 7 8 ar @MOLECULE VINA_3229 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.5370 248.7540 260.0510 C.3 1 LIG1 0.0470 2 C 247.3590 249.0740 261.1160 C.2 1 LIG1 0.0290 3 C 246.8060 249.7210 262.2340 C.ar 1 LIG1 0.0530 4 C 247.6360 250.0560 263.3210 C.ar 1 LIG1 0.0150 5 C 247.0950 250.6780 264.4060 C.ar 1 LIG1 0.0030 6 C 245.7250 250.9670 264.4050 C.ar 1 LIG1 0.0160 7 C 244.9620 250.6250 263.3360 C.ar 1 LIG1 0.0660 8 N 245.4930 250.0130 262.2680 N.ar 1 LIG1 -0.2810 9 C 244.6930 249.6990 261.2410 C.2 1 LIG1 0.1230 10 C 245.1740 249.0800 260.1330 C.2 1 LIG1 0.0100 11 N 247.0510 248.1170 258.9220 N.pl3 1 LIG1 -0.3130 12 H 247.6680 248.5860 258.3390 H 1 LIG1 0.1520 13 C 246.6790 246.8010 258.6310 C.ar 1 LIG1 0.0490 14 C 247.1030 245.7610 259.4480 C.ar 1 LIG1 0.0150 15 C 246.7330 244.4610 259.1590 C.ar 1 LIG1 0.0130 16 C 245.9400 244.1950 258.0580 C.ar 1 LIG1 0.0680 17 CL 245.4780 242.5620 257.6980 Cl 1 LIG1 -0.0810 18 C 245.5140 245.2300 257.2410 C.ar 1 LIG1 0.0690 19 CL 244.5180 244.8920 255.8610 Cl 1 LIG1 -0.0810 20 C 245.8760 246.5320 257.5300 C.ar 1 LIG1 0.0270 @BOND 1 19 18 1 2 18 20 ar 3 18 16 ar 4 20 13 ar 5 17 16 1 6 16 15 ar 7 12 11 1 8 13 11 1 9 13 14 ar 10 11 1 1 11 15 14 ar 12 1 10 1 13 1 2 1 14 10 9 2 15 2 3 2 16 9 8 1 17 3 8 ar 18 3 4 ar 19 8 7 ar 20 4 5 ar 21 7 6 ar 22 6 5 ar @MOLECULE VINA_3715 31 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.3240 248.9480 260.5180 C.ar 1 LIG1 0.1580 2 C 245.0550 249.4760 260.2530 C.ar 1 LIG1 0.0180 3 C 244.4220 250.2000 261.2460 C.ar 1 LIG1 0.0510 4 C 245.0590 250.3910 262.4600 C.ar 1 LIG1 0.2360 5 N 246.2560 249.8900 262.6910 N.ar 1 LIG1 -0.0360 6 C 246.9060 249.1850 261.7770 C.ar 1 LIG1 0.3320 7 C 247.0390 248.1640 259.4980 C.2 1 LIG1 0.3510 8 O 247.5330 248.7230 258.5370 O.2 1 LIG1 -0.2440 9 O 247.1470 246.8270 259.6270 O.3 1 LIG1 -0.4070 10 C 245.9370 246.0470 259.4410 C.3 1 LIG1 0.3710 11 O 245.0180 246.7550 258.5640 O.3 1 LIG1 -0.4070 12 C 244.7900 246.0060 257.4720 C.2 1 LIG1 0.3440 13 O 244.0630 246.3230 256.5520 O.2 1 LIG1 -0.2450 14 C 245.5470 244.7430 257.5530 C.ar 1 LIG1 0.0790 15 C 245.6510 243.6480 256.6940 C.ar 1 LIG1 0.0060 16 C 246.4550 242.5820 257.0380 C.ar 1 LIG1 0.0000 17 C 247.1580 242.5910 258.2300 C.ar 1 LIG1 -0.0000 18 C 247.0580 243.6750 259.0880 C.ar 1 LIG1 0.0030 19 C 246.2610 244.7450 258.7550 C.ar 1 LIG1 0.0680 20 N 248.1600 248.6770 262.0630 N.pl3 1 LIG1 -0.1990 21 H 248.5580 248.0100 261.4820 H 1 LIG1 0.2980 22 C 248.8560 249.1280 263.1880 C.ar 1 LIG1 0.1360 23 C 248.2240 249.9470 264.1160 C.ar 1 LIG1 0.0400 24 C 248.9150 250.3870 265.2290 C.ar 1 LIG1 0.0030 25 C 250.2360 250.0210 265.4150 C.ar 1 LIG1 0.0040 26 C 250.8690 249.2100 264.4900 C.ar 1 LIG1 0.0750 27 C 250.1820 248.7630 263.3770 C.ar 1 LIG1 0.0440 28 C 252.3080 248.8140 264.6970 C.3 1 LIG1 0.4190 29 F 252.9990 249.8650 265.3080 F 1 LIG1 -0.1660 30 F 252.8950 248.5270 263.4610 F 1 LIG1 -0.1660 31 F 252.3650 247.6800 265.5150 F 1 LIG1 -0.1660 @BOND 1 13 12 2 2 15 16 ar 3 15 14 ar 4 16 17 ar 5 12 14 1 6 12 11 1 7 14 19 ar 8 17 18 ar 9 8 7 2 10 11 10 1 11 19 18 ar 12 19 10 1 13 10 9 1 14 7 9 1 15 7 1 1 16 2 1 ar 17 2 3 ar 18 1 6 ar 19 3 4 ar 20 21 20 1 21 6 20 1 22 6 5 ar 23 20 22 1 24 4 5 ar 25 22 27 ar 26 22 23 ar 27 27 26 ar 28 30 28 1 29 23 24 ar 30 26 28 1 31 26 25 ar 32 28 29 1 33 28 31 1 34 24 25 ar @MOLECULE VINA_4093 23 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.7290 248.8510 260.9840 C.ar 1 LIG1 0.0980 2 N 245.5790 249.3400 261.3420 N.ar 1 LIG1 -0.2330 3 C 245.7240 250.0540 262.4870 C.ar 1 LIG1 0.0980 4 C 244.8370 250.7760 263.2900 C.ar 1 LIG1 0.0210 5 C 245.2930 251.4130 264.4240 C.ar 1 LIG1 0.0020 6 C 246.6260 251.3480 264.7830 C.ar 1 LIG1 0.0060 7 C 247.5320 250.6360 263.9990 C.ar 1 LIG1 0.0700 8 C 247.0810 249.9840 262.8430 C.ar 1 LIG1 0.0800 9 N 247.6880 249.2130 261.8800 N.ar 1 LIG1 -0.3420 10 H 248.6280 248.9730 261.8450 H 1 LIG1 0.1670 11 C 246.9660 248.0020 259.7630 C.3 1 LIG1 0.0060 12 C 247.7630 246.7360 260.1480 C.3 1 LIG1 -0.0150 13 C 247.1170 245.6360 259.2670 C.3 1 LIG1 -0.0250 14 C 245.6330 246.0760 259.2510 C.3 1 LIG1 -0.0810 15 C 247.7370 248.8040 258.7120 C.3 1 LIG1 -0.0140 16 N 245.6780 247.5530 259.2040 N.4 1 LIG1 0.3910 17 H 245.5940 247.8660 258.2490 H 1 LIG1 -0.0840 18 H 244.9200 247.9340 259.7520 H 1 LIG1 -0.0840 19 C 248.9560 250.5670 264.3820 C.2 1 LIG1 0.2440 20 O 249.4540 249.5000 264.6810 O.2 1 LIG1 -0.2700 21 N 249.7030 251.6880 264.4020 N.am 1 LIG1 -0.3250 22 H 249.3050 252.5410 264.1630 H 1 LIG1 0.1450 23 H 250.6380 251.6440 264.6520 H 1 LIG1 0.1450 @BOND 1 17 16 1 2 15 11 1 3 16 14 1 4 16 18 1 5 16 11 1 6 14 13 1 7 13 12 1 8 11 12 1 9 11 1 1 10 1 2 ar 11 1 9 ar 12 2 3 ar 13 10 9 1 14 9 8 ar 15 3 8 ar 16 3 4 ar 17 8 7 ar 18 4 5 ar 19 7 19 1 20 7 6 ar 21 22 21 1 22 19 21 am 23 19 20 2 24 21 23 1 25 5 6 ar @MOLECULE VINA_2468 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 247.7090 249.8730 263.0360 C.ar 1 LIG1 0.1990 2 N 247.2490 250.3870 261.8630 N.ar 1 LIG1 -0.3310 3 C 247.3700 249.3990 260.9070 C.ar 1 LIG1 0.0760 4 C 247.0840 249.3260 259.5500 C.ar 1 LIG1 0.0190 5 C 247.3390 248.1600 258.8600 C.ar 1 LIG1 0.0020 6 C 247.8850 247.0630 259.5110 C.ar 1 LIG1 0.0020 7 C 248.1790 247.1190 260.8440 C.ar 1 LIG1 0.0210 8 C 247.9290 248.2900 261.5640 C.ar 1 LIG1 0.0990 9 H 246.8970 251.2800 261.7260 H 1 LIG1 0.1680 10 N 248.1070 248.6470 262.8620 N.ar 1 LIG1 -0.2190 11 S 247.7590 250.7420 264.5690 S.3 1 LIG1 0.1050 12 O 246.4770 250.4800 265.1260 O.3 1 LIG1 -0.2480 13 C 249.0220 249.8400 265.5070 C.3 1 LIG1 0.1450 14 C 250.3850 250.1630 264.9510 C.ar 1 LIG1 0.0730 15 N 250.7950 251.4160 264.9190 N.ar 1 LIG1 -0.2470 16 C 251.9820 251.7460 264.4460 C.ar 1 LIG1 0.0990 17 C 252.8390 250.7810 263.9530 C.ar 1 LIG1 0.0210 18 C 252.4410 249.4540 263.9650 C.ar 1 LIG1 0.0030 19 C 251.1880 249.1440 264.4740 C.ar 1 LIG1 0.0160 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 4 3 ar 5 7 8 ar 6 3 8 ar 7 3 2 ar 8 8 10 ar 9 9 2 1 10 2 1 ar 11 10 1 ar 12 1 11 1 13 17 18 ar 14 17 16 ar 15 18 19 ar 16 16 15 ar 17 19 14 ar 18 11 12 1 19 11 13 1 20 15 14 ar 21 14 13 1 @MOLECULE VINA_2364 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 247.2060 249.1220 260.7750 C.ar 1 LIG1 0.3620 2 N 246.1140 249.6890 261.2000 N.ar 1 LIG1 -0.0360 3 C 245.9380 249.9670 262.5280 C.ar 1 LIG1 0.2280 4 C 244.7040 250.3430 263.0440 C.ar 1 LIG1 0.1470 5 N 244.5740 250.6070 264.3310 N.ar 1 LIG1 -0.2380 6 C 245.5840 250.5230 265.1770 C.ar 1 LIG1 0.1010 7 C 246.8480 250.1600 264.7480 C.ar 1 LIG1 0.0420 8 C 247.0340 249.8740 263.4080 C.ar 1 LIG1 0.1270 9 N 248.2660 249.4900 262.8780 N.ar 1 LIG1 -0.1910 10 H 249.1060 249.6960 263.3180 H 1 LIG1 0.1950 11 N 248.2060 248.7810 261.6540 N.ar 1 LIG1 -0.1390 12 H 248.8440 248.0820 261.4450 H 1 LIG1 0.3230 13 C 247.3750 248.8360 259.3040 C.3 1 LIG1 0.3240 14 O 247.9830 247.5530 259.1360 O.3 1 LIG1 -0.4630 15 C 247.1540 246.4770 259.1040 C.ar 1 LIG1 0.1390 16 C 246.2820 246.3030 258.0400 C.ar 1 LIG1 0.0370 17 C 245.4440 245.2060 258.0080 C.ar 1 LIG1 0.0030 18 C 245.4660 244.2860 259.0400 C.ar 1 LIG1 0.0000 19 C 246.3290 244.4610 260.1050 C.ar 1 LIG1 0.0030 20 C 247.1730 245.5540 260.1400 C.ar 1 LIG1 0.0370 @BOND 1 17 16 ar 2 17 18 ar 3 16 15 ar 4 18 19 ar 5 15 14 1 6 15 20 ar 7 14 13 1 8 13 1 1 9 19 20 ar 10 1 2 ar 11 1 11 ar 12 2 3 ar 13 12 11 1 14 11 9 ar 15 3 4 ar 16 3 8 ar 17 9 10 1 18 9 8 ar 19 4 5 ar 20 8 7 ar 21 5 6 ar 22 7 6 ar @MOLECULE VINA_4268 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 246.2060 247.8720 259.8990 O.3 1 LIG1 -0.4430 2 C 247.0520 246.9770 259.3630 C.2 1 LIG1 0.3170 3 O 248.1960 246.9210 259.7480 O.2 1 LIG1 -0.2500 4 C 246.5730 246.0410 258.2820 C.3 1 LIG1 0.0990 5 C 245.0680 245.7780 258.1920 C.3 1 LIG1 0.0140 6 C 246.0050 244.6890 258.7190 C.3 1 LIG1 0.0110 7 C 245.9680 244.3890 260.2190 C.3 1 LIG1 0.0010 8 C 246.2710 243.4870 257.8120 C.3 1 LIG1 0.0010 9 C 244.4760 245.5830 256.8190 C.3 1 LIG1 0.0330 10 C 243.2060 245.2790 256.6900 C.3 1 LIG1 0.1590 11 CL 242.0130 246.5390 256.6380 Cl 1 LIG1 -0.0970 12 CL 242.7190 243.6170 256.5720 Cl 1 LIG1 -0.0970 13 C 246.7180 249.2120 260.1220 C.3 1 LIG1 0.2400 14 C 246.5480 249.5800 261.5730 C.ar 1 LIG1 0.0810 15 C 245.3470 250.1030 262.0170 C.ar 1 LIG1 0.1710 16 F 244.3280 250.2840 261.1500 F 1 LIG1 -0.2020 17 C 245.1870 250.4370 263.3530 C.ar 1 LIG1 0.1970 18 F 244.0130 250.9440 263.7870 F 1 LIG1 -0.1990 19 C 246.2360 250.2570 264.2420 C.ar 1 LIG1 0.1990 20 F 246.0830 250.5880 265.5420 F 1 LIG1 -0.1990 21 C 247.4400 249.7380 263.7940 C.ar 1 LIG1 0.1970 22 F 248.4630 249.5620 264.6600 F 1 LIG1 -0.1990 23 C 247.5960 249.3990 262.4600 C.ar 1 LIG1 0.1710 24 F 248.7710 248.8930 262.0240 F 1 LIG1 -0.2020 @BOND 1 12 10 1 2 11 10 1 3 10 9 1 4 9 5 1 5 8 6 1 6 5 4 1 7 5 6 1 8 4 6 1 9 4 2 1 10 6 7 1 11 2 3 2 12 2 1 1 13 1 13 1 14 13 14 1 15 16 15 1 16 14 15 ar 17 14 23 ar 18 15 17 ar 19 24 23 1 20 23 21 ar 21 17 18 1 22 17 19 ar 23 21 19 ar 24 21 22 1 25 19 20 1 @MOLECULE VINA_3632 27 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 245.8860 249.9200 262.5490 C.ar 1 LIG1 -0.0110 2 C 246.6520 249.1840 261.6700 C.ar 1 LIG1 -0.0010 3 C 246.2090 248.9830 260.3610 C.ar 1 LIG1 0.0390 4 C 244.9920 249.5330 259.9500 C.ar 1 LIG1 0.0030 5 C 244.2360 250.2670 260.8390 C.ar 1 LIG1 -0.0000 6 C 244.6780 250.4570 262.1370 C.ar 1 LIG1 -0.0040 7 C 246.3600 250.1370 263.9630 C.3 1 LIG1 0.1240 8 C 245.8110 251.4650 264.4880 C.3 1 LIG1 0.0170 9 C 247.8660 250.1710 263.9880 C.2 1 LIG1 0.3140 10 N 248.5080 251.0440 264.7890 N.am 1 LIG1 -0.1690 11 H 248.0030 251.5990 265.4040 H 1 LIG1 0.3010 12 O 248.5020 249.4130 263.2860 O.2 1 LIG1 -0.2470 13 C 249.8970 251.1490 264.7350 C.ar 1 LIG1 0.3270 14 N 250.4540 252.3020 264.3990 N.ar 1 LIG1 -0.0360 15 C 251.7640 252.4450 264.3360 C.ar 1 LIG1 0.2350 16 C 252.6060 251.3870 264.6200 C.ar 1 LIG1 0.0460 17 C 252.0620 250.1610 264.9760 C.ar 1 LIG1 -0.0110 18 C 252.9500 248.9860 265.2930 C.3 1 LIG1 0.0310 19 C 250.6840 250.0450 265.0390 C.ar 1 LIG1 0.0860 20 C 247.0240 248.1960 259.4140 C.2 1 LIG1 0.1960 21 O 247.9320 248.7280 258.8050 O.2 1 LIG1 -0.2870 22 C 246.7360 246.7620 259.2040 C.ar 1 LIG1 0.0390 23 C 246.1510 246.3320 258.0090 C.ar 1 LIG1 0.0030 24 C 245.8860 244.9910 257.8200 C.ar 1 LIG1 0.0000 25 C 246.1950 244.0750 258.8090 C.ar 1 LIG1 0.0000 26 C 246.7740 244.4950 259.9940 C.ar 1 LIG1 0.0000 27 C 247.0510 245.8320 260.1950 C.ar 1 LIG1 0.0030 @BOND 1 24 23 ar 2 24 25 ar 3 23 22 ar 4 21 20 2 5 25 26 ar 6 22 20 1 7 22 27 ar 8 20 3 1 9 4 3 ar 10 4 5 ar 11 26 27 ar 12 3 2 ar 13 5 6 ar 14 2 1 ar 15 6 1 ar 16 1 7 1 17 12 9 2 18 7 9 1 19 7 8 1 20 9 10 am 21 15 14 ar 22 15 16 ar 23 14 13 ar 24 16 17 ar 25 13 10 1 26 13 19 ar 27 10 11 1 28 17 19 ar 29 17 18 1 @MOLECULE VINA_502 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 247.2040 247.1040 259.4810 C.ar 1 LIG1 0.1390 2 C 247.2990 245.9560 260.2730 C.ar 1 LIG1 0.0370 3 C 246.7190 244.7890 259.8830 C.ar 1 LIG1 0.0030 4 C 246.0150 244.7310 258.6690 C.ar 1 LIG1 0.0000 5 C 245.4040 243.5410 258.2370 C.ar 1 LIG1 0.0000 6 C 244.7290 243.5210 257.0560 C.ar 1 LIG1 0.0000 7 C 244.6330 244.6650 256.2640 C.ar 1 LIG1 0.0000 8 C 245.2120 245.8330 256.6500 C.ar 1 LIG1 0.0000 9 C 245.9180 245.8940 257.8630 C.ar 1 LIG1 0.0030 10 C 246.5230 247.0840 258.2970 C.ar 1 LIG1 0.0370 11 O 247.7940 248.2570 259.8950 O.3 1 LIG1 -0.4730 12 C 247.8540 248.4820 261.3050 C.3 1 LIG1 0.2290 13 C 247.0490 249.7340 261.6560 C.3 1 LIG1 0.1660 14 N 246.9980 249.8910 263.1120 N.am 1 LIG1 -0.1770 15 C 245.8580 249.9660 263.8330 C.2 1 LIG1 0.2500 16 O 244.7190 249.9180 263.4180 O.2 1 LIG1 -0.2730 17 C 246.3130 250.1230 265.2710 C.3 1 LIG1 0.1300 18 C 247.8240 250.1140 265.1720 C.2 1 LIG1 0.0640 19 C 248.7950 250.2400 266.3170 C.3 1 LIG1 0.0490 20 N 248.1170 249.9840 263.9330 N.2 1 LIG1 -0.1840 @BOND 1 7 8 ar 2 7 6 ar 3 8 9 ar 4 6 5 ar 5 9 10 ar 6 9 4 ar 7 5 4 ar 8 10 1 ar 9 4 3 ar 10 1 11 1 11 1 2 ar 12 3 2 ar 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 am 17 14 20 1 18 16 15 2 19 15 17 1 20 20 18 2 21 18 17 1 22 18 19 1 @MOLECULE VINA_4206 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.9520 248.9890 261.1580 C.ar 1 LIG1 0.0350 2 C 247.7570 249.2970 262.2560 C.ar 1 LIG1 0.0100 3 C 247.2320 250.0380 263.3110 C.ar 1 LIG1 0.0870 4 C 245.8950 250.4650 263.2660 C.ar 1 LIG1 0.1430 5 C 245.1030 250.1580 262.1660 C.ar 1 LIG1 0.0370 6 C 245.6200 249.4270 261.1220 C.ar 1 LIG1 0.0060 7 C 248.0770 250.3680 264.4760 C.2 1 LIG1 0.2490 8 N 249.1630 251.1500 264.3200 N.am 1 LIG1 -0.3030 9 H 249.3910 251.4950 263.4430 H 1 LIG1 0.1500 10 O 247.7920 249.9340 265.5750 O.2 1 LIG1 -0.2700 11 C 250.0010 251.4780 265.4760 C.3 1 LIG1 0.0690 12 C 251.4170 250.9440 265.2480 C.3 1 LIG1 -0.0380 13 C 251.5880 249.5870 265.9620 C.3 1 LIG1 -0.0210 14 C 251.3370 248.5610 264.8260 C.3 1 LIG1 -0.0250 15 C 251.9630 249.2840 263.6080 C.3 1 LIG1 -0.0770 16 N 251.6390 250.7130 263.8100 N.4 1 LIG1 0.3890 17 H 250.8040 250.9470 263.2940 H 1 LIG1 -0.0800 18 C 252.7600 251.5400 263.3420 C.3 1 LIG1 -0.0770 19 C 252.3120 253.0000 263.2510 C.3 1 LIG1 -0.0250 20 O 245.3790 251.1810 264.2940 O.3 1 LIG1 -0.4710 21 C 244.0500 250.8580 264.7060 C.3 1 LIG1 0.2530 22 C 247.5000 248.2090 260.0400 C.2 1 LIG1 0.1730 23 O 247.7680 248.7560 258.9920 O.2 1 LIG1 -0.2910 24 C 247.7310 246.7280 260.1980 C.3 1 LIG1 0.0690 25 C 246.4970 245.9650 259.7150 C.3 1 LIG1 0.0080 26 C 246.4980 244.5580 260.3180 C.3 1 LIG1 0.0010 @BOND 1 23 22 2 2 25 24 1 3 25 26 1 4 22 24 1 5 22 1 1 6 6 1 ar 7 6 5 ar 8 1 2 ar 9 5 4 ar 10 2 3 ar 11 19 18 1 12 4 3 ar 13 4 20 1 14 17 16 1 15 3 7 1 16 18 16 1 17 9 8 1 18 15 16 1 19 15 14 1 20 16 12 1 21 20 21 1 22 8 7 am 23 8 11 1 24 7 10 2 25 14 13 1 26 12 11 1 27 12 13 1 @MOLECULE VINA_3668 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 N 247.9310 247.3940 261.0910 N.am 1 LIG1 -0.3030 2 C 247.6830 248.7150 261.1840 C.2 1 LIG1 0.2490 3 O 247.4590 249.3650 260.1790 O.2 1 LIG1 -0.2700 4 H 248.1100 246.8770 261.8920 H 1 LIG1 0.1500 5 C 247.6840 249.3770 262.5040 C.ar 1 LIG1 0.0870 6 C 246.5990 250.1570 262.8940 C.ar 1 LIG1 0.0100 7 C 246.6080 250.7810 264.1430 C.ar 1 LIG1 0.0350 8 C 247.7080 250.6200 264.9970 C.ar 1 LIG1 0.0060 9 C 248.7820 249.8540 264.6060 C.ar 1 LIG1 0.0370 10 C 248.7800 249.2250 263.3680 C.ar 1 LIG1 0.1430 11 C 245.4670 251.6040 264.5620 C.2 1 LIG1 0.1730 12 O 245.6250 252.7830 264.7990 O.2 1 LIG1 -0.2910 13 C 244.1000 250.9860 264.6980 C.3 1 LIG1 0.0770 14 O 249.8380 248.4660 262.9920 O.3 1 LIG1 -0.4710 15 C 250.9580 248.4280 263.8770 C.3 1 LIG1 0.2530 16 C 247.9300 246.7400 259.7810 C.3 1 LIG1 0.0690 17 C 246.7660 245.7490 259.7050 C.3 1 LIG1 -0.0380 18 C 245.4310 246.5150 259.6130 C.3 1 LIG1 -0.0210 19 C 245.1350 246.5220 258.0900 C.3 1 LIG1 -0.0250 20 C 245.6760 245.1350 257.6600 C.3 1 LIG1 -0.0770 21 N 246.8860 244.9290 258.4860 N.4 1 LIG1 0.3890 22 H 247.7030 245.2100 257.9660 H 1 LIG1 -0.0800 23 C 246.9950 243.5110 258.8520 C.3 1 LIG1 -0.0770 24 C 246.6090 242.6430 257.6520 C.3 1 LIG1 -0.0250 @BOND 1 24 23 1 2 20 19 1 3 20 21 1 4 22 21 1 5 19 18 1 6 21 23 1 7 21 17 1 8 18 17 1 9 17 16 1 10 16 1 1 11 3 2 2 12 1 2 am 13 1 4 1 14 2 5 1 15 5 6 ar 16 5 10 ar 17 6 7 ar 18 14 10 1 19 14 15 1 20 10 9 ar 21 7 11 1 22 7 8 ar 23 11 13 1 24 11 12 2 25 9 8 ar @MOLECULE VINA_2469 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 247.7130 249.8710 263.0300 C.ar 1 LIG1 0.1990 2 N 247.2560 250.3850 261.8570 N.ar 1 LIG1 -0.3310 3 H 246.9060 251.2800 261.7200 H 1 LIG1 0.1680 4 C 247.3770 249.3990 260.9000 C.ar 1 LIG1 0.0760 5 C 247.0930 249.3280 259.5430 C.ar 1 LIG1 0.0190 6 C 247.3480 248.1610 258.8530 C.ar 1 LIG1 0.0020 7 C 247.8910 247.0620 259.5030 C.ar 1 LIG1 0.0020 8 C 248.1820 247.1160 260.8360 C.ar 1 LIG1 0.0210 9 C 247.9330 248.2880 261.5570 C.ar 1 LIG1 0.0990 10 N 248.1100 248.6440 262.8550 N.ar 1 LIG1 -0.2190 11 S 247.7620 250.7380 264.5630 S.3 1 LIG1 0.1050 12 O 246.4800 250.4760 265.1190 O.3 1 LIG1 -0.2480 13 C 249.0240 249.8370 265.5010 C.3 1 LIG1 0.1450 14 C 250.3880 250.1610 264.9470 C.ar 1 LIG1 0.0730 15 C 251.1830 249.1450 264.4490 C.ar 1 LIG1 0.0160 16 C 252.4350 249.4560 263.9420 C.ar 1 LIG1 0.0030 17 C 252.8430 250.7800 263.9530 C.ar 1 LIG1 0.0210 18 C 251.9950 251.7420 264.4660 C.ar 1 LIG1 0.0990 19 N 250.8060 251.4120 264.9350 N.ar 1 LIG1 -0.2470 @BOND 1 6 7 ar 2 6 5 ar 3 7 8 ar 4 5 4 ar 5 8 9 ar 6 4 9 ar 7 4 2 ar 8 9 10 ar 9 3 2 1 10 2 1 ar 11 10 1 ar 12 1 11 1 13 16 17 ar 14 16 15 ar 15 17 18 ar 16 15 14 ar 17 18 19 ar 18 11 12 1 19 11 13 1 20 19 14 ar 21 14 13 1 @MOLECULE VINA_4208 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.9670 249.0410 261.1340 C.ar 1 LIG1 0.0350 2 C 247.7650 249.3250 262.2430 C.ar 1 LIG1 0.0100 3 C 247.2310 250.0350 263.3150 C.ar 1 LIG1 0.0870 4 C 245.8910 250.4550 263.2760 C.ar 1 LIG1 0.1430 5 C 245.1060 250.1720 262.1630 C.ar 1 LIG1 0.0370 6 C 245.6320 249.4720 261.1030 C.ar 1 LIG1 0.0060 7 C 248.0680 250.3380 264.4930 C.2 1 LIG1 0.2490 8 O 247.7780 249.8780 265.5790 O.2 1 LIG1 -0.2700 9 N 249.1540 251.1250 264.3630 N.am 1 LIG1 -0.3030 10 H 249.3870 251.4920 263.4940 H 1 LIG1 0.1500 11 C 249.9840 251.4270 265.5300 C.3 1 LIG1 0.0690 12 C 251.4150 250.9440 265.2780 C.3 1 LIG1 -0.0380 13 C 251.6590 249.6140 266.0240 C.3 1 LIG1 -0.0210 14 C 251.4200 248.5490 264.9220 C.3 1 LIG1 -0.0250 15 C 251.9840 249.2630 263.6690 C.3 1 LIG1 -0.0770 16 N 251.6090 250.6820 263.8410 N.4 1 LIG1 0.3890 17 H 250.7520 250.8690 263.3410 H 1 LIG1 -0.0800 18 C 252.6820 251.5410 263.3220 C.3 1 LIG1 -0.0770 19 C 252.2240 253.0000 263.3440 C.3 1 LIG1 -0.0250 20 O 245.3660 251.1410 264.3180 O.3 1 LIG1 -0.4710 21 C 244.0480 250.7800 264.7330 C.3 1 LIG1 0.2530 22 C 247.5240 248.2940 259.9990 C.2 1 LIG1 0.1730 23 O 247.7790 248.8660 258.9610 O.2 1 LIG1 -0.2910 24 C 247.7800 246.8130 260.1250 C.3 1 LIG1 0.0690 25 C 246.5960 246.0410 259.5400 C.3 1 LIG1 0.0080 26 C 246.4700 244.6900 260.2470 C.3 1 LIG1 0.0010 @BOND 1 23 22 2 2 25 24 1 3 25 26 1 4 22 24 1 5 22 1 1 6 6 1 ar 7 6 5 ar 8 1 2 ar 9 5 4 ar 10 2 3 ar 11 4 3 ar 12 4 20 1 13 3 7 1 14 18 19 1 15 18 16 1 16 17 16 1 17 10 9 1 18 15 16 1 19 15 14 1 20 16 12 1 21 20 21 1 22 9 7 am 23 9 11 1 24 7 8 2 25 14 13 1 26 12 11 1 27 12 13 1 @MOLECULE VINA_3070 28 30 0 0 0 SMALL GASTEIGER @ATOM 1 N 247.5490 250.3950 262.3430 N.4 1 LIG1 0.3880 2 H 246.9930 251.2310 262.4440 H 1 LIG1 -0.0840 3 H 248.4780 250.6440 262.0410 H 1 LIG1 -0.0840 4 C 247.6240 249.6970 263.6340 C.3 1 LIG1 -0.0380 5 C 246.2740 249.7990 264.3470 C.3 1 LIG1 -0.0190 6 C 248.6930 250.3320 264.4860 C.ar 1 LIG1 -0.0420 7 C 248.4260 251.4690 265.1840 C.ar 1 LIG1 -0.0060 8 C 249.4020 252.0700 265.9770 C.ar 1 LIG1 -0.0000 9 C 250.6510 251.5370 266.0740 C.ar 1 LIG1 -0.0000 10 C 250.9640 250.3630 265.3700 C.ar 1 LIG1 -0.0000 11 C 252.2410 249.7830 265.4480 C.ar 1 LIG1 -0.0000 12 C 252.5070 248.6430 264.7510 C.ar 1 LIG1 -0.0000 13 C 251.5310 248.0430 263.9580 C.ar 1 LIG1 -0.0000 14 C 250.2820 248.5770 263.8580 C.ar 1 LIG1 -0.0000 15 C 249.9700 249.7510 264.5640 C.ar 1 LIG1 -0.0060 16 C 246.9280 249.5130 261.3450 C.3 1 LIG1 -0.0810 17 C 247.8790 248.3580 261.0250 C.3 1 LIG1 -0.0190 18 C 247.7960 248.0270 259.5340 C.3 1 LIG1 0.0240 19 C 247.1070 246.7000 259.3520 C.ar 1 LIG1 -0.0220 20 C 247.1600 245.7500 260.3560 C.ar 1 LIG1 -0.0040 21 C 246.5240 244.5340 260.1910 C.ar 1 LIG1 -0.0000 22 C 245.8430 244.2630 259.0190 C.ar 1 LIG1 0.0040 23 C 245.7940 245.2110 258.0140 C.ar 1 LIG1 0.0710 24 C 246.4260 246.4280 258.1800 C.ar 1 LIG1 -0.0000 25 C 245.0510 244.9150 256.7350 C.3 1 LIG1 0.4190 26 F 244.7640 246.1130 256.0730 F 1 LIG1 -0.1660 27 F 243.8570 244.2500 257.0340 F 1 LIG1 -0.1660 28 F 245.8420 244.1050 255.9130 F 1 LIG1 -0.1660 @BOND 1 28 25 1 2 26 25 1 3 25 27 1 4 25 23 1 5 23 24 ar 6 23 22 ar 7 24 19 ar 8 22 21 ar 9 19 18 1 10 19 20 ar 11 18 17 1 12 21 20 ar 13 17 16 1 14 16 1 1 15 3 1 1 16 1 2 1 17 1 4 1 18 4 5 1 19 4 6 1 20 14 13 ar 21 14 15 ar 22 13 12 ar 23 6 15 ar 24 6 7 ar 25 15 10 ar 26 12 11 ar 27 7 8 ar 28 10 11 ar 29 10 9 ar 30 8 9 ar @MOLECULE VINA_3806 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.7730 249.0780 260.8000 C.ar 1 LIG1 0.0240 2 C 245.5040 249.2740 260.3010 C.ar 1 LIG1 -0.0010 3 C 244.5140 249.8490 261.0850 C.ar 1 LIG1 -0.0000 4 C 244.7930 250.2460 262.3750 C.ar 1 LIG1 0.0060 5 C 246.0760 250.0590 262.8890 C.ar 1 LIG1 0.0730 6 C 246.4170 250.4690 264.2650 C.ar 1 LIG1 0.2020 7 O 245.5900 250.9850 264.9970 O.2 1 LIG1 -0.2860 8 C 247.7440 250.2410 264.7000 C.ar 1 LIG1 0.0800 9 C 248.6370 249.6620 263.8540 C.ar 1 LIG1 0.1480 10 O 248.3130 249.2940 262.6050 O.2 1 LIG1 -0.4540 11 C 247.0760 249.4720 262.0980 C.ar 1 LIG1 0.1450 12 C 250.0160 249.4320 264.3260 C.ar 1 LIG1 0.0350 13 C 250.7810 248.3960 263.7850 C.ar 1 LIG1 0.0030 14 C 252.0690 248.1870 264.2310 C.ar 1 LIG1 0.0000 15 C 252.6050 249.0010 265.2110 C.ar 1 LIG1 0.0000 16 C 251.8560 250.0310 265.7520 C.ar 1 LIG1 0.0000 17 C 250.5670 250.2540 265.3120 C.ar 1 LIG1 0.0030 18 C 247.8340 248.4450 259.9380 C.3 1 LIG1 0.1430 19 C 247.5280 246.9810 259.7580 C.2 1 LIG1 0.3690 20 O 247.0770 246.5780 258.6980 O.co2 1 LIG1 -0.2450 21 O 247.7320 246.1980 260.6710 O.co2 1 LIG1 -0.2450 @BOND 1 20 19 ar 2 19 18 1 3 19 21 ar 4 18 1 1 5 2 1 ar 6 2 3 ar 7 1 11 ar 8 3 4 ar 9 11 10 ar 10 11 5 ar 11 4 5 ar 12 10 9 ar 13 5 6 ar 14 13 14 ar 15 13 12 ar 16 9 12 1 17 9 8 ar 18 14 15 ar 19 6 8 ar 20 6 7 2 21 12 17 ar 22 15 16 ar 23 17 16 ar @MOLECULE VINA_328 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 247.2180 248.8220 260.6410 C.ar 1 LIG1 0.1210 2 N 246.0150 249.2560 260.8830 N.ar 1 LIG1 -0.2310 3 C 245.9670 249.7930 262.1300 C.ar 1 LIG1 0.0980 4 C 244.9530 250.3890 262.8830 C.ar 1 LIG1 0.0210 5 C 245.2180 250.8400 264.1460 C.ar 1 LIG1 0.0020 6 C 246.4880 250.7170 264.6890 C.ar 1 LIG1 0.0020 7 C 247.5060 250.1360 263.9610 C.ar 1 LIG1 0.0180 8 C 247.2550 249.6730 262.6770 C.ar 1 LIG1 0.0750 9 N 248.0260 249.0600 261.7090 N.ar 1 LIG1 -0.3410 10 H 248.9650 248.8320 261.7800 H 1 LIG1 0.1670 11 C 247.6550 248.1640 259.3560 C.3 1 LIG1 0.0900 12 C 247.0260 246.8000 259.2530 C.ar 1 LIG1 -0.0150 13 C 246.2710 246.4690 258.1440 C.ar 1 LIG1 -0.0040 14 C 245.6970 245.2150 258.0470 C.ar 1 LIG1 -0.0000 15 C 245.8720 244.2950 259.0640 C.ar 1 LIG1 -0.0000 16 C 246.6230 244.6270 260.1750 C.ar 1 LIG1 -0.0000 17 C 247.2010 245.8790 260.2690 C.ar 1 LIG1 -0.0040 @BOND 1 14 13 ar 2 14 15 ar 3 13 12 ar 4 15 16 ar 5 12 11 1 6 12 17 ar 7 11 1 1 8 16 17 ar 9 1 2 ar 10 1 9 ar 11 2 3 ar 12 9 10 1 13 9 8 ar 14 3 8 ar 15 3 4 ar 16 8 7 ar 17 4 5 ar 18 7 6 ar 19 5 6 ar @MOLECULE VINA_1320 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 247.2360 249.9930 263.7010 C.ar 1 LIG1 0.1350 2 C 246.6130 250.0590 264.9380 C.ar 1 LIG1 0.0370 3 C 245.2330 250.1020 265.0150 C.ar 1 LIG1 0.0030 4 C 244.4750 250.0790 263.8600 C.ar 1 LIG1 -0.0000 5 C 245.0930 250.0140 262.6250 C.ar 1 LIG1 -0.0010 6 C 246.4710 249.9710 262.5430 C.ar 1 LIG1 0.0160 7 O 248.5910 249.9500 263.6220 O.3 1 LIG1 -0.4780 8 C 249.3230 250.5940 264.6670 C.3 1 LIG1 0.1830 9 C 250.4900 249.7030 265.0960 C.3 1 LIG1 -0.0290 10 N 251.4270 249.5480 263.9750 N.4 1 LIG1 0.3870 11 C 252.4950 250.5510 264.0880 C.3 1 LIG1 -0.1010 12 C 252.0140 248.2020 264.0090 C.3 1 LIG1 -0.1010 13 H 250.9340 249.6790 263.1040 H 1 LIG1 -0.0800 14 C 247.1440 249.8990 261.1960 C.3 1 LIG1 0.0560 15 C 246.9180 248.5360 260.5930 C.ar 1 LIG1 -0.0180 16 C 245.7670 248.2830 259.8710 C.ar 1 LIG1 -0.0040 17 C 245.5600 247.0330 259.3170 C.ar 1 LIG1 -0.0000 18 C 246.5040 246.0370 259.4860 C.ar 1 LIG1 -0.0000 19 C 247.6560 246.2920 260.2070 C.ar 1 LIG1 -0.0000 20 C 247.8650 247.5430 260.7550 C.ar 1 LIG1 -0.0040 @BOND 1 17 18 ar 2 17 16 ar 3 18 19 ar 4 16 15 ar 5 19 20 ar 6 15 20 ar 7 15 14 1 8 14 6 1 9 6 5 ar 10 6 1 ar 11 5 4 ar 12 13 10 1 13 7 1 1 14 7 8 1 15 1 2 ar 16 4 3 ar 17 10 12 1 18 10 11 1 19 10 9 1 20 8 9 1 21 2 3 ar @MOLECULE VINA_2186 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 245.8990 249.5860 261.3740 C.ar 1 LIG1 0.0070 2 C 244.7880 249.8760 262.0510 C.ar 1 LIG1 0.0020 3 C 244.9740 250.1210 263.4020 C.ar 1 LIG1 0.0020 4 C 246.2390 250.0380 263.8180 C.ar 1 LIG1 0.0070 5 S 247.2790 249.6200 262.4640 S.2 1 LIG1 -0.0960 6 C 246.7020 250.2640 265.2340 C.3 1 LIG1 0.0330 7 C 248.0950 250.9000 265.2180 C.3 1 LIG1 0.0100 8 C 249.1000 249.9410 265.8590 C.3 1 LIG1 0.0270 9 C 250.4160 250.0320 265.1290 C.ar 1 LIG1 -0.0220 10 C 250.9520 248.9090 264.5290 C.ar 1 LIG1 -0.0040 11 C 252.1590 248.9930 263.8580 C.ar 1 LIG1 -0.0000 12 C 252.8280 250.2000 263.7900 C.ar 1 LIG1 -0.0000 13 C 252.2930 251.3230 264.3920 C.ar 1 LIG1 -0.0000 14 C 251.0850 251.2390 265.0610 C.ar 1 LIG1 -0.0040 15 C 245.9640 249.2770 259.9000 C.3 1 LIG1 0.0330 16 C 247.4040 248.9440 259.5100 C.3 1 LIG1 0.0060 17 C 247.4530 247.5580 258.8660 C.3 1 LIG1 0.0120 18 C 247.6620 246.4990 259.9500 C.3 1 LIG1 0.1140 19 C 246.5790 245.4560 259.8500 C.2 1 LIG1 0.3650 20 O 245.6760 245.5900 259.0420 O.co2 1 LIG1 -0.2460 21 O 246.6060 244.4780 260.5750 O.co2 1 LIG1 -0.2460 @BOND 1 17 16 1 2 17 18 1 3 20 19 ar 4 16 15 1 5 19 18 1 6 19 21 ar 7 15 1 1 8 1 2 ar 9 1 5 ar 10 2 3 ar 11 5 4 ar 12 3 4 ar 13 12 11 ar 14 12 13 ar 15 4 6 1 16 11 10 ar 17 13 14 ar 18 10 9 ar 19 14 9 ar 20 9 8 1 21 7 6 1 22 7 8 1 @MOLECULE VINA_4207 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 249.8630 249.2670 264.2770 C.ar 1 LIG1 0.0350 2 C 249.5160 248.8220 263.0000 C.ar 1 LIG1 0.0100 3 C 248.2420 249.0740 262.5030 C.ar 1 LIG1 0.0870 4 C 247.3140 249.7800 263.2870 C.ar 1 LIG1 0.1430 5 C 247.6660 250.2140 264.5600 C.ar 1 LIG1 0.0370 6 C 248.9250 249.9650 265.0530 C.ar 1 LIG1 0.0060 7 C 247.8670 248.6070 261.1540 C.2 1 LIG1 0.2490 8 O 247.3500 249.3750 260.3670 O.2 1 LIG1 -0.2700 9 N 248.0980 247.3290 260.7940 N.am 1 LIG1 -0.3030 10 H 248.5120 246.7150 261.4220 H 1 LIG1 0.1500 11 C 247.7260 246.8650 259.4560 C.3 1 LIG1 0.0690 12 C 246.5420 245.9020 259.5590 C.3 1 LIG1 -0.0380 13 C 245.2220 246.6640 259.3090 C.3 1 LIG1 -0.0210 14 C 244.9370 246.3850 257.8100 C.3 1 LIG1 -0.0250 15 C 245.4490 244.9310 257.6590 C.3 1 LIG1 -0.0770 16 N 246.6490 244.8630 258.5200 N.4 1 LIG1 0.3890 17 H 247.4750 245.0220 257.9630 H 1 LIG1 -0.0800 18 C 246.7250 243.5380 259.1500 C.3 1 LIG1 -0.0770 19 C 247.2960 242.5290 258.1520 C.3 1 LIG1 -0.0250 20 O 246.0730 250.0310 262.8050 O.3 1 LIG1 -0.4710 21 C 245.2120 250.8310 263.6190 C.3 1 LIG1 0.2530 22 C 251.2070 249.0030 264.8080 C.2 1 LIG1 0.1730 23 O 251.6550 247.8780 264.7940 O.2 1 LIG1 -0.2910 24 C 252.0310 250.1360 265.3690 C.3 1 LIG1 0.0690 25 C 252.5000 251.0380 264.2260 C.3 1 LIG1 0.0080 26 C 251.9180 252.4400 264.4140 C.3 1 LIG1 0.0010 @BOND 1 15 14 1 2 15 16 1 3 14 13 1 4 17 16 1 5 19 18 1 6 16 18 1 7 16 12 1 8 13 12 1 9 11 12 1 10 11 9 1 11 8 7 2 12 9 7 am 13 9 10 1 14 7 3 1 15 3 2 ar 16 3 4 ar 17 20 4 1 18 20 21 1 19 2 1 ar 20 4 5 ar 21 25 26 1 22 25 24 1 23 1 22 1 24 1 6 ar 25 5 6 ar 26 23 22 2 27 22 24 1 @MOLECULE VINA_3176 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 248.8120 248.1170 261.5010 C.3 1 LIG1 0.0340 2 C 247.4680 248.7950 261.5580 C.ar 1 LIG1 0.0150 3 C 247.0670 249.4480 262.7120 C.ar 1 LIG1 0.1350 4 C 245.8250 250.0670 262.7640 C.ar 1 LIG1 0.0370 5 C 244.9890 250.0460 261.6630 C.ar 1 LIG1 0.0030 6 C 245.3780 249.3980 260.5090 C.ar 1 LIG1 0.0030 7 C 246.6230 248.7680 260.4470 C.ar 1 LIG1 0.0380 8 C 247.0420 248.0740 259.2130 C.2 1 LIG1 0.1950 9 O 247.8310 248.6040 258.4550 O.2 1 LIG1 -0.2870 10 C 246.5020 246.7340 258.8990 C.ar 1 LIG1 0.0390 11 C 246.6780 245.6800 259.7990 C.ar 1 LIG1 0.0040 12 C 246.1680 244.4340 259.5010 C.ar 1 LIG1 0.0110 13 C 245.4910 244.2230 258.3120 C.ar 1 LIG1 0.0580 14 CL 244.8590 242.6500 257.9430 Cl 1 LIG1 -0.0820 15 C 245.3170 245.2650 257.4140 C.ar 1 LIG1 0.0110 16 C 245.8180 246.5170 257.7000 C.ar 1 LIG1 0.0040 17 O 247.8880 249.4770 263.7950 O.3 1 LIG1 -0.4680 18 C 247.6190 250.4720 264.7840 C.3 1 LIG1 0.2680 19 C 248.8450 251.3740 264.9470 C.3 1 LIG1 0.0600 20 C 247.3120 249.8030 266.0990 C.2 1 LIG1 0.4040 21 O 248.1450 249.7950 266.9890 O.co2 1 LIG1 -0.2420 22 O 246.2300 249.2680 266.2720 O.co2 1 LIG1 -0.2420 @BOND 1 15 16 ar 2 15 13 ar 3 16 10 ar 4 14 13 1 5 13 12 ar 6 9 8 2 7 10 8 1 8 10 11 ar 9 8 7 1 10 12 11 ar 11 7 6 ar 12 7 2 ar 13 6 5 ar 14 1 2 1 15 2 3 ar 16 5 4 ar 17 3 4 ar 18 3 17 1 19 17 18 1 20 18 19 1 21 18 20 1 22 20 22 ar 23 20 21 ar @MOLECULE VINA_3664 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 N 246.7210 250.9630 263.2610 N.4 1 LIG1 0.3880 2 H 246.4530 251.8550 262.8740 H 1 LIG1 -0.0840 3 H 247.7240 250.8630 263.2110 H 1 LIG1 -0.0840 4 C 246.2920 250.8880 264.6640 C.3 1 LIG1 -0.0570 5 C 244.8870 250.2900 264.7360 C.3 1 LIG1 -0.0230 6 C 247.2650 250.0020 265.4470 C.3 1 LIG1 0.0050 7 C 248.6690 250.5170 265.2690 C.ar 1 LIG1 -0.0240 8 C 248.9570 251.8420 265.5380 C.ar 1 LIG1 -0.0040 9 C 250.2460 252.3150 265.3740 C.ar 1 LIG1 -0.0000 10 C 251.2450 251.4650 264.9420 C.ar 1 LIG1 0.0040 11 C 250.9560 250.1400 264.6720 C.ar 1 LIG1 0.0710 12 C 249.6690 249.6640 264.8420 C.ar 1 LIG1 -0.0010 13 C 252.0460 249.2110 264.1990 C.3 1 LIG1 0.4190 14 F 252.9530 249.9240 263.4090 F 1 LIG1 -0.1660 15 F 251.4830 248.1770 263.4450 F 1 LIG1 -0.1660 16 F 252.7120 248.6740 265.3040 F 1 LIG1 -0.1660 17 C 246.0830 249.8840 262.4960 C.3 1 LIG1 -0.0330 18 C 246.9810 249.4940 261.3190 C.3 1 LIG1 0.1860 19 O 246.2160 248.7110 260.3650 O.3 1 LIG1 -0.4480 20 C 246.9120 248.0480 259.4210 C.2 1 LIG1 0.3410 21 O 247.7800 248.6210 258.7920 O.2 1 LIG1 -0.2450 22 C 246.6210 246.6260 259.1510 C.ar 1 LIG1 0.0760 23 C 246.8790 245.6590 260.1240 C.ar 1 LIG1 0.0060 24 C 246.6060 244.3320 259.8660 C.ar 1 LIG1 0.0000 25 C 246.0780 243.9570 258.6430 C.ar 1 LIG1 0.0000 26 C 245.8190 244.9100 257.6720 C.ar 1 LIG1 0.0000 27 C 246.0880 246.2410 257.9180 C.ar 1 LIG1 0.0060 @BOND 1 26 27 ar 2 26 25 ar 3 27 22 ar 4 25 24 ar 5 21 20 2 6 22 20 1 7 22 23 ar 8 20 19 1 9 24 23 ar 10 19 18 1 11 18 17 1 12 17 1 1 13 2 1 1 14 3 1 1 15 1 4 1 16 14 13 1 17 15 13 1 18 13 11 1 19 13 16 1 20 4 5 1 21 4 6 1 22 11 12 ar 23 11 10 ar 24 12 7 ar 25 10 9 ar 26 7 6 1 27 7 8 ar 28 9 8 ar @MOLECULE VINA_138 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 243.9590 250.7060 264.7190 C.3 1 LIG1 0.1130 2 C 245.4170 250.4260 264.4560 C.2 1 LIG1 0.3730 3 N 246.2420 250.3670 265.4790 N.2 1 LIG1 -0.0220 4 C 247.5380 250.1170 265.2930 C.3 1 LIG1 0.3310 5 N 248.6150 249.9910 266.1270 N.pl3 1 LIG1 -0.1960 6 C 249.7460 249.7320 265.3960 C.2 1 LIG1 0.1730 7 C 249.4420 249.6840 264.0880 C.2 1 LIG1 0.0580 8 H 248.5830 250.0730 267.0930 H 1 LIG1 0.2990 9 C 248.0050 249.9310 263.9780 C.2 1 LIG1 0.1610 10 C 247.0880 250.0100 262.9200 C.2 1 LIG1 0.2760 11 N 245.8130 250.2580 263.2070 N.pl3 1 LIG1 -0.1850 12 H 245.1660 250.3160 262.4890 H 1 LIG1 0.2960 13 N 247.5000 249.8330 261.6110 N.pl3 1 LIG1 -0.2200 14 H 248.4450 249.8200 261.3980 H 1 LIG1 0.2920 15 C 246.5060 249.6640 260.5480 C.3 1 LIG1 0.2260 16 C 246.5340 248.2400 260.0560 C.ar 1 LIG1 0.0240 17 C 247.7160 247.5240 260.0780 C.ar 1 LIG1 -0.0000 18 C 247.7410 246.2180 259.6270 C.ar 1 LIG1 -0.0000 19 C 246.5850 245.6270 259.1530 C.ar 1 LIG1 -0.0000 20 C 245.4010 246.3430 259.1310 C.ar 1 LIG1 -0.0000 21 C 245.3760 247.6480 259.5870 C.ar 1 LIG1 -0.0000 @BOND 1 20 19 ar 2 20 21 ar 3 19 18 ar 4 21 16 ar 5 18 17 ar 6 16 17 ar 7 16 15 1 8 15 13 1 9 14 13 1 10 13 10 1 11 12 11 1 12 10 11 1 13 10 9 2 14 11 2 1 15 9 7 1 16 9 4 1 17 7 6 2 18 2 1 1 19 2 3 2 20 4 3 1 21 4 5 1 22 6 5 1 23 5 8 1 @MOLECULE VINA_1698 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 247.4510 249.9170 261.7340 N.4 1 LIG1 0.3890 2 H 248.4440 249.8390 261.5780 H 1 LIG1 -0.0840 3 H 247.1350 250.8300 261.4450 H 1 LIG1 -0.0840 4 C 247.1630 249.7280 263.1610 C.3 1 LIG1 -0.0170 5 C 245.7350 250.1900 263.4600 C.3 1 LIG1 -0.0200 6 C 248.1480 250.5490 263.9940 C.3 1 LIG1 0.1840 7 O 248.8940 249.6770 264.8460 O.3 1 LIG1 -0.4780 8 C 250.2430 249.6600 264.6850 C.ar 1 LIG1 0.1380 9 C 250.8560 248.5760 264.0740 C.ar 1 LIG1 0.0370 10 C 252.2270 248.5600 263.9100 C.ar 1 LIG1 0.0030 11 C 252.9900 249.6260 264.3560 C.ar 1 LIG1 0.0000 12 C 252.3820 250.7070 264.9650 C.ar 1 LIG1 0.0030 13 C 251.0100 250.7290 265.1260 C.ar 1 LIG1 0.0370 14 C 246.7510 248.8880 260.9530 C.3 1 LIG1 -0.0570 15 C 245.7140 249.5550 260.0450 C.3 1 LIG1 -0.0230 16 C 247.7600 248.1220 260.0960 C.3 1 LIG1 0.0050 17 C 247.1480 246.8250 259.6350 C.ar 1 LIG1 -0.0240 18 C 247.0960 245.7420 260.4910 C.ar 1 LIG1 -0.0040 19 C 246.5330 244.5520 260.0690 C.ar 1 LIG1 -0.0000 20 C 246.0220 244.4450 258.7880 C.ar 1 LIG1 -0.0000 21 C 246.0750 245.5280 257.9310 C.ar 1 LIG1 -0.0000 22 C 246.6330 246.7200 258.3560 C.ar 1 LIG1 -0.0040 @BOND 1 21 22 ar 2 21 20 ar 3 22 17 ar 4 20 19 ar 5 17 16 1 6 17 18 ar 7 15 14 1 8 19 18 ar 9 16 14 1 10 14 1 1 11 3 1 1 12 2 1 1 13 1 4 1 14 4 5 1 15 4 6 1 16 10 9 ar 17 10 11 ar 18 6 7 1 19 9 8 ar 20 11 12 ar 21 8 7 1 22 8 13 ar 23 12 13 ar @MOLECULE VINA_4269 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 246.2310 247.8860 259.9070 O.3 1 LIG1 -0.4430 2 C 247.0720 246.9980 259.3560 C.2 1 LIG1 0.3170 3 O 248.2220 246.9410 259.7250 O.2 1 LIG1 -0.2500 4 C 246.5820 246.0680 258.2760 C.3 1 LIG1 0.0990 5 C 246.0060 244.7180 258.7130 C.3 1 LIG1 0.0110 6 C 245.9760 244.4170 260.2120 C.3 1 LIG1 0.0010 7 C 246.2590 243.5160 257.8030 C.3 1 LIG1 0.0010 8 C 245.0750 245.8140 258.1930 C.3 1 LIG1 0.0140 9 C 244.4740 245.6260 256.8230 C.3 1 LIG1 0.0330 10 C 243.2050 245.3180 256.6990 C.3 1 LIG1 0.1590 11 CL 242.7220 243.6540 256.5910 Cl 1 LIG1 -0.0970 12 CL 242.0080 246.5740 256.6450 Cl 1 LIG1 -0.0970 13 C 246.7430 249.2270 260.1280 C.3 1 LIG1 0.2400 14 C 246.5530 249.6050 261.5760 C.ar 1 LIG1 0.0810 15 C 247.5790 249.4080 262.4820 C.ar 1 LIG1 0.1710 16 F 248.7510 248.8770 262.0710 F 1 LIG1 -0.2020 17 C 247.4080 249.7600 263.8110 C.ar 1 LIG1 0.1970 18 F 248.4120 249.5710 264.6950 F 1 LIG1 -0.1990 19 C 246.2040 250.3000 264.2350 C.ar 1 LIG1 0.1990 20 F 246.0330 250.6370 265.5310 F 1 LIG1 -0.1990 21 C 245.1750 250.4910 263.3280 C.ar 1 LIG1 0.1970 22 F 244.0000 251.0170 263.7390 F 1 LIG1 -0.1990 23 C 245.3500 250.1430 261.9970 C.ar 1 LIG1 0.1710 24 F 244.3460 250.3310 261.1120 F 1 LIG1 -0.2020 @BOND 1 11 10 1 2 12 10 1 3 10 9 1 4 9 8 1 5 7 5 1 6 8 4 1 7 8 5 1 8 4 5 1 9 4 2 1 10 5 6 1 11 2 3 2 12 2 1 1 13 1 13 1 14 13 14 1 15 24 23 1 16 14 23 ar 17 14 15 ar 18 23 21 ar 19 16 15 1 20 15 17 ar 21 21 22 1 22 21 19 ar 23 17 19 ar 24 17 18 1 25 19 20 1 @MOLECULE VINA_1382 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 247.8650 249.4340 262.9900 C.2 1 LIG1 0.0110 2 C 248.9860 249.2710 263.7020 C.2 1 LIG1 -0.0480 3 C 246.7250 250.1910 263.5620 C.ar 1 LIG1 0.0010 4 C 246.9130 251.4910 264.0290 C.ar 1 LIG1 -0.0000 5 C 245.8490 252.1930 264.5550 C.ar 1 LIG1 -0.0040 6 C 244.5990 251.6060 264.6300 C.ar 1 LIG1 -0.0220 7 C 244.4070 250.3150 264.1730 C.ar 1 LIG1 -0.0040 8 C 243.4410 252.3760 265.2110 C.3 1 LIG1 0.0310 9 C 245.4640 249.6050 263.6390 C.ar 1 LIG1 -0.0000 10 C 247.7610 248.8600 261.6270 C.ar 1 LIG1 0.0810 11 N 247.3040 249.6060 260.6290 N.ar 1 LIG1 -0.2440 12 C 247.2020 249.1350 259.4050 C.ar 1 LIG1 0.0990 13 C 247.5590 247.8310 259.1130 C.ar 1 LIG1 0.0210 14 C 248.0430 247.0140 260.1260 C.ar 1 LIG1 0.0030 15 C 248.1460 247.5390 261.4030 C.ar 1 LIG1 0.0190 16 C 249.0910 249.8560 265.0870 C.3 1 LIG1 -0.0500 17 N 250.4710 250.3010 265.3280 N.4 1 LIG1 0.3900 18 C 251.4120 249.5370 264.4720 C.3 1 LIG1 -0.0770 19 C 252.6580 250.4560 264.4070 C.3 1 LIG1 -0.0250 20 C 252.0420 251.8730 264.3500 C.3 1 LIG1 -0.0250 21 C 250.6260 251.7170 264.9360 C.3 1 LIG1 -0.0770 22 H 250.7090 250.1810 266.3020 H 1 LIG1 -0.0790 @BOND 1 13 12 ar 2 13 14 ar 3 12 11 ar 4 14 15 ar 5 11 10 ar 6 15 10 ar 7 10 1 1 8 1 3 1 9 1 2 2 10 3 9 ar 11 3 4 ar 12 9 7 ar 13 2 16 1 14 4 5 ar 15 7 6 ar 16 20 19 1 17 20 21 1 18 19 18 1 19 18 17 1 20 5 6 ar 21 6 8 1 22 21 17 1 23 16 17 1 24 17 22 1 @MOLECULE VINA_1349 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 248.0420 248.5670 261.5900 C.3 1 LIG1 0.0340 2 C 246.6670 249.0330 261.1920 C.ar 1 LIG1 0.0150 3 C 245.9010 249.7760 262.0750 C.ar 1 LIG1 0.1350 4 C 244.6350 250.2090 261.7030 C.ar 1 LIG1 0.0370 5 C 244.1290 249.8950 260.4560 C.ar 1 LIG1 0.0030 6 C 244.8800 249.1500 259.5680 C.ar 1 LIG1 0.0030 7 C 246.1560 248.7150 259.9310 C.ar 1 LIG1 0.0380 8 C 246.9650 247.9180 258.9840 C.2 1 LIG1 0.1950 9 O 247.9560 248.4030 258.4740 O.2 1 LIG1 -0.2870 10 C 246.5690 246.5320 258.6590 C.ar 1 LIG1 0.0390 11 C 245.8000 246.2700 257.5220 C.ar 1 LIG1 0.0040 12 C 245.4380 244.9740 257.2230 C.ar 1 LIG1 0.0110 13 C 245.8280 243.9340 258.0510 C.ar 1 LIG1 0.0580 14 CL 245.3620 242.3060 257.6710 Cl 1 LIG1 -0.0820 15 C 246.5850 244.1880 259.1840 C.ar 1 LIG1 0.0110 16 C 246.9580 245.4790 259.4910 C.ar 1 LIG1 0.0040 17 O 246.3910 250.0830 263.3040 O.3 1 LIG1 -0.4680 18 C 245.4670 250.0680 264.3940 C.3 1 LIG1 0.2680 19 C 246.1630 249.5270 265.6440 C.3 1 LIG1 0.0600 20 C 244.9770 251.4680 264.6580 C.2 1 LIG1 0.4040 21 O 245.7620 252.4010 264.6420 O.co2 1 LIG1 -0.2420 22 O 243.7970 251.6690 264.8880 O.co2 1 LIG1 -0.2420 @BOND 1 12 11 ar 2 12 13 ar 3 11 10 ar 4 14 13 1 5 13 15 ar 6 9 8 2 7 10 8 1 8 10 16 ar 9 8 7 1 10 15 16 ar 11 6 7 ar 12 6 5 ar 13 7 2 ar 14 5 4 ar 15 2 1 1 16 2 3 ar 17 4 3 ar 18 3 17 1 19 17 18 1 20 18 20 1 21 18 19 1 22 21 20 ar 23 20 22 ar @MOLECULE VINA_137 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.8140 248.4310 260.2510 C.3 1 LIG1 0.1130 2 C 246.5990 249.2920 261.4680 C.2 1 LIG1 0.3730 3 N 245.3690 249.6320 261.7890 N.2 1 LIG1 -0.0220 4 C 245.1310 250.3870 262.8620 C.3 1 LIG1 0.3310 5 N 243.9990 250.8910 263.4430 N.pl3 1 LIG1 -0.1960 6 C 244.3280 251.6270 264.5510 C.2 1 LIG1 0.1730 7 C 245.6610 251.6230 264.7210 C.2 1 LIG1 0.0580 8 H 243.0960 250.7490 263.1170 H 1 LIG1 0.2990 9 C 246.2240 250.8220 263.6350 C.2 1 LIG1 0.1610 10 C 247.5160 250.4380 263.2490 C.2 1 LIG1 0.2760 11 N 247.6520 249.6770 262.1660 N.pl3 1 LIG1 -0.1850 12 H 248.5370 249.4020 261.8850 H 1 LIG1 0.2960 13 N 248.6210 250.8390 263.9770 N.pl3 1 LIG1 -0.2200 14 H 249.1510 251.5950 263.6780 H 1 LIG1 0.2920 15 C 248.9910 250.1230 265.2010 C.3 1 LIG1 0.2260 16 C 250.4050 249.6170 265.0780 C.ar 1 LIG1 0.0240 17 C 251.4010 250.1430 265.8790 C.ar 1 LIG1 -0.0000 18 C 252.6970 249.6780 265.7660 C.ar 1 LIG1 -0.0000 19 C 252.9990 248.6860 264.8520 C.ar 1 LIG1 -0.0000 20 C 252.0020 248.1590 264.0500 C.ar 1 LIG1 -0.0000 21 C 250.7050 248.6210 264.1680 C.ar 1 LIG1 -0.0000 @BOND 1 1 2 1 2 2 3 2 3 2 11 1 4 3 4 1 5 12 11 1 6 11 10 1 7 4 5 1 8 4 9 1 9 8 5 1 10 10 9 2 11 10 13 1 12 5 6 1 13 9 7 1 14 14 13 1 15 13 15 1 16 20 21 ar 17 20 19 ar 18 21 16 ar 19 6 7 2 20 19 18 ar 21 16 15 1 22 16 17 ar 23 18 17 ar @MOLECULE VINA_751 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.7820 248.8500 260.3840 C.ar 1 LIG1 0.3710 2 N 245.4810 249.1060 260.3150 N.ar 1 LIG1 0.0690 3 N 244.8450 249.6990 261.2690 N.ar 1 LIG1 -0.0000 4 C 245.5110 250.0890 262.3580 C.ar 1 LIG1 0.1600 5 C 244.8930 250.7550 263.4300 C.ar 1 LIG1 0.0450 6 C 245.6540 251.1140 264.5010 C.ar 1 LIG1 0.1010 7 N 246.9530 250.8530 264.5580 N.ar 1 LIG1 -0.2380 8 C 247.5960 250.2360 263.5950 C.ar 1 LIG1 0.1450 9 C 246.9050 249.8270 262.4440 C.ar 1 LIG1 0.2210 10 N 247.5020 249.1990 261.4270 N.ar 1 LIG1 -0.0050 11 C 247.4530 248.1420 259.2350 C.3 1 LIG1 0.1500 12 C 246.9130 246.7390 259.1270 C.ar 1 LIG1 -0.0100 13 C 247.1300 245.8350 260.1510 C.ar 1 LIG1 -0.0040 14 C 246.6310 244.5500 260.0530 C.ar 1 LIG1 -0.0000 15 C 245.9240 244.1650 258.9300 C.ar 1 LIG1 -0.0000 16 C 245.7110 245.0680 257.9050 C.ar 1 LIG1 -0.0000 17 C 246.2060 246.3550 258.0050 C.ar 1 LIG1 -0.0040 @BOND 1 16 17 ar 2 16 15 ar 3 17 12 ar 4 15 14 ar 5 12 11 1 6 12 13 ar 7 11 1 1 8 14 13 ar 9 2 1 ar 10 2 3 ar 11 1 10 ar 12 3 4 ar 13 10 9 ar 14 4 9 ar 15 4 5 ar 16 9 8 ar 17 5 6 ar 18 8 7 ar 19 6 7 ar @MOLECULE VINA_3174 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 248.8140 248.1260 261.5130 C.3 1 LIG1 0.0340 2 C 247.4680 248.8020 261.5710 C.ar 1 LIG1 0.0150 3 C 247.0660 249.4510 262.7250 C.ar 1 LIG1 0.1350 4 C 245.8220 250.0690 262.7780 C.ar 1 LIG1 0.0370 5 C 244.9870 250.0480 261.6770 C.ar 1 LIG1 0.0030 6 C 245.3770 249.4030 260.5210 C.ar 1 LIG1 0.0030 7 C 246.6230 248.7740 260.4600 C.ar 1 LIG1 0.0380 8 C 247.0450 248.0830 259.2230 C.2 1 LIG1 0.1950 9 O 247.8260 248.6190 258.4630 O.2 1 LIG1 -0.2870 10 C 246.5150 246.7390 258.9130 C.ar 1 LIG1 0.0390 11 C 246.6530 245.7000 259.8360 C.ar 1 LIG1 0.0040 12 C 246.1520 244.4510 259.5410 C.ar 1 LIG1 0.0110 13 C 245.5220 244.2200 258.3290 C.ar 1 LIG1 0.0580 14 CL 244.9020 242.6410 257.9630 Cl 1 LIG1 -0.0820 15 C 245.3870 245.2460 257.4080 C.ar 1 LIG1 0.0110 16 C 245.8790 246.5010 257.6910 C.ar 1 LIG1 0.0040 17 O 247.8860 249.4810 263.8090 O.3 1 LIG1 -0.4680 18 C 247.6100 250.4680 264.8030 C.3 1 LIG1 0.2680 19 C 248.8240 251.3860 264.9630 C.3 1 LIG1 0.0600 20 C 247.3170 249.7910 266.1170 C.2 1 LIG1 0.4040 21 O 248.1600 249.7790 266.9980 O.co2 1 LIG1 -0.2420 22 O 246.2380 249.2530 266.2980 O.co2 1 LIG1 -0.2420 @BOND 1 15 16 ar 2 15 13 ar 3 16 10 ar 4 14 13 1 5 13 12 ar 6 9 8 2 7 10 8 1 8 10 11 ar 9 8 7 1 10 12 11 ar 11 7 6 ar 12 7 2 ar 13 6 5 ar 14 1 2 1 15 2 3 ar 16 5 4 ar 17 3 4 ar 18 3 17 1 19 17 18 1 20 18 19 1 21 18 20 1 22 20 22 ar 23 20 21 ar @MOLECULE VINA_3633 27 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.3720 246.5930 258.9800 C.ar 1 LIG1 -0.0110 2 C 246.6060 245.9480 260.1820 C.ar 1 LIG1 -0.0040 3 C 246.5870 244.5660 260.2490 C.ar 1 LIG1 -0.0000 4 C 246.3460 243.8210 259.1140 C.ar 1 LIG1 0.0030 5 C 246.1150 244.4640 257.8950 C.ar 1 LIG1 0.0390 6 C 246.1300 245.8600 257.8370 C.ar 1 LIG1 -0.0010 7 C 246.3900 248.0990 258.9190 C.3 1 LIG1 0.1240 8 C 247.8110 248.5810 258.6240 C.3 1 LIG1 0.0170 9 C 245.9310 248.6600 260.2400 C.2 1 LIG1 0.3140 10 O 244.8020 248.4480 260.6300 O.2 1 LIG1 -0.2470 11 N 246.7740 249.3980 260.9880 N.am 1 LIG1 -0.1690 12 H 247.6510 249.6300 260.6440 H 1 LIG1 0.3010 13 C 246.3870 249.8290 262.2560 C.ar 1 LIG1 0.3270 14 N 245.1710 250.3210 262.4380 N.ar 1 LIG1 -0.0360 15 C 244.7650 250.7390 263.6210 C.ar 1 LIG1 0.2350 16 C 245.6010 250.6780 264.7210 C.ar 1 LIG1 0.0460 17 C 246.8830 250.1680 264.5710 C.ar 1 LIG1 -0.0110 18 C 247.8210 250.0860 265.7460 C.3 1 LIG1 0.0310 19 C 247.2780 249.7320 263.3180 C.ar 1 LIG1 0.0860 20 C 245.8570 243.6730 256.6750 C.2 1 LIG1 0.1960 21 O 246.7720 243.3940 255.9270 O.2 1 LIG1 -0.2870 22 C 244.4830 243.2220 256.3640 C.ar 1 LIG1 0.0390 23 C 243.4130 244.1120 256.4730 C.ar 1 LIG1 0.0030 24 C 242.1340 243.6860 256.1770 C.ar 1 LIG1 0.0000 25 C 241.9100 242.3780 255.7840 C.ar 1 LIG1 0.0000 26 C 242.9660 241.4900 255.6810 C.ar 1 LIG1 0.0000 27 C 244.2510 241.9030 255.9690 C.ar 1 LIG1 0.0030 @BOND 1 26 25 ar 2 26 27 ar 3 25 24 ar 4 21 20 2 5 27 22 ar 6 24 23 ar 7 22 23 ar 8 22 20 1 9 20 5 1 10 6 5 ar 11 6 1 ar 12 5 4 ar 13 8 7 1 14 7 1 1 15 7 9 1 16 1 2 ar 17 4 3 ar 18 2 3 ar 19 9 10 2 20 9 11 am 21 12 11 1 22 11 13 1 23 13 14 ar 24 13 19 ar 25 14 15 ar 26 19 17 ar 27 15 16 ar 28 17 16 ar 29 17 18 1 @MOLECULE VINA_1993 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 244.3130 249.7400 260.0700 C.3 1 LIG1 0.0720 2 C 245.1950 249.8280 261.2890 C.ar 1 LIG1 0.1210 3 N 244.7830 250.1060 262.4900 N.ar 1 LIG1 -0.2310 4 C 245.8350 250.0990 263.3480 C.ar 1 LIG1 0.0980 5 C 245.9610 250.3210 264.7220 C.ar 1 LIG1 0.0210 6 C 247.1890 250.2420 265.3150 C.ar 1 LIG1 0.0020 7 C 248.3170 249.9430 264.5670 C.ar 1 LIG1 0.0020 8 C 248.2180 249.7200 263.2100 C.ar 1 LIG1 0.0190 9 C 246.9790 249.7950 262.5890 C.ar 1 LIG1 0.0790 10 N 246.5420 249.6330 261.2900 N.ar 1 LIG1 -0.3110 11 C 247.3740 249.3040 260.1300 C.3 1 LIG1 0.1340 12 C 247.1550 247.8640 259.7460 C.ar 1 LIG1 0.0010 13 C 246.5870 247.5540 258.5240 C.ar 1 LIG1 -0.0020 14 C 246.3800 246.2340 258.1730 C.ar 1 LIG1 0.0110 15 C 246.7400 245.2220 259.0450 C.ar 1 LIG1 0.0580 16 C 247.3080 245.5330 260.2680 C.ar 1 LIG1 0.0110 17 CL 246.4800 243.5620 258.6050 Cl 1 LIG1 -0.0820 18 C 247.5140 246.8530 260.6180 C.ar 1 LIG1 -0.0020 @BOND 1 14 13 ar 2 14 15 ar 3 13 12 ar 4 17 15 1 5 15 16 ar 6 12 11 1 7 12 18 ar 8 1 2 1 9 11 10 1 10 16 18 ar 11 2 10 ar 12 2 3 ar 13 10 9 ar 14 3 4 ar 15 9 8 ar 16 9 4 ar 17 8 7 ar 18 4 5 ar 19 7 6 ar 20 5 6 ar @MOLECULE VINA_2335 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 N 246.2070 248.6240 260.0040 N.3 1 LIG1 -0.2160 2 N 245.0090 249.1640 259.3850 N.3 1 LIG1 -0.2660 3 H 245.2310 249.6510 258.5300 H 1 LIG1 0.1370 4 H 244.5110 249.7660 260.0260 H 1 LIG1 0.1370 5 C 247.0530 247.9470 259.0120 C.3 1 LIG1 0.1150 6 C 246.6350 246.5040 258.8960 C.ar 1 LIG1 -0.0050 7 C 246.0300 246.0500 257.7400 C.ar 1 LIG1 -0.0030 8 C 245.6470 244.7250 257.6350 C.ar 1 LIG1 -0.0000 9 C 245.8690 243.8560 258.6840 C.ar 1 LIG1 -0.0000 10 C 246.4750 244.3100 259.8410 C.ar 1 LIG1 -0.0000 11 C 246.8620 245.6330 259.9460 C.ar 1 LIG1 -0.0030 12 C 246.9570 249.6750 260.7050 C.3 1 LIG1 0.1360 13 C 246.9950 249.3620 262.2020 C.3 1 LIG1 0.2270 14 C 245.8540 250.1040 262.9150 C.3 1 LIG1 0.2500 15 O 245.9280 249.8000 264.3130 O.3 1 LIG1 -0.4690 16 C 247.1570 249.8760 264.8920 C.ar 1 LIG1 0.1720 17 C 247.2560 249.9510 266.2730 C.ar 1 LIG1 0.0400 18 C 248.4980 250.0240 266.8750 C.ar 1 LIG1 0.0030 19 C 249.6440 250.0200 266.1040 C.ar 1 LIG1 0.0030 20 C 249.5530 249.9450 264.7270 C.ar 1 LIG1 0.0400 21 C 248.3100 249.8750 264.1160 C.ar 1 LIG1 0.1720 22 O 248.2360 249.8090 262.7580 O.3 1 LIG1 -0.4710 @BOND 1 8 7 ar 2 8 9 ar 3 7 6 ar 4 3 2 1 5 9 10 ar 6 6 5 1 7 6 11 ar 8 5 1 1 9 2 1 1 10 2 4 1 11 10 11 ar 12 1 12 1 13 12 13 1 14 13 22 1 15 13 14 1 16 22 21 1 17 14 15 1 18 21 20 ar 19 21 16 ar 20 15 16 1 21 20 19 ar 22 16 17 ar 23 19 18 ar 24 17 18 ar @MOLECULE VINA_3230 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.5320 248.7630 260.0500 C.3 1 LIG1 0.0470 2 C 245.1680 249.0860 260.1350 C.2 1 LIG1 0.0100 3 C 244.6890 249.7030 261.2450 C.2 1 LIG1 0.1230 4 N 245.4890 250.0160 262.2720 N.ar 1 LIG1 -0.2810 5 C 244.9600 250.6250 263.3420 C.ar 1 LIG1 0.0660 6 C 245.7250 250.9640 264.4100 C.ar 1 LIG1 0.0160 7 C 247.0950 250.6790 264.4070 C.ar 1 LIG1 0.0030 8 C 247.6350 250.0600 263.3200 C.ar 1 LIG1 0.0150 9 C 246.8030 249.7260 262.2340 C.ar 1 LIG1 0.0530 10 C 247.3550 249.0820 261.1140 C.2 1 LIG1 0.0290 11 N 247.0450 248.1300 258.9180 N.pl3 1 LIG1 -0.3130 12 H 247.6550 248.6040 258.3320 H 1 LIG1 0.1520 13 C 246.6810 246.8110 258.6290 C.ar 1 LIG1 0.0490 14 C 247.1090 245.7750 259.4490 C.ar 1 LIG1 0.0150 15 C 246.7470 244.4730 259.1610 C.ar 1 LIG1 0.0130 16 C 245.9600 244.2010 258.0570 C.ar 1 LIG1 0.0680 17 C 245.5300 245.2320 257.2370 C.ar 1 LIG1 0.0690 18 CL 244.5420 244.8860 255.8540 Cl 1 LIG1 -0.0810 19 CL 245.5080 242.5640 257.6980 Cl 1 LIG1 -0.0810 20 C 245.8850 246.5370 257.5240 C.ar 1 LIG1 0.0270 @BOND 1 18 17 1 2 17 20 ar 3 17 16 ar 4 20 13 ar 5 19 16 1 6 16 15 ar 7 12 11 1 8 13 11 1 9 13 14 ar 10 11 1 1 11 15 14 ar 12 1 2 1 13 1 10 1 14 2 3 2 15 10 9 2 16 3 4 1 17 9 4 ar 18 9 8 ar 19 4 5 ar 20 8 7 ar 21 5 6 ar 22 7 6 ar @MOLECULE VINA_2467 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.5250 246.7450 258.9200 C.ar 1 LIG1 0.1990 2 N 246.9710 245.5340 259.0820 N.ar 1 LIG1 -0.2190 3 C 246.2120 244.6680 258.3610 C.ar 1 LIG1 0.0990 4 C 246.2420 243.2840 258.1760 C.ar 1 LIG1 0.0210 5 C 245.3200 242.6850 257.3660 C.ar 1 LIG1 0.0020 6 C 244.3480 243.4380 256.7240 C.ar 1 LIG1 0.0020 7 C 244.2970 244.8050 256.8920 C.ar 1 LIG1 0.0190 8 C 245.2230 245.4310 257.7160 C.ar 1 LIG1 0.0760 9 N 245.4520 246.7410 258.0850 N.ar 1 LIG1 -0.3310 10 H 244.9390 247.5150 257.8030 H 1 LIG1 0.1680 11 S 247.2130 248.1830 259.6740 S.3 1 LIG1 0.1050 12 O 247.8420 248.8450 258.5830 O.3 1 LIG1 -0.2480 13 C 245.7460 249.1170 260.1840 C.3 1 LIG1 0.1450 14 C 245.9420 249.6340 261.5860 C.ar 1 LIG1 0.0730 15 N 247.1560 249.6840 262.0990 N.ar 1 LIG1 -0.2470 16 C 247.3760 250.1350 263.3190 C.ar 1 LIG1 0.0990 17 C 246.3290 250.5620 264.1140 C.ar 1 LIG1 0.0210 18 C 245.0380 250.5180 263.6110 C.ar 1 LIG1 0.0030 19 C 244.8460 250.0450 262.3220 C.ar 1 LIG1 0.0160 @BOND 1 6 7 ar 2 6 5 ar 3 7 8 ar 4 5 4 ar 5 8 9 ar 6 8 3 ar 7 10 9 1 8 9 1 ar 9 4 3 ar 10 3 2 ar 11 12 11 1 12 1 2 ar 13 1 11 1 14 11 13 1 15 13 14 1 16 14 15 ar 17 14 19 ar 18 15 16 ar 19 19 18 ar 20 16 17 ar 21 18 17 ar @MOLECULE VINA_150 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 247.5260 249.9650 264.5090 C.ar 1 LIG1 0.0400 2 C 247.7700 249.9570 263.1340 C.ar 1 LIG1 0.0210 3 C 246.7070 249.9550 262.2460 C.ar 1 LIG1 0.0910 4 C 245.4010 249.9600 262.7250 C.ar 1 LIG1 0.0180 5 C 245.1580 249.9670 264.0870 C.ar 1 LIG1 0.0020 6 C 246.2120 249.9700 264.9790 C.ar 1 LIG1 0.0030 7 C 248.6550 249.9670 265.4630 C.2 1 LIG1 0.1960 8 O 248.4410 249.9220 266.6580 O.2 1 LIG1 -0.2870 9 C 250.0440 250.0230 264.9620 C.ar 1 LIG1 0.0390 10 C 250.7560 251.2230 265.0020 C.ar 1 LIG1 0.0030 11 C 252.0530 251.2690 264.5340 C.ar 1 LIG1 0.0000 12 C 252.6480 250.1280 264.0260 C.ar 1 LIG1 0.0000 13 C 251.9480 248.9340 263.9840 C.ar 1 LIG1 0.0000 14 C 250.6530 248.8730 264.4520 C.ar 1 LIG1 0.0030 15 N 246.9450 249.9470 260.8700 N.pl3 1 LIG1 -0.0960 16 S 246.8710 248.5250 260.0240 S.O2 1 LIG1 0.1360 17 O 247.6000 248.7870 258.8330 O.2 1 LIG1 -0.1470 18 O 245.4860 248.2140 259.9830 O.2 1 LIG1 -0.1470 19 C 247.7610 247.3340 261.0650 C.3 1 LIG1 0.4670 20 F 247.9560 246.1460 260.3510 F 1 LIG1 -0.1710 21 F 249.0000 247.8680 261.4300 F 1 LIG1 -0.1710 @BOND 1 17 16 2 2 18 16 2 3 16 15 1 4 16 19 1 5 20 19 1 6 15 3 1 7 19 21 1 8 3 4 ar 9 3 2 ar 10 4 5 ar 11 2 1 ar 12 13 12 ar 13 13 14 ar 14 12 11 ar 15 5 6 ar 16 14 9 ar 17 1 6 ar 18 1 7 1 19 11 10 ar 20 9 10 ar 21 9 7 1 22 7 8 2 @MOLECULE VINA_2684 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 247.4880 250.1390 262.9830 C.3 1 LIG1 0.2070 2 C 247.3750 249.7120 264.4480 C.3 1 LIG1 0.0250 3 C 248.5060 250.3560 265.2540 C.3 1 LIG1 -0.0730 4 N 249.6640 250.5800 264.3790 N.4 1 LIG1 0.3900 5 C 250.7360 249.6190 264.7170 C.3 1 LIG1 -0.0580 6 C 252.0520 250.4080 264.5260 C.3 1 LIG1 -0.0230 7 C 251.6490 251.8150 265.0390 C.3 1 LIG1 -0.0230 8 C 250.6950 248.4210 263.7680 C.3 1 LIG1 -0.0230 9 C 250.1820 251.9460 264.5800 C.3 1 LIG1 -0.0580 10 C 249.3600 252.6590 265.6560 C.3 1 LIG1 -0.0230 11 H 249.3900 250.4590 263.4150 H 1 LIG1 -0.0800 12 O 247.7540 248.9720 262.1600 O.3 1 LIG1 -0.4450 13 C 247.3490 249.0250 260.8770 C.2 1 LIG1 0.3440 14 O 247.3440 250.0850 260.2830 O.2 1 LIG1 -0.2450 15 C 246.9060 247.7950 260.1930 C.ar 1 LIG1 0.1090 16 C 247.6920 246.6420 260.2390 C.ar 1 LIG1 0.0090 17 C 247.2690 245.4960 259.6030 C.ar 1 LIG1 0.0000 18 C 246.0720 245.4850 258.9070 C.ar 1 LIG1 0.0030 19 C 245.2870 246.6180 258.8480 C.ar 1 LIG1 0.0370 20 C 245.6940 247.7800 259.4870 C.ar 1 LIG1 0.1400 21 O 244.9230 248.8940 259.4310 O.3 1 LIG1 -0.5050 22 H 245.1610 249.5700 260.0800 H 1 LIG1 0.2920 @BOND 1 19 18 ar 2 19 20 ar 3 18 17 ar 4 21 20 1 5 21 22 1 6 20 15 ar 7 17 16 ar 8 15 16 ar 9 15 13 1 10 14 13 2 11 13 12 1 12 12 1 1 13 1 2 1 14 11 4 1 15 8 5 1 16 4 9 1 17 4 5 1 18 4 3 1 19 2 3 1 20 6 5 1 21 6 7 1 22 9 7 1 23 9 10 1 @MOLECULE VINA_2826 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 S 246.8170 248.3700 260.0430 S.O2 1 LIG1 0.0970 2 O 245.5330 248.7750 260.5020 O.2 1 LIG1 -0.1480 3 O 247.5590 249.0970 259.0740 O.2 1 LIG1 -0.1480 4 C 246.6260 246.7400 259.4030 C.ar 1 LIG1 0.1270 5 C 246.9440 245.6480 260.1890 C.ar 1 LIG1 0.0200 6 C 246.7940 244.3680 259.6860 C.ar 1 LIG1 -0.0030 7 C 246.3340 244.1820 258.3960 C.ar 1 LIG1 -0.0220 8 C 246.1780 242.7870 257.8460 C.3 1 LIG1 0.0310 9 C 246.0110 245.2750 257.6120 C.ar 1 LIG1 -0.0030 10 C 246.1600 246.5540 258.1150 C.ar 1 LIG1 0.0200 11 N 247.7800 248.2620 261.3850 N.am 1 LIG1 -0.0420 12 C 247.8060 249.2340 262.2490 C.2 1 LIG1 0.3410 13 O 247.0440 250.3330 262.0510 O.2 1 LIG1 -0.2490 14 N 248.6040 249.1440 263.3610 N.am 1 LIG1 -0.2880 15 H 249.1520 248.3550 263.5040 H 1 LIG1 0.1510 16 C 248.6320 250.2390 264.3350 C.3 1 LIG1 0.0730 17 C 247.5850 249.9950 265.4350 C.3 1 LIG1 0.0200 18 C 248.3570 249.9010 266.7660 C.3 1 LIG1 0.0020 19 C 249.6720 250.6770 266.4970 C.3 1 LIG1 0.0020 20 C 250.0060 250.2890 265.0340 C.3 1 LIG1 0.0200 @BOND 1 9 10 ar 2 9 7 ar 3 8 7 1 4 10 4 ar 5 7 6 ar 6 3 1 2 7 4 1 1 8 4 5 ar 9 6 5 ar 10 1 2 2 11 1 11 1 12 11 12 am 13 13 12 2 14 12 14 am 15 14 15 1 16 14 16 1 17 16 20 1 18 16 17 1 19 20 19 1 20 17 18 1 21 19 18 1 @MOLECULE VINA_503 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 247.2060 247.0220 259.4370 C.ar 1 LIG1 0.1390 2 C 246.5250 247.0220 258.2530 C.ar 1 LIG1 0.0370 3 C 245.8860 245.8500 257.8180 C.ar 1 LIG1 0.0030 4 C 245.1810 245.8110 256.6030 C.ar 1 LIG1 0.0000 5 C 244.5690 244.6590 256.2160 C.ar 1 LIG1 0.0000 6 C 244.6310 243.5120 257.0070 C.ar 1 LIG1 0.0000 7 C 245.3050 243.5120 258.1890 C.ar 1 LIG1 0.0000 8 C 245.9500 244.6840 258.6230 C.ar 1 LIG1 0.0000 9 C 246.6550 244.7210 259.8380 C.ar 1 LIG1 0.0030 10 C 247.2670 245.8700 260.2280 C.ar 1 LIG1 0.0370 11 O 247.8290 248.1560 259.8530 O.3 1 LIG1 -0.4730 12 C 247.8510 248.4030 261.2600 C.3 1 LIG1 0.2290 13 C 247.0260 249.6550 261.5700 C.3 1 LIG1 0.1660 14 N 246.9890 249.8690 263.0180 N.am 1 LIG1 -0.1770 15 N 248.1150 249.9380 263.8330 N.2 1 LIG1 -0.1840 16 C 247.8340 250.1290 265.0670 C.2 1 LIG1 0.0640 17 C 248.8160 250.2510 266.2030 C.3 1 LIG1 0.0490 18 C 246.3260 250.2130 265.1680 C.3 1 LIG1 0.1300 19 C 245.8580 250.0240 263.7390 C.2 1 LIG1 0.2500 20 O 244.7150 250.0150 263.3300 O.2 1 LIG1 -0.2730 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 7 ar 5 3 2 ar 6 3 8 ar 7 7 8 ar 8 2 1 ar 9 8 9 ar 10 1 11 1 11 1 10 ar 12 9 10 ar 13 11 12 1 14 12 13 1 15 13 14 1 16 14 19 am 17 14 15 1 18 20 19 2 19 19 18 1 20 15 16 2 21 16 18 1 22 16 17 1 @MOLECULE VINA_2212 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 N 247.3940 249.6240 261.1480 N.4 1 LIG1 0.3880 2 H 247.8840 248.8020 261.4680 H 1 LIG1 -0.0840 3 H 248.0330 250.4030 261.1070 H 1 LIG1 -0.0840 4 C 246.8390 249.3730 259.8110 C.3 1 LIG1 -0.0570 5 C 245.4240 248.8070 259.9440 C.3 1 LIG1 -0.0230 6 C 247.7250 248.3650 259.0730 C.3 1 LIG1 0.0050 7 C 247.1010 246.9960 259.1520 C.ar 1 LIG1 -0.0240 8 C 247.3870 246.1670 260.2200 C.ar 1 LIG1 -0.0040 9 C 246.8150 244.9110 260.2920 C.ar 1 LIG1 -0.0000 10 C 245.9560 244.4830 259.2970 C.ar 1 LIG1 0.0040 11 C 245.6700 245.3130 258.2290 C.ar 1 LIG1 0.0710 12 C 246.2390 246.5710 258.1590 C.ar 1 LIG1 -0.0010 13 C 244.7350 244.8470 257.1430 C.3 1 LIG1 0.4190 14 F 243.6500 245.7260 257.0530 F 1 LIG1 -0.1660 15 F 244.2680 243.5630 257.4480 F 1 LIG1 -0.1660 16 F 245.4150 244.8180 255.9220 F 1 LIG1 -0.1660 17 C 246.3020 249.9370 262.0800 C.3 1 LIG1 -0.0330 18 C 246.8860 250.3260 263.4390 C.3 1 LIG1 0.1860 19 O 248.1740 249.6790 263.6150 O.3 1 LIG1 -0.4480 20 C 248.9710 250.1590 264.5890 C.2 1 LIG1 0.3410 21 O 248.5580 251.0150 265.3470 O.2 1 LIG1 -0.2450 22 C 250.3490 249.6440 264.7380 C.ar 1 LIG1 0.0760 23 C 251.2280 250.2430 265.6430 C.ar 1 LIG1 0.0060 24 C 252.5130 249.7610 265.7730 C.ar 1 LIG1 0.0000 25 C 252.9290 248.6790 265.0160 C.ar 1 LIG1 0.0000 26 C 252.0640 248.0800 264.1180 C.ar 1 LIG1 0.0000 27 C 250.7760 248.5560 263.9740 C.ar 1 LIG1 0.0060 @BOND 1 16 13 1 2 14 13 1 3 13 15 1 4 13 11 1 5 12 11 ar 6 12 7 ar 7 11 10 ar 8 6 7 1 9 6 4 1 10 7 8 ar 11 10 9 ar 12 4 5 1 13 4 1 1 14 8 9 ar 15 3 1 1 16 1 2 1 17 1 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 27 26 ar 22 27 22 ar 23 26 25 ar 24 20 22 1 25 20 21 2 26 22 23 ar 27 25 24 ar 28 23 24 ar @MOLECULE VINA_3364 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.6900 248.3900 260.1160 C.ar 1 LIG1 0.1720 2 C 245.5540 249.1240 260.4370 C.ar 1 LIG1 0.1720 3 C 245.5200 249.8680 261.6050 C.ar 1 LIG1 0.0370 4 C 246.6170 249.8800 262.4490 C.ar 1 LIG1 -0.0000 5 C 247.7430 249.1460 262.1310 C.ar 1 LIG1 0.0000 6 C 247.7860 248.4060 260.9650 C.ar 1 LIG1 0.0400 7 C 246.5790 250.6900 263.7190 C.3 1 LIG1 0.1570 8 S 248.2220 250.7300 264.5090 S.3 1 LIG1 -0.0420 9 C 247.6750 249.9280 265.9920 C.2 1 LIG1 0.2990 10 O 248.3630 249.6570 266.9570 O.2 1 LIG1 -0.2610 11 N 246.3720 249.6740 265.8580 N.am 1 LIG1 -0.1340 12 C 245.7170 250.0110 264.7600 C.2 1 LIG1 0.2630 13 O 244.5330 249.7970 264.6020 O.2 1 LIG1 -0.2720 14 O 244.4750 249.1110 259.6080 O.3 1 LIG1 -0.4720 15 C 243.6790 250.2970 259.5600 C.3 1 LIG1 0.2060 16 C 242.4080 250.0260 258.7520 C.3 1 LIG1 0.0510 17 O 246.7280 247.6580 258.9700 O.3 1 LIG1 -0.4720 18 C 247.0230 246.2660 259.0970 C.3 1 LIG1 0.2060 19 C 245.9300 245.5860 259.9240 C.3 1 LIG1 0.0470 20 C 246.0200 244.0710 259.7360 C.3 1 LIG1 0.0040 21 C 246.4220 243.7580 258.2930 C.3 1 LIG1 0.0000 22 C 247.3190 242.5190 258.2710 C.3 1 LIG1 0.0000 @BOND 1 22 21 1 2 21 20 1 3 16 15 1 4 17 18 1 5 17 1 1 6 18 19 1 7 15 14 1 8 14 2 1 9 20 19 1 10 1 2 ar 11 1 6 ar 12 2 3 ar 13 6 5 ar 14 3 4 ar 15 5 4 ar 16 4 7 1 17 7 8 1 18 7 12 1 19 8 9 1 20 13 12 2 21 12 11 am 22 11 9 am 23 9 10 2 @MOLECULE VINA_801 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.9400 246.5040 259.7110 C.ar 1 LIG1 0.0360 2 C 246.3740 246.7280 258.4630 C.ar 1 LIG1 0.0030 3 C 245.7440 245.6700 257.7920 C.ar 1 LIG1 0.0000 4 C 245.1590 245.8590 256.5260 C.ar 1 LIG1 0.0000 5 C 244.5570 244.8120 255.9010 C.ar 1 LIG1 0.0000 6 C 244.5090 243.5520 256.4950 C.ar 1 LIG1 0.0000 7 C 245.0650 243.3320 257.7190 C.ar 1 LIG1 0.0000 8 C 245.6970 244.3880 258.3960 C.ar 1 LIG1 0.0000 9 C 246.2800 244.1920 259.6620 C.ar 1 LIG1 0.0000 10 C 246.8910 245.2240 260.2970 C.ar 1 LIG1 0.0030 11 C 247.6030 247.6070 260.4210 C.2 1 LIG1 0.1930 12 O 248.4650 247.3690 261.2400 O.2 1 LIG1 -0.2890 13 C 247.2130 249.0340 260.1290 C.3 1 LIG1 0.1620 14 N 246.2960 249.5100 261.1650 N.pl3 1 LIG1 -0.2820 15 C 244.9490 249.5530 261.0880 C.3 1 LIG1 0.1860 16 N 244.4790 250.0400 262.2040 N.pl3 1 LIG1 -0.3140 17 H 243.5400 250.1780 262.4050 H 1 LIG1 0.1480 18 C 245.4990 250.3170 263.0290 C.2 1 LIG1 0.0750 19 C 246.6450 249.9920 262.4000 C.2 1 LIG1 0.0790 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 4 3 ar 5 7 8 ar 6 3 8 ar 7 3 2 ar 8 8 9 ar 9 2 1 ar 10 9 10 ar 11 1 10 ar 12 1 11 1 13 13 11 1 14 13 14 1 15 11 12 2 16 15 14 1 17 15 16 1 18 14 19 1 19 16 17 1 20 16 18 1 21 19 18 2 @MOLECULE VINA_3011 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 N 247.6040 249.7170 261.7000 N.pl3 1 LIG1 -0.1990 2 H 248.3440 250.3070 261.4860 H 1 LIG1 0.2980 3 C 247.3180 248.6270 260.8740 C.ar 1 LIG1 0.1360 4 C 248.0410 247.4480 261.0030 C.ar 1 LIG1 0.0400 5 C 247.7530 246.3690 260.1880 C.ar 1 LIG1 -0.0010 6 C 246.7530 246.4680 259.2370 C.ar 1 LIG1 -0.0220 7 C 246.0360 247.6420 259.1020 C.ar 1 LIG1 -0.0010 8 C 246.3150 248.7210 259.9170 C.ar 1 LIG1 0.0400 9 C 246.4440 245.2920 258.3470 C.3 1 LIG1 0.0260 10 C 246.4930 244.0030 259.1710 C.3 1 LIG1 0.0050 11 C 247.1180 242.8870 258.3310 C.3 1 LIG1 0.0000 12 C 246.5120 242.9080 256.9250 C.3 1 LIG1 0.0000 13 C 246.8330 249.9550 262.8230 C.ar 1 LIG1 0.3320 14 C 247.4510 250.1080 264.0770 C.ar 1 LIG1 0.1620 15 C 246.6480 250.3530 265.1990 C.ar 1 LIG1 0.0180 16 C 245.2780 250.4240 265.0220 C.ar 1 LIG1 0.0510 17 C 244.7440 250.2620 263.7560 C.ar 1 LIG1 0.2360 18 N 245.5160 250.0370 262.7110 N.ar 1 LIG1 -0.0360 19 C 248.9120 250.0170 264.2080 C.2 1 LIG1 0.3950 20 O 249.5410 250.9380 264.7120 O.co2 1 LIG1 -0.2400 21 O 249.5010 249.0190 263.8140 O.co2 1 LIG1 -0.2400 @BOND 1 12 11 1 2 11 10 1 3 9 10 1 4 9 6 1 5 7 6 ar 6 7 8 ar 7 6 5 ar 8 8 3 ar 9 5 4 ar 10 3 4 ar 11 3 1 1 12 2 1 1 13 1 13 1 14 18 13 ar 15 18 17 ar 16 13 14 ar 17 17 16 ar 18 21 19 ar 19 14 19 1 20 14 15 ar 21 19 20 ar 22 16 15 ar @MOLECULE VINA_1992 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 244.3120 249.7290 260.0670 C.3 1 LIG1 0.0720 2 C 245.1890 249.8240 261.2870 C.ar 1 LIG1 0.1210 3 N 244.7720 250.1050 262.4860 N.ar 1 LIG1 -0.2310 4 C 245.8220 250.1040 263.3490 C.ar 1 LIG1 0.0980 5 C 246.9690 249.8020 262.5950 C.ar 1 LIG1 0.0790 6 C 248.2060 249.7320 263.2200 C.ar 1 LIG1 0.0190 7 C 248.3000 249.9610 264.5760 C.ar 1 LIG1 0.0020 8 C 247.1680 250.2580 265.3190 C.ar 1 LIG1 0.0020 9 C 245.9430 250.3310 264.7220 C.ar 1 LIG1 0.0210 10 N 246.5370 249.6340 261.2940 N.ar 1 LIG1 -0.3110 11 C 247.3740 249.3050 260.1380 C.3 1 LIG1 0.1340 12 C 247.1700 247.8600 259.7660 C.ar 1 LIG1 0.0010 13 C 247.5280 246.8600 260.6510 C.ar 1 LIG1 -0.0020 14 C 247.3350 245.5340 260.3110 C.ar 1 LIG1 0.0110 15 C 246.7830 245.2070 259.0850 C.ar 1 LIG1 0.0580 16 CL 246.5420 243.5420 258.6580 Cl 1 LIG1 -0.0820 17 C 246.4260 246.2080 258.2000 C.ar 1 LIG1 0.0110 18 C 246.6180 247.5340 258.5400 C.ar 1 LIG1 -0.0020 @BOND 1 17 18 ar 2 17 15 ar 3 18 12 ar 4 16 15 1 5 15 14 ar 6 12 11 1 7 12 13 ar 8 1 2 1 9 11 10 1 10 14 13 ar 11 2 10 ar 12 2 3 ar 13 10 5 ar 14 3 4 ar 15 5 6 ar 16 5 4 ar 17 6 7 ar 18 4 9 ar 19 7 8 ar 20 9 8 ar @MOLECULE VINA_4281 23 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 245.8450 249.5520 260.2120 C.3 1 LIG1 0.1420 2 C 245.8980 249.6970 261.7110 C.ar 1 LIG1 0.0030 3 C 247.1160 249.7120 262.3540 C.ar 1 LIG1 0.0180 4 C 247.1630 249.8460 263.7380 C.ar 1 LIG1 0.0990 5 N 248.1830 249.8970 264.6590 N.ar 1 LIG1 -0.2300 6 N 247.5780 250.0430 265.9150 N.ar 1 LIG1 -0.0640 7 N 246.2990 250.0770 265.7730 N.ar 1 LIG1 -0.1290 8 C 249.6180 249.8140 264.3790 C.3 1 LIG1 0.1550 9 C 245.9700 249.9630 264.4720 C.ar 1 LIG1 0.1220 10 C 244.7440 249.9440 263.7940 C.ar 1 LIG1 0.0220 11 C 244.7190 249.8170 262.4360 C.ar 1 LIG1 -0.0010 12 C 246.1520 248.1250 259.8350 C.ar 1 LIG1 0.0020 13 C 247.4370 247.7680 259.4740 C.ar 1 LIG1 -0.0010 14 C 247.7190 246.4590 259.1270 C.ar 1 LIG1 0.0110 15 C 246.7140 245.5090 259.1390 C.ar 1 LIG1 0.0580 16 C 245.4280 245.8670 259.5010 C.ar 1 LIG1 0.0110 17 CL 247.0670 243.8660 258.7040 Cl 1 LIG1 -0.0820 18 C 245.1480 247.1760 259.8470 C.ar 1 LIG1 -0.0010 19 N 244.5040 249.9060 259.7350 N.ar 1 LIG1 -0.1840 20 N 243.5890 249.0560 259.0960 N.ar 1 LIG1 -0.1530 21 C 242.5240 249.7720 258.8430 C.ar 1 LIG1 0.2180 22 N 242.7210 251.0130 259.2850 N.ar 1 LIG1 -0.2030 23 C 243.9080 251.1060 259.8280 C.ar 1 LIG1 0.1860 @BOND 1 17 15 1 2 21 20 ar 3 21 22 ar 4 20 19 ar 5 14 15 ar 6 14 13 ar 7 15 16 ar 8 22 23 ar 9 13 12 ar 10 16 18 ar 11 19 23 ar 12 19 1 1 13 12 18 ar 14 12 1 1 15 1 2 1 16 2 3 ar 17 2 11 ar 18 3 4 ar 19 11 10 ar 20 4 9 ar 21 4 5 ar 22 10 9 ar 23 8 5 1 24 9 7 ar 25 5 6 ar 26 7 6 ar @MOLECULE VINA_2643 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.8730 248.9430 260.8750 C.ar 1 LIG1 0.0350 2 C 247.6100 249.2640 262.0180 C.ar 1 LIG1 0.0100 3 C 247.0180 250.0080 263.0330 C.ar 1 LIG1 0.0870 4 C 245.6890 250.4410 262.8990 C.ar 1 LIG1 0.1430 5 C 244.9670 250.1210 261.7550 C.ar 1 LIG1 0.0370 6 C 245.5480 249.3820 260.7510 C.ar 1 LIG1 0.0060 7 C 247.7870 250.3490 264.2460 C.2 1 LIG1 0.2490 8 N 248.8510 251.1750 264.1590 N.am 1 LIG1 -0.3030 9 H 249.1080 251.5450 263.3010 H 1 LIG1 0.1500 10 O 247.4640 249.8850 265.3220 O.2 1 LIG1 -0.2700 11 C 249.6150 251.5120 265.3620 C.3 1 LIG1 0.0690 12 C 251.0910 251.6840 264.9980 C.3 1 LIG1 -0.0380 13 N 251.5200 250.6160 264.0580 N.4 1 LIG1 0.3890 14 C 252.7220 251.1800 263.3900 C.3 1 LIG1 -0.0770 15 C 252.3760 252.6670 263.1590 C.3 1 LIG1 -0.0250 16 H 250.7960 250.4290 263.3820 H 1 LIG1 -0.0800 17 C 251.3030 252.9980 264.2170 C.3 1 LIG1 -0.0210 18 C 251.8690 249.3930 264.7940 C.3 1 LIG1 -0.0770 19 C 251.2820 248.1780 264.0740 C.3 1 LIG1 -0.0250 20 O 245.1120 251.1720 263.8830 O.3 1 LIG1 -0.4710 21 C 244.1310 250.5130 264.6880 C.3 1 LIG1 0.2530 22 C 247.4900 248.1540 259.8020 C.2 1 LIG1 0.1730 23 O 247.7330 248.6690 258.7320 O.2 1 LIG1 -0.2910 24 C 247.8230 246.7010 260.0310 C.3 1 LIG1 0.0690 25 C 246.7690 245.8240 259.3540 C.3 1 LIG1 0.0080 26 C 246.3140 244.7310 260.3250 C.3 1 LIG1 0.0010 @BOND 1 23 22 2 2 25 24 1 3 25 26 1 4 22 24 1 5 22 1 1 6 6 1 ar 7 6 5 ar 8 1 2 ar 9 5 4 ar 10 2 3 ar 11 4 3 ar 12 4 20 1 13 3 7 1 14 15 14 1 15 15 17 1 16 9 8 1 17 16 13 1 18 14 13 1 19 20 21 1 20 13 18 1 21 13 12 1 22 19 18 1 23 8 7 am 24 8 11 1 25 17 12 1 26 7 10 2 27 12 11 1 @MOLECULE VINA_766 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 247.5550 250.4560 263.9390 C.ar 1 LIG1 0.0890 2 C 247.1660 249.7650 262.7790 C.ar 1 LIG1 0.0550 3 C 245.8380 249.7920 262.3750 C.ar 1 LIG1 0.0150 4 C 244.9050 250.4940 263.1130 C.ar 1 LIG1 0.0010 5 C 245.2860 251.1770 264.2580 C.ar 1 LIG1 0.0000 6 C 246.6000 251.1610 264.6740 C.ar 1 LIG1 0.0080 7 N 248.1060 249.0580 262.0380 N.pl3 1 LIG1 -0.3120 8 H 249.0280 249.0200 262.3350 H 1 LIG1 0.1520 9 C 247.7200 248.4000 260.8670 C.ar 1 LIG1 0.0480 10 C 247.6670 249.0950 259.6650 C.ar 1 LIG1 0.0150 11 C 247.2910 248.4390 258.5080 C.ar 1 LIG1 0.0010 12 C 246.9590 247.0970 258.5480 C.ar 1 LIG1 0.0040 13 C 247.0080 246.4050 259.7440 C.ar 1 LIG1 0.0730 14 C 247.3860 247.0530 260.9030 C.ar 1 LIG1 0.0180 15 C 246.6460 244.9420 259.7830 C.3 1 LIG1 0.4190 16 F 246.8960 244.4350 261.0620 F 1 LIG1 -0.1660 17 F 245.2890 244.7900 259.4770 F 1 LIG1 -0.1660 18 F 247.4160 244.2460 258.8460 F 1 LIG1 -0.1660 19 C 248.9610 250.4350 264.3770 C.2 1 LIG1 0.3430 20 O 249.5050 251.4650 264.7220 O.2 1 LIG1 -0.2450 21 O 249.6450 249.2730 264.3950 O.3 1 LIG1 -0.4350 22 C 250.9490 249.2840 265.0330 C.3 1 LIG1 0.2920 23 C 252.0230 249.3020 263.9770 C.2 1 LIG1 0.2640 24 O 252.5020 248.2600 263.5810 O.2 1 LIG1 -0.2710 25 N 252.4520 250.4750 263.4720 N.am 1 LIG1 -0.3260 26 H 253.1430 250.4860 262.7910 H 1 LIG1 0.1450 27 H 252.0690 251.3080 263.7870 H 1 LIG1 0.1450 @BOND 1 11 12 ar 2 11 10 ar 3 12 13 ar 4 18 15 1 5 17 15 1 6 10 9 ar 7 13 15 1 8 13 14 ar 9 15 16 1 10 9 14 ar 11 9 7 1 12 7 8 1 13 7 2 1 14 3 2 ar 15 3 4 ar 16 2 1 ar 17 26 25 1 18 4 5 ar 19 25 27 1 20 25 23 am 21 24 23 2 22 1 19 1 23 1 6 ar 24 23 22 1 25 5 6 ar 26 19 21 1 27 19 20 2 28 21 22 1 @MOLECULE VINA_3466 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.9800 248.1300 259.8660 C.2 1 LIG1 0.2060 2 O 247.3290 248.6020 258.8040 O.2 1 LIG1 -0.2840 3 S 247.9420 248.3660 261.2630 S.3 1 LIG1 -0.0790 4 C 247.0430 249.7340 262.0370 C.3 1 LIG1 0.0420 5 C 247.6310 250.0130 263.4200 C.3 1 LIG1 -0.0650 6 N 246.5610 249.9750 264.4250 N.4 1 LIG1 0.3880 7 H 245.9880 249.1570 264.2750 H 1 LIG1 -0.0800 8 C 245.7300 251.1810 264.3020 C.3 1 LIG1 -0.0770 9 C 244.2810 250.8390 264.6520 C.3 1 LIG1 -0.0230 10 C 243.4990 252.1290 264.9060 C.3 1 LIG1 -0.0020 11 C 247.1510 249.9200 265.7680 C.3 1 LIG1 -0.0770 12 C 248.6750 250.0000 265.6590 C.3 1 LIG1 -0.0230 13 C 249.2570 250.4780 266.9920 C.3 1 LIG1 -0.0020 14 C 245.7030 247.3360 259.9560 C.3 1 LIG1 0.1130 15 C 245.8270 246.0900 259.1180 C.ar 1 LIG1 -0.0110 16 C 246.1360 244.8820 259.7140 C.ar 1 LIG1 -0.0040 17 C 246.2490 243.7390 258.9450 C.ar 1 LIG1 -0.0000 18 C 246.0550 243.8040 257.5780 C.ar 1 LIG1 -0.0000 19 C 245.7460 245.0130 256.9810 C.ar 1 LIG1 -0.0000 20 C 245.6280 246.1550 257.7510 C.ar 1 LIG1 -0.0040 21 C 244.5550 248.1710 259.4480 C.ar 1 LIG1 -0.0110 22 C 243.6430 247.6250 258.5650 C.ar 1 LIG1 -0.0040 23 C 242.5890 248.3910 258.1000 C.ar 1 LIG1 -0.0000 24 C 242.4510 249.7000 258.5150 C.ar 1 LIG1 -0.0000 25 C 243.3640 250.2470 259.3980 C.ar 1 LIG1 -0.0000 26 C 244.4130 249.4790 259.8680 C.ar 1 LIG1 -0.0040 @BOND 1 19 18 ar 2 19 20 ar 3 18 17 ar 4 20 15 ar 5 23 24 ar 6 23 22 ar 7 24 25 ar 8 22 21 ar 9 2 1 2 10 17 16 ar 11 15 16 ar 12 15 14 1 13 25 26 ar 14 21 26 ar 15 21 14 1 16 1 14 1 17 1 3 1 18 3 4 1 19 4 5 1 20 5 6 1 21 7 6 1 22 8 6 1 23 8 9 1 24 6 11 1 25 9 10 1 26 12 11 1 27 12 13 1 @MOLECULE VINA_1474 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 247.4340 249.5620 261.2040 N.4 1 LIG1 0.3870 2 H 248.0800 250.2160 260.7850 H 1 LIG1 -0.0800 3 C 246.2160 249.4840 260.3860 C.3 1 LIG1 -0.0770 4 C 244.9870 249.5990 261.2880 C.3 1 LIG1 -0.0250 5 C 247.0860 250.0140 262.5570 C.3 1 LIG1 -0.0770 6 C 247.9580 249.2810 263.5790 C.3 1 LIG1 -0.0180 7 C 248.7950 250.2980 264.3560 C.3 1 LIG1 0.0240 8 C 250.1670 249.7280 264.6120 C.ar 1 LIG1 -0.0220 9 C 251.0150 250.3440 265.5130 C.ar 1 LIG1 -0.0040 10 C 252.2720 249.8220 265.7470 C.ar 1 LIG1 -0.0000 11 C 252.6830 248.6810 265.0820 C.ar 1 LIG1 -0.0000 12 C 251.8370 248.0680 264.1770 C.ar 1 LIG1 -0.0000 13 C 250.5780 248.5880 263.9450 C.ar 1 LIG1 -0.0040 14 C 248.0610 248.2360 261.2760 C.3 1 LIG1 -0.0770 15 C 247.8270 247.4880 259.9620 C.3 1 LIG1 -0.0180 16 C 247.4820 246.0270 260.2620 C.3 1 LIG1 0.0240 17 C 246.6650 245.4620 259.1280 C.ar 1 LIG1 -0.0220 18 C 246.1430 246.3050 258.1650 C.ar 1 LIG1 -0.0040 19 C 245.3950 245.7880 257.1240 C.ar 1 LIG1 -0.0000 20 C 245.1680 244.4260 257.0470 C.ar 1 LIG1 -0.0000 21 C 245.6900 243.5830 258.0100 C.ar 1 LIG1 -0.0000 22 C 246.4420 244.1010 259.0480 C.ar 1 LIG1 -0.0040 @BOND 1 20 19 ar 2 20 21 ar 3 19 18 ar 4 21 22 ar 5 18 17 ar 6 22 17 ar 7 17 16 1 8 15 16 1 9 15 14 1 10 3 1 1 11 3 4 1 12 2 1 1 13 1 14 1 14 1 5 1 15 5 6 1 16 6 7 1 17 13 12 ar 18 13 8 ar 19 12 11 ar 20 7 8 1 21 8 9 ar 22 11 10 ar 23 9 10 ar @MOLECULE VINA_3701 26 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.7660 249.4890 259.6450 C.3 1 LIG1 -0.0150 2 C 247.5220 248.2320 259.2110 C.3 1 LIG1 -0.0810 3 N 246.6360 247.3810 258.4030 N.4 1 LIG1 0.3880 4 H 245.7930 247.8910 258.1800 H 1 LIG1 -0.0840 5 H 247.1070 247.1190 257.5510 H 1 LIG1 -0.0840 6 C 246.2910 246.1730 259.1640 C.3 1 LIG1 -0.0380 7 C 247.3480 245.9310 260.2430 C.3 1 LIG1 -0.0190 8 C 246.2450 244.9900 258.2320 C.ar 1 LIG1 -0.0420 9 C 245.6700 245.1170 256.9820 C.ar 1 LIG1 -0.0060 10 C 245.6310 244.0310 256.1250 C.ar 1 LIG1 -0.0000 11 C 246.1610 242.8190 256.5220 C.ar 1 LIG1 -0.0000 12 C 246.7320 242.6900 257.7750 C.ar 1 LIG1 -0.0000 13 C 246.7730 243.7760 258.6300 C.ar 1 LIG1 -0.0060 14 C 245.5340 249.0880 260.4580 C.3 1 LIG1 0.0420 15 C 244.3010 249.6830 259.8300 C.ar 1 LIG1 -0.0180 16 C 243.4370 248.8810 259.1070 C.ar 1 LIG1 -0.0040 17 C 242.3010 249.4270 258.5370 C.ar 1 LIG1 -0.0000 18 C 242.0360 250.7760 258.6800 C.ar 1 LIG1 -0.0000 19 C 242.9040 251.5790 259.3970 C.ar 1 LIG1 -0.0000 20 C 244.0350 251.0320 259.9730 C.ar 1 LIG1 -0.0040 21 C 245.6750 249.6000 261.8680 C.ar 1 LIG1 -0.0180 22 C 246.9130 249.9960 262.3400 C.ar 1 LIG1 -0.0040 23 C 247.0400 250.4700 263.6320 C.ar 1 LIG1 -0.0000 24 C 245.9320 250.5390 264.4570 C.ar 1 LIG1 -0.0000 25 C 244.6960 250.1380 263.9860 C.ar 1 LIG1 -0.0000 26 C 244.5670 249.6690 262.6920 C.ar 1 LIG1 -0.0040 @BOND 1 10 11 ar 2 10 9 ar 3 11 12 ar 4 9 8 ar 5 5 3 1 6 12 13 ar 7 4 3 1 8 8 13 ar 9 8 6 1 10 3 6 1 11 3 2 1 12 17 18 ar 13 17 16 ar 14 18 19 ar 15 16 15 ar 16 6 7 1 17 2 1 1 18 19 20 ar 19 1 14 1 20 15 20 ar 21 15 14 1 22 14 21 1 23 21 22 ar 24 21 26 ar 25 22 23 ar 26 26 25 ar 27 23 24 ar 28 25 24 ar @MOLECULE VINA_755 24 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.6160 249.5110 261.9200 C.ar 1 LIG1 0.1350 2 C 246.5140 248.9360 260.6610 C.ar 1 LIG1 0.0160 3 C 245.3720 249.1310 259.9060 C.ar 1 LIG1 -0.0010 4 C 244.3300 249.8880 260.4090 C.ar 1 LIG1 -0.0000 5 C 244.4300 250.4600 261.6630 C.ar 1 LIG1 0.0030 6 C 245.5720 250.2730 262.4190 C.ar 1 LIG1 0.0370 7 O 247.7390 249.3250 262.6630 O.3 1 LIG1 -0.4780 8 C 247.9460 250.2200 263.7580 C.3 1 LIG1 0.1850 9 C 249.0920 249.7000 264.6300 C.3 1 LIG1 -0.0140 10 C 248.7580 249.9350 266.1040 C.3 1 LIG1 -0.0190 11 N 250.3290 250.4130 264.2880 N.4 1 LIG1 0.3910 12 C 250.3450 251.7150 264.9680 C.3 1 LIG1 -0.0770 13 C 251.5950 252.4950 264.5490 C.3 1 LIG1 -0.0230 14 C 252.8420 251.6980 264.9390 C.3 1 LIG1 -0.0040 15 C 252.7780 250.3150 264.2850 C.3 1 LIG1 -0.0230 16 C 251.4860 249.6160 264.7120 C.3 1 LIG1 -0.0770 17 H 250.3680 250.5570 263.2900 H 1 LIG1 -0.0800 18 C 247.6450 248.1060 260.1140 C.3 1 LIG1 0.0560 19 C 247.1140 246.7750 259.6470 C.ar 1 LIG1 -0.0180 20 C 247.1080 245.6920 260.5070 C.ar 1 LIG1 -0.0040 21 C 246.6170 244.4730 260.0770 C.ar 1 LIG1 -0.0000 22 C 246.1390 244.3350 258.7880 C.ar 1 LIG1 -0.0000 23 C 246.1420 245.4180 257.9300 C.ar 1 LIG1 -0.0000 24 C 246.6290 246.6380 258.3590 C.ar 1 LIG1 -0.0040 @BOND 1 23 24 ar 2 23 22 ar 3 24 19 ar 4 22 21 ar 5 19 18 1 6 19 20 ar 7 3 4 ar 8 3 2 ar 9 21 20 ar 10 18 2 1 11 4 5 ar 12 2 1 ar 13 5 6 ar 14 1 6 ar 15 1 7 1 16 7 8 1 17 17 11 1 18 8 9 1 19 15 16 1 20 15 14 1 21 11 9 1 22 11 16 1 23 11 12 1 24 13 14 1 25 13 12 1 26 9 10 1 @MOLECULE VINA_546 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.2210 250.0620 262.5080 C.ar 1 LIG1 0.0180 2 C 245.1070 249.8940 261.7820 C.ar 1 LIG1 0.0030 3 C 245.2750 249.1950 260.6110 C.ar 1 LIG1 0.0100 4 C 246.5650 248.7870 260.4050 C.ar 1 LIG1 0.0680 5 S 247.5620 249.3330 261.7470 S.2 1 LIG1 -0.0870 6 C 247.0390 248.0240 259.2490 C.2 1 LIG1 0.2020 7 O 247.7660 248.5510 258.4280 O.2 1 LIG1 -0.2860 8 C 246.6340 246.6120 259.0790 C.ar 1 LIG1 0.0400 9 C 246.8780 245.6850 260.0930 C.ar 1 LIG1 0.0030 10 C 246.4970 244.3700 259.9280 C.ar 1 LIG1 0.0000 11 C 245.8740 243.9680 258.7590 C.ar 1 LIG1 0.0000 12 C 245.6320 244.8810 257.7480 C.ar 1 LIG1 0.0000 13 C 246.0030 246.2010 257.9020 C.ar 1 LIG1 0.0030 14 C 246.2800 250.7980 263.8220 C.3 1 LIG1 0.1320 15 C 247.7230 250.8170 264.3320 C.3 1 LIG1 0.0170 16 C 245.4020 250.1000 264.8280 C.2 1 LIG1 0.3690 17 O 244.2060 250.3370 264.8610 O.co2 1 LIG1 -0.2450 18 O 245.8870 249.2980 265.6100 O.co2 1 LIG1 -0.2450 @BOND 1 12 13 ar 2 12 11 ar 3 13 8 ar 4 7 6 2 5 11 10 ar 6 8 6 1 7 8 9 ar 8 6 4 1 9 10 9 ar 10 4 3 ar 11 4 5 ar 12 3 2 ar 13 5 1 ar 14 2 1 ar 15 1 14 1 16 14 15 1 17 14 16 1 18 16 17 ar 19 16 18 ar @MOLECULE VINA_1166 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 247.0410 249.6280 262.6340 C.3 1 LIG1 0.0940 2 N 248.4000 249.3000 263.0750 N.am 1 LIG1 -0.3000 3 H 248.9300 248.6590 262.5760 H 1 LIG1 0.1500 4 C 248.9110 249.8880 264.1740 C.2 1 LIG1 0.2470 5 O 248.2450 250.6920 264.7990 O.2 1 LIG1 -0.2700 6 C 250.2820 249.5590 264.6180 C.ar 1 LIG1 0.0720 7 C 250.9180 250.3300 265.5920 C.ar 1 LIG1 0.1030 8 N 252.1380 250.0380 265.9870 N.ar 1 LIG1 -0.2420 9 C 252.8060 249.0150 265.4870 C.ar 1 LIG1 0.0990 10 C 252.2460 248.2020 264.5180 C.ar 1 LIG1 0.0210 11 C 250.9620 248.4630 264.0730 C.ar 1 LIG1 0.0080 12 C 247.0700 250.0430 261.1620 C.3 1 LIG1 0.0490 13 C 246.1360 249.1620 260.3720 C.ar 1 LIG1 -0.0050 14 C 246.4120 247.8030 259.8970 C.ar 1 LIG1 0.0110 15 C 247.5080 246.9450 259.9980 C.ar 1 LIG1 0.0010 16 C 247.4510 245.7030 259.4310 C.ar 1 LIG1 0.0000 17 C 246.3110 245.2880 258.7560 C.ar 1 LIG1 0.0010 18 C 245.2180 246.1200 258.6440 C.ar 1 LIG1 0.0150 19 C 245.2550 247.3890 259.2150 C.ar 1 LIG1 0.0480 20 N 244.3520 248.4260 259.2770 N.ar 1 LIG1 -0.3120 21 H 243.4640 248.4160 258.8880 H 1 LIG1 0.1520 22 C 244.8930 249.4720 259.9750 C.ar 1 LIG1 0.0580 @BOND 1 18 17 ar 2 18 19 ar 3 17 16 ar 4 21 20 1 5 19 20 ar 6 19 14 ar 7 20 22 ar 8 16 15 ar 9 14 15 ar 10 14 13 ar 11 22 13 ar 12 13 12 1 13 12 1 1 14 3 2 1 15 1 2 1 16 2 4 am 17 11 10 ar 18 11 6 ar 19 4 6 1 20 4 5 2 21 10 9 ar 22 6 7 ar 23 9 8 ar 24 7 8 ar @MOLECULE VINA_741 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 245.8090 250.2050 262.6380 C.ar 1 LIG1 0.0180 2 C 244.7530 249.8990 261.8700 C.ar 1 LIG1 0.0030 3 C 245.0500 249.2030 260.7250 C.ar 1 LIG1 0.0100 4 C 246.3850 248.9390 260.5810 C.ar 1 LIG1 0.0680 5 S 247.2550 249.6190 261.9500 S.2 1 LIG1 -0.0870 6 C 246.9930 248.2140 259.4640 C.2 1 LIG1 0.2020 7 O 247.7460 248.7920 258.7020 O.2 1 LIG1 -0.2860 8 C 246.6920 246.7810 259.2590 C.ar 1 LIG1 0.0400 9 C 246.9570 245.8570 260.2730 C.ar 1 LIG1 0.0030 10 C 246.6680 244.5220 260.0780 C.ar 1 LIG1 0.0000 11 C 246.1280 244.0960 258.8780 C.ar 1 LIG1 0.0000 12 C 245.8630 245.0070 257.8690 C.ar 1 LIG1 0.0000 13 C 246.1420 246.3450 258.0520 C.ar 1 LIG1 0.0030 14 C 245.7270 250.9690 263.9340 C.3 1 LIG1 0.1320 15 C 244.2690 251.0310 264.3980 C.3 1 LIG1 0.0170 16 C 246.5560 250.2710 264.9810 C.2 1 LIG1 0.3690 17 O 246.1040 249.3070 265.5740 O.co2 1 LIG1 -0.2450 18 O 247.6800 250.6720 265.2380 O.co2 1 LIG1 -0.2450 @BOND 1 12 13 ar 2 12 11 ar 3 13 8 ar 4 7 6 2 5 11 10 ar 6 8 6 1 7 8 9 ar 8 6 4 1 9 10 9 ar 10 4 3 ar 11 4 5 ar 12 3 2 ar 13 2 1 ar 14 5 1 ar 15 1 14 1 16 14 15 1 17 14 16 1 18 16 18 ar 19 16 17 ar @MOLECULE VINA_789 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.2640 244.7640 258.7090 C.ar 1 LIG1 0.1500 2 C 245.9250 245.7980 257.8500 C.ar 1 LIG1 0.0370 3 C 246.3260 247.0900 258.1330 C.ar 1 LIG1 -0.0010 4 C 247.0780 247.3480 259.2660 C.ar 1 LIG1 -0.0180 5 C 247.4170 246.3180 260.1230 C.ar 1 LIG1 -0.0010 6 C 247.0120 245.0260 259.8480 C.ar 1 LIG1 0.0370 7 C 247.5210 248.7560 259.5700 C.3 1 LIG1 0.0530 8 C 246.7760 249.2680 260.7770 C.ar 1 LIG1 -0.0180 9 C 247.4670 249.5810 261.9330 C.ar 1 LIG1 -0.0040 10 C 246.7830 250.0510 263.0390 C.ar 1 LIG1 -0.0000 11 C 245.4120 250.2070 262.9890 C.ar 1 LIG1 -0.0000 12 C 244.7220 249.8940 261.8330 C.ar 1 LIG1 -0.0000 13 C 245.4050 249.4290 260.7250 C.ar 1 LIG1 -0.0040 14 O 245.8640 243.4930 258.4350 O.3 1 LIG1 -0.4100 15 C 246.7610 242.6850 257.8390 C.2 1 LIG1 0.4030 16 N 247.5040 241.8400 258.5800 N.am 1 LIG1 -0.2950 17 H 247.3930 241.8150 259.5440 H 1 LIG1 0.1480 18 H 248.1490 241.2560 258.1510 H 1 LIG1 0.1480 19 O 246.8980 242.7150 256.6320 O.2 1 LIG1 -0.2260 @BOND 1 19 15 2 2 15 14 1 3 15 16 am 4 2 3 ar 5 2 1 ar 6 3 4 ar 7 18 16 1 8 14 1 1 9 16 17 1 10 1 6 ar 11 4 7 1 12 4 5 ar 13 7 8 1 14 6 5 ar 15 13 8 ar 16 13 12 ar 17 8 9 ar 18 12 11 ar 19 9 10 ar 20 11 10 ar @MOLECULE VINA_259 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 247.7990 249.6720 261.7610 N.pl3 1 LIG1 -0.3320 2 H 248.6890 250.0500 261.8290 H 1 LIG1 0.1470 3 C 246.8800 249.8760 262.7800 C.ar 1 LIG1 0.0510 4 C 247.3200 250.1100 264.0950 C.ar 1 LIG1 0.0930 5 C 246.3820 250.3130 265.1110 C.ar 1 LIG1 0.0080 6 C 245.0360 250.2790 264.8200 C.ar 1 LIG1 0.0000 7 C 244.6050 250.0550 263.5210 C.ar 1 LIG1 0.0010 8 C 245.5170 249.8500 262.5070 C.ar 1 LIG1 0.0150 9 C 248.7590 250.1380 264.3980 C.2 1 LIG1 0.3890 10 O 249.2420 251.0970 264.9860 O.co2 1 LIG1 -0.2400 11 O 249.4750 249.2060 264.0600 O.co2 1 LIG1 -0.2400 12 C 247.4240 248.8860 260.5840 C.3 1 LIG1 0.0920 13 C 248.0060 247.4770 260.7050 C.3 1 LIG1 0.0480 14 C 247.1970 246.5240 259.8620 C.ar 1 LIG1 -0.0210 15 C 246.9110 245.2560 260.3340 C.ar 1 LIG1 -0.0040 16 C 246.1700 244.3810 259.5610 C.ar 1 LIG1 -0.0000 17 C 245.7130 244.7770 258.3170 C.ar 1 LIG1 -0.0000 18 C 245.9980 246.0440 257.8460 C.ar 1 LIG1 -0.0000 19 C 246.7350 246.9200 258.6210 C.ar 1 LIG1 -0.0040 @BOND 1 18 17 ar 2 18 19 ar 3 17 16 ar 4 19 14 ar 5 16 15 ar 6 14 15 ar 7 14 13 1 8 12 13 1 9 12 1 1 10 1 2 1 11 1 3 1 12 8 3 ar 13 8 7 ar 14 3 4 ar 15 7 6 ar 16 11 9 ar 17 4 9 1 18 4 5 ar 19 9 10 ar 20 6 5 ar @MOLECULE VINA_900 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 248.1970 249.3450 263.0180 C.ar 1 LIG1 0.3710 2 N 249.1290 249.3360 263.9560 N.ar 1 LIG1 0.0820 3 N 248.9270 249.7510 265.1510 N.ar 1 LIG1 -0.0330 4 C 247.7760 250.2270 265.5670 C.ar 1 LIG1 0.1490 5 C 246.6960 250.2930 264.6680 C.ar 1 LIG1 0.0300 6 C 245.4360 250.7880 265.0320 C.ar 1 LIG1 0.0020 7 C 244.4400 250.8260 264.1010 C.ar 1 LIG1 0.0000 8 C 244.6510 250.3700 262.8020 C.ar 1 LIG1 0.0000 9 C 245.8640 249.8830 262.4150 C.ar 1 LIG1 0.0080 10 C 246.9110 249.8350 263.3410 C.ar 1 LIG1 0.0880 11 N 248.4750 248.8810 261.7440 N.pl3 1 LIG1 -0.1050 12 H 248.9110 249.4630 261.1010 H 1 LIG1 0.3280 13 N 248.1280 247.5740 261.3810 N.2 1 LIG1 -0.0950 14 C 247.7790 247.3100 260.1570 C.2 1 LIG1 0.0990 15 C 247.7480 248.4090 259.1270 C.3 1 LIG1 0.0560 16 C 247.4160 245.9390 259.7780 C.2 1 LIG1 0.0100 17 C 246.1760 245.6660 259.3780 C.2 1 LIG1 -0.0420 18 C 245.1040 246.7210 259.4700 C.3 1 LIG1 0.0260 19 C 245.8450 244.3000 258.8330 C.3 1 LIG1 0.0260 @BOND 1 19 17 1 2 15 14 1 3 17 18 1 4 17 16 2 5 16 14 1 6 14 13 2 7 12 11 1 8 13 11 1 9 11 1 1 10 9 8 ar 11 9 10 ar 12 8 7 ar 13 1 10 ar 14 1 2 ar 15 10 5 ar 16 2 3 ar 17 7 6 ar 18 5 6 ar 19 5 4 ar 20 3 4 ar @MOLECULE VINA_3824 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.3570 249.3420 260.9090 C.2 1 LIG1 0.2460 2 O 245.4700 249.6430 260.1340 O.2 1 LIG1 -0.2700 3 N 247.3890 248.5840 260.4890 N.am 1 LIG1 -0.2970 4 H 248.0970 248.3430 261.1070 H 1 LIG1 0.1500 5 C 246.3040 249.8070 262.3100 C.ar 1 LIG1 0.0530 6 C 245.1000 250.2630 262.8520 C.ar 1 LIG1 0.0000 7 C 245.0560 250.6910 264.1630 C.ar 1 LIG1 -0.0220 8 C 243.7560 251.1770 264.7520 C.3 1 LIG1 0.0310 9 C 246.2030 250.6790 264.9380 C.ar 1 LIG1 -0.0090 10 C 247.4000 250.2340 264.4040 C.ar 1 LIG1 -0.0220 11 C 248.6440 250.2250 265.2550 C.3 1 LIG1 0.0310 12 C 247.4570 249.7980 263.0970 C.ar 1 LIG1 0.0000 13 C 247.4450 248.1270 259.0980 C.3 1 LIG1 0.1170 14 C 246.8750 246.7350 259.0030 C.ar 1 LIG1 0.0010 15 C 246.0960 246.3600 257.9190 C.ar 1 LIG1 0.0180 16 C 245.5920 245.0750 257.8660 C.ar 1 LIG1 0.0990 17 N 245.8450 244.2100 258.8290 N.ar 1 LIG1 -0.2420 18 C 246.5810 244.5320 259.8730 C.ar 1 LIG1 0.0990 19 C 247.1240 245.7980 259.9930 C.ar 1 LIG1 0.0180 @BOND 1 16 15 ar 2 16 17 ar 3 15 14 ar 4 17 18 ar 5 14 13 1 6 14 19 ar 7 13 3 1 8 18 19 ar 9 2 1 2 10 3 1 am 11 3 4 1 12 1 5 1 13 5 6 ar 14 5 12 ar 15 6 7 ar 16 12 10 ar 17 7 8 1 18 7 9 ar 19 10 9 ar 20 10 11 1 @MOLECULE VINA_3571 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 244.1600 249.5290 259.5400 C.3 1 LIG1 0.0330 2 C 245.2060 249.4430 260.6210 C.ar 1 LIG1 -0.0040 3 C 245.0930 249.9220 261.9280 C.ar 1 LIG1 0.0080 4 C 246.2530 249.6510 262.5740 C.ar 1 LIG1 0.0400 5 N 247.0900 249.0100 261.7230 N.ar 1 LIG1 -0.2860 6 C 248.4430 248.5450 262.0410 C.3 1 LIG1 0.1170 7 C 246.4610 248.8750 260.5050 C.ar 1 LIG1 0.0870 8 C 247.0190 248.2460 259.3060 C.2 1 LIG1 0.2090 9 O 247.7930 248.8650 258.5990 O.2 1 LIG1 -0.2850 10 C 246.6450 246.8600 258.9560 C.ar 1 LIG1 0.0400 11 C 246.9760 245.8070 259.8100 C.ar 1 LIG1 0.0040 12 C 246.6200 244.5160 259.4800 C.ar 1 LIG1 0.0110 13 C 245.9430 244.2620 258.2980 C.ar 1 LIG1 0.0580 14 C 245.6150 245.3030 257.4440 C.ar 1 LIG1 0.0110 15 CL 245.5040 242.6340 257.8860 Cl 1 LIG1 -0.0820 16 C 245.9610 246.5980 257.7650 C.ar 1 LIG1 0.0040 17 C 246.5610 250.0000 264.0070 C.3 1 LIG1 0.1550 18 C 245.4830 250.9040 264.5470 C.2 1 LIG1 0.3700 19 O 244.4540 250.4270 264.9920 O.co2 1 LIG1 -0.2450 20 O 245.6410 252.1120 264.5400 O.co2 1 LIG1 -0.2450 @BOND 1 14 16 ar 2 14 13 ar 3 16 10 ar 4 15 13 1 5 13 12 ar 6 9 8 2 7 10 8 1 8 10 11 ar 9 8 7 1 10 12 11 ar 11 1 2 1 12 7 2 ar 13 7 5 ar 14 2 3 ar 15 5 6 1 16 5 4 ar 17 3 4 ar 18 4 17 1 19 17 18 1 20 20 18 ar 21 18 19 ar @MOLECULE VINA_3205 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.9590 250.5420 264.0340 C.ar 1 LIG1 0.0830 2 C 246.8070 249.8840 262.8200 C.ar 1 LIG1 0.0260 3 C 247.8700 249.1220 262.3110 C.ar 1 LIG1 0.0820 4 N 249.0170 249.0040 262.9460 N.ar 1 LIG1 -0.2450 5 C 249.2500 249.6010 264.1150 C.ar 1 LIG1 0.0820 6 C 250.4880 249.4560 264.7700 C.ar 1 LIG1 0.0190 7 C 250.6960 250.0770 265.9630 C.ar 1 LIG1 0.0020 8 C 249.7030 250.8560 266.5510 C.ar 1 LIG1 0.0000 9 C 248.4930 251.0200 265.9470 C.ar 1 LIG1 0.0020 10 C 248.2430 250.3960 264.7190 C.ar 1 LIG1 0.0240 11 C 247.6930 248.4200 261.0170 C.ar 1 LIG1 0.0180 12 C 247.3810 249.1420 259.8660 C.ar 1 LIG1 0.0020 13 C 247.2180 248.4830 258.6650 C.ar 1 LIG1 0.0000 14 C 247.3640 247.1100 258.6010 C.ar 1 LIG1 0.0000 15 C 247.6730 246.3870 259.7390 C.ar 1 LIG1 0.0000 16 C 247.8440 247.0370 260.9440 C.ar 1 LIG1 0.0020 17 C 245.8680 251.3560 264.6080 C.2 1 LIG1 0.3880 18 O 245.9650 252.5740 264.6380 O.co2 1 LIG1 -0.2410 19 O 244.8680 250.8090 265.0520 O.co2 1 LIG1 -0.2410 @BOND 1 14 13 ar 2 14 15 ar 3 13 12 ar 4 15 16 ar 5 12 11 ar 6 16 11 ar 7 11 3 1 8 3 2 ar 9 3 4 ar 10 2 1 ar 11 4 5 ar 12 1 17 1 13 1 10 ar 14 5 10 ar 15 5 6 ar 16 17 18 ar 17 17 19 ar 18 10 9 ar 19 6 7 ar 20 9 8 ar 21 7 8 ar @MOLECULE VINA_2641 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 247.4320 249.3590 259.7980 O.3 1 LIG1 -0.4460 2 C 246.2490 249.5300 260.4180 C.2 1 LIG1 0.3410 3 O 245.2170 249.4940 259.7790 O.2 1 LIG1 -0.2450 4 C 246.2070 249.7630 261.8770 C.ar 1 LIG1 0.0790 5 C 244.9840 249.9690 262.5190 C.ar 1 LIG1 0.0070 6 C 244.9490 250.1800 263.8830 C.ar 1 LIG1 0.0030 7 C 246.1230 250.2000 264.6140 C.ar 1 LIG1 0.0370 8 C 247.3420 250.0030 263.9840 C.ar 1 LIG1 0.1390 9 C 247.3900 249.7840 262.6170 C.ar 1 LIG1 0.0430 10 O 248.4930 250.0230 264.7080 O.3 1 LIG1 -0.4710 11 C 248.3650 249.9870 266.1300 C.3 1 LIG1 0.2530 12 C 247.5360 248.2440 258.8740 C.3 1 LIG1 0.2070 13 C 247.9510 246.9850 259.6370 C.3 1 LIG1 0.0250 14 C 246.7680 246.0160 259.7040 C.3 1 LIG1 -0.0730 15 N 246.8640 245.0510 258.6000 N.4 1 LIG1 0.3870 16 C 246.8380 243.6870 259.1420 C.3 1 LIG1 -0.0770 17 C 247.0190 242.6790 258.0040 C.3 1 LIG1 -0.0230 18 C 245.8810 242.8480 256.9930 C.3 1 LIG1 -0.0040 19 C 245.8690 244.2970 256.4910 C.3 1 LIG1 -0.0230 20 C 245.7320 245.2440 257.6860 C.3 1 LIG1 -0.0770 21 H 247.7280 245.1990 258.1010 H 1 LIG1 -0.0800 @BOND 1 19 18 1 2 19 20 1 3 18 17 1 4 20 15 1 5 17 16 1 6 21 15 1 7 15 16 1 8 15 14 1 9 12 13 1 10 12 1 1 11 13 14 1 12 3 2 2 13 1 2 1 14 2 4 1 15 4 5 ar 16 4 9 ar 17 5 6 ar 18 9 8 ar 19 6 7 ar 20 8 7 ar 21 8 10 1 22 10 11 1 @MOLECULE VINA_3231 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.6550 246.7140 258.5780 C.3 1 LIG1 0.0470 2 C 247.0990 245.6680 259.4030 C.2 1 LIG1 0.0100 3 C 246.7310 244.3900 259.1320 C.2 1 LIG1 0.1230 4 N 245.9460 244.0960 258.0860 N.ar 1 LIG1 -0.2810 5 C 245.6140 242.8170 257.8670 C.ar 1 LIG1 0.0660 6 C 244.8220 242.4630 256.8230 C.ar 1 LIG1 0.0160 7 C 244.3360 243.4430 255.9520 C.ar 1 LIG1 0.0030 8 C 244.6720 244.7450 256.1730 C.ar 1 LIG1 0.0150 9 C 245.4960 245.0660 257.2690 C.ar 1 LIG1 0.0530 10 C 245.8410 246.4080 257.5040 C.2 1 LIG1 0.0290 11 N 247.0230 248.0330 258.8400 N.pl3 1 LIG1 -0.3130 12 H 247.6440 248.4900 258.2510 H 1 LIG1 0.1520 13 C 246.4980 248.6970 259.9530 C.ar 1 LIG1 0.0490 14 C 247.3240 249.0240 261.0210 C.ar 1 LIG1 0.0270 15 C 246.8040 249.6860 262.1170 C.ar 1 LIG1 0.0690 16 CL 247.8340 250.1030 263.4490 Cl 1 LIG1 -0.0810 17 C 245.4570 250.0100 262.1550 C.ar 1 LIG1 0.0680 18 C 244.6320 249.6800 261.0960 C.ar 1 LIG1 0.0130 19 CL 244.8040 250.8360 263.5360 Cl 1 LIG1 -0.0810 20 C 245.1490 249.0240 259.9940 C.ar 1 LIG1 0.0150 @BOND 1 7 8 ar 2 7 6 ar 3 8 9 ar 4 6 5 ar 5 9 10 2 6 9 4 ar 7 10 1 1 8 5 4 ar 9 4 3 1 10 12 11 1 11 1 11 1 12 1 2 1 13 11 13 1 14 3 2 2 15 13 20 ar 16 13 14 ar 17 20 18 ar 18 14 15 ar 19 18 17 ar 20 15 17 ar 21 15 16 1 22 17 19 1 @MOLECULE VINA_1179 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 247.1300 249.9890 263.7390 C.ar 1 LIG1 0.1350 2 C 246.4320 249.9420 262.5420 C.ar 1 LIG1 0.0160 3 C 245.0520 249.9700 262.5460 C.ar 1 LIG1 -0.0010 4 C 244.3640 250.0440 263.7430 C.ar 1 LIG1 -0.0000 5 C 245.0580 250.0900 264.9400 C.ar 1 LIG1 0.0030 6 C 246.4380 250.0630 264.9400 C.ar 1 LIG1 0.0370 7 O 248.4880 249.9610 263.7380 O.3 1 LIG1 -0.4780 8 C 249.1530 250.6720 264.7860 C.3 1 LIG1 0.1830 9 C 250.4740 249.9740 265.1180 C.3 1 LIG1 -0.0290 10 N 251.4980 250.3740 264.1430 N.4 1 LIG1 0.3890 11 H 251.0530 250.6250 263.2720 H 1 LIG1 -0.0800 12 C 252.2440 251.5260 264.6640 C.3 1 LIG1 -0.0770 13 C 252.1690 252.6790 263.6610 C.3 1 LIG1 -0.0250 14 C 252.4210 249.2540 263.9160 C.3 1 LIG1 -0.0770 15 C 251.7340 247.9420 264.3020 C.3 1 LIG1 -0.0250 16 C 247.1810 249.8610 261.2360 C.3 1 LIG1 0.0560 17 C 246.9420 248.5150 260.6030 C.ar 1 LIG1 -0.0180 18 C 247.8690 247.5030 260.7590 C.ar 1 LIG1 -0.0040 19 C 247.6490 246.2680 260.1770 C.ar 1 LIG1 -0.0000 20 C 246.5020 246.0450 259.4390 C.ar 1 LIG1 -0.0000 21 C 245.5740 247.0580 259.2830 C.ar 1 LIG1 -0.0000 22 C 245.7920 248.2920 259.8700 C.ar 1 LIG1 -0.0040 @BOND 1 21 20 ar 2 21 22 ar 3 20 19 ar 4 22 17 ar 5 19 18 ar 6 17 18 ar 7 17 16 1 8 16 2 1 9 2 3 ar 10 2 1 ar 11 3 4 ar 12 11 10 1 13 13 12 1 14 7 1 1 15 7 8 1 16 1 6 ar 17 4 5 ar 18 14 10 1 19 14 15 1 20 10 12 1 21 10 9 1 22 8 9 1 23 6 5 ar @MOLECULE VINA_1883 21 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.1080 244.3750 258.4630 C.ar 1 LIG1 0.0110 2 C 246.8950 243.2930 258.6910 C.ar 1 LIG1 0.0620 3 N 246.4070 242.2150 258.0140 N.ar 1 LIG1 -0.3120 4 H 246.8000 241.3290 258.0230 H 1 LIG1 0.1520 5 C 245.2700 242.5660 257.3160 C.ar 1 LIG1 0.0480 6 C 244.4050 241.8590 256.4880 C.ar 1 LIG1 0.0150 7 C 243.3240 242.4960 255.9180 C.ar 1 LIG1 0.0130 8 C 243.0880 243.8420 256.1610 C.ar 1 LIG1 0.0580 9 C 243.9350 244.5610 256.9790 C.ar 1 LIG1 0.0130 10 CL 241.7200 244.6240 255.4330 Cl 1 LIG1 -0.0820 11 C 245.0260 243.9270 257.5680 C.ar 1 LIG1 0.0150 12 C 246.2940 245.7330 259.0080 C.2 1 LIG1 -0.0290 13 C 245.2440 246.5170 259.1320 C.2 1 LIG1 -0.0530 14 C 245.3280 247.9130 259.6800 C.3 1 LIG1 -0.0510 15 N 246.7110 248.3990 259.6340 N.4 1 LIG1 0.3900 16 H 246.9960 248.5180 258.6730 H 1 LIG1 -0.0790 17 C 247.5850 247.4150 260.2930 C.3 1 LIG1 -0.0720 18 C 247.6780 246.1720 259.4050 C.3 1 LIG1 0.0030 19 C 246.8030 249.6860 260.3350 C.3 1 LIG1 -0.0770 20 C 247.3170 249.4570 261.7580 C.3 1 LIG1 -0.0230 21 C 246.3430 250.0830 262.7590 C.3 1 LIG1 -0.0020 @BOND 1 10 8 1 2 7 8 ar 3 7 6 ar 4 8 9 ar 5 6 5 ar 6 9 11 ar 7 5 11 ar 8 5 3 ar 9 11 1 ar 10 3 4 1 11 3 2 ar 12 1 2 ar 13 1 12 1 14 16 15 1 15 12 13 2 16 12 18 1 17 13 14 1 18 18 17 1 19 15 14 1 20 15 17 1 21 15 19 1 22 19 20 1 23 20 21 1 @MOLECULE VINA_899 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 248.1920 249.3410 263.0070 C.ar 1 LIG1 0.3710 2 N 249.1230 249.3350 263.9480 N.ar 1 LIG1 0.0820 3 N 248.9160 249.7420 265.1430 N.ar 1 LIG1 -0.0330 4 C 247.7600 250.2070 265.5600 C.ar 1 LIG1 0.1490 5 C 246.6810 250.2700 264.6600 C.ar 1 LIG1 0.0300 6 C 245.4170 250.7530 265.0230 C.ar 1 LIG1 0.0020 7 C 244.4220 250.7880 264.0930 C.ar 1 LIG1 0.0000 8 C 244.6380 250.3410 262.7910 C.ar 1 LIG1 0.0000 9 C 245.8560 249.8640 262.4040 C.ar 1 LIG1 0.0080 10 C 246.9030 249.8200 263.3310 C.ar 1 LIG1 0.0880 11 N 248.4760 248.8860 261.7310 N.pl3 1 LIG1 -0.1050 12 H 248.9090 249.4750 261.0920 H 1 LIG1 0.3280 13 N 248.1380 247.5780 261.3610 N.2 1 LIG1 -0.0950 14 C 247.7850 247.3200 260.1360 C.2 1 LIG1 0.0990 15 C 247.7360 248.4260 259.1150 C.3 1 LIG1 0.0560 16 C 247.4310 245.9490 259.7500 C.2 1 LIG1 0.0100 17 C 246.1880 245.6660 259.3660 C.2 1 LIG1 -0.0420 18 C 245.1060 246.7090 259.4850 C.3 1 LIG1 0.0260 19 C 245.8630 244.3020 258.8150 C.3 1 LIG1 0.0260 @BOND 1 19 17 1 2 15 14 1 3 17 18 1 4 17 16 2 5 16 14 1 6 14 13 2 7 12 11 1 8 13 11 1 9 11 1 1 10 9 8 ar 11 9 10 ar 12 8 7 ar 13 1 10 ar 14 1 2 ar 15 10 5 ar 16 2 3 ar 17 7 6 ar 18 5 6 ar 19 5 4 ar 20 3 4 ar @MOLECULE VINA_752 17 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.7780 248.8400 260.3730 C.ar 1 LIG1 0.3710 2 N 247.4960 249.1890 261.4180 N.ar 1 LIG1 -0.0050 3 C 246.8970 249.8200 262.4320 C.ar 1 LIG1 0.2210 4 C 247.5880 250.2290 263.5840 C.ar 1 LIG1 0.1450 5 N 246.9440 250.8510 264.5440 N.ar 1 LIG1 -0.2380 6 C 245.6460 251.1150 264.4840 C.ar 1 LIG1 0.1010 7 C 244.8860 250.7560 263.4110 C.ar 1 LIG1 0.0450 8 C 245.5050 250.0850 262.3420 C.ar 1 LIG1 0.1600 9 N 244.8410 249.6960 261.2520 N.ar 1 LIG1 -0.0000 10 N 245.4770 249.0990 260.3010 N.ar 1 LIG1 0.0690 11 C 247.4480 248.1280 259.2280 C.3 1 LIG1 0.1500 12 C 246.9080 246.7250 259.1230 C.ar 1 LIG1 -0.0100 13 C 246.1990 246.3380 258.0010 C.ar 1 LIG1 -0.0040 14 C 245.7040 245.0520 257.9050 C.ar 1 LIG1 -0.0000 15 C 245.9180 244.1510 258.9310 C.ar 1 LIG1 -0.0000 16 C 246.6280 244.5360 260.0530 C.ar 1 LIG1 -0.0000 17 C 247.1270 245.8220 260.1470 C.ar 1 LIG1 -0.0040 @BOND 1 14 13 ar 2 14 15 ar 3 13 12 ar 4 15 16 ar 5 12 11 1 6 12 17 ar 7 11 1 1 8 16 17 ar 9 10 1 ar 10 10 9 ar 11 1 2 ar 12 9 8 ar 13 2 3 ar 14 8 3 ar 15 8 7 ar 16 3 4 ar 17 7 6 ar 18 4 5 ar 19 6 5 ar @MOLECULE VINA_501 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 247.1430 247.0110 259.4350 C.ar 1 LIG1 0.1390 2 C 246.4580 246.9830 258.2530 C.ar 1 LIG1 0.0370 3 C 245.8340 245.7940 257.8410 C.ar 1 LIG1 0.0030 4 C 245.1250 245.7240 256.6300 C.ar 1 LIG1 0.0000 5 C 244.5270 244.5570 256.2650 C.ar 1 LIG1 0.0000 6 C 244.6100 243.4260 257.0750 C.ar 1 LIG1 0.0000 7 C 245.2880 243.4550 258.2530 C.ar 1 LIG1 0.0000 8 C 245.9170 244.6430 258.6650 C.ar 1 LIG1 0.0000 9 C 246.6250 244.7100 259.8760 C.ar 1 LIG1 0.0030 10 C 247.2230 245.8750 260.2460 C.ar 1 LIG1 0.0370 11 O 247.7500 248.1610 259.8300 O.3 1 LIG1 -0.4730 12 C 247.8000 248.4180 261.2350 C.3 1 LIG1 0.2290 13 C 247.0000 249.6820 261.5520 C.3 1 LIG1 0.1660 14 N 246.9860 249.9020 263.0000 N.am 1 LIG1 -0.1770 15 C 245.8650 250.0370 263.7410 C.2 1 LIG1 0.2500 16 O 244.7160 250.0010 263.3540 O.2 1 LIG1 -0.2730 17 C 246.3570 250.2430 265.1610 C.3 1 LIG1 0.1300 18 C 247.8640 250.1920 265.0300 C.2 1 LIG1 0.0640 19 C 248.8650 250.3400 266.1470 C.3 1 LIG1 0.0490 20 N 248.1250 250.0000 263.7920 N.2 1 LIG1 -0.1840 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 7 ar 5 3 2 ar 6 3 8 ar 7 2 1 ar 8 7 8 ar 9 8 9 ar 10 1 11 1 11 1 10 ar 12 11 12 1 13 9 10 ar 14 12 13 1 15 13 14 1 16 14 15 am 17 14 20 1 18 16 15 2 19 15 17 1 20 20 18 2 21 18 17 1 22 18 19 1 @MOLECULE VINA_1363 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 247.0090 249.9810 261.2770 N.pl3 1 LIG1 -0.3120 2 H 247.7440 250.4490 260.8530 H 1 LIG1 0.1520 3 C 246.0880 249.2940 260.5060 C.3 1 LIG1 0.0540 4 C 246.3840 248.0140 259.9910 C.2 1 LIG1 0.0900 5 C 245.4180 247.3620 259.2220 C.2 1 LIG1 0.1220 6 N 244.2570 247.9320 258.9770 N.pl3 1 LIG1 -0.3280 7 C 243.9520 249.1330 259.4410 C.2 1 LIG1 0.0590 8 H 243.6040 247.4570 258.4410 H 1 LIG1 0.1470 9 C 244.8440 249.8500 260.2080 C.2 1 LIG1 0.0300 10 C 247.6810 247.3770 260.2640 C.2 1 LIG1 0.3870 11 O 248.0330 247.1740 261.4180 O.co2 1 LIG1 -0.2410 12 O 248.4060 247.0450 259.3360 O.co2 1 LIG1 -0.2410 13 C 246.8790 250.0010 262.6690 C.ar 1 LIG1 0.0480 14 C 245.6170 250.0290 263.2500 C.ar 1 LIG1 0.0150 15 C 245.4930 250.0430 264.6250 C.ar 1 LIG1 0.0010 16 C 246.6210 250.0390 265.4240 C.ar 1 LIG1 0.0040 17 C 247.8790 250.0160 264.8490 C.ar 1 LIG1 0.0730 18 C 248.0110 249.9980 263.4740 C.ar 1 LIG1 0.0180 19 C 249.1060 250.0130 265.7230 C.3 1 LIG1 0.4190 20 F 250.0780 249.1800 265.1560 F 1 LIG1 -0.1660 21 F 249.6100 251.3150 265.8240 F 1 LIG1 -0.1660 22 F 248.7720 249.5420 266.9960 F 1 LIG1 -0.1660 @BOND 1 8 6 1 2 6 5 1 3 6 7 1 4 5 4 2 5 12 10 ar 6 7 9 2 7 4 10 1 8 4 3 1 9 9 3 1 10 10 11 ar 11 3 1 1 12 2 1 1 13 1 13 1 14 13 14 ar 15 13 18 ar 16 14 15 ar 17 18 17 ar 18 15 16 ar 19 17 16 ar 20 17 19 1 21 20 19 1 22 19 21 1 23 19 22 1 @MOLECULE VINA_2428 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 247.2350 249.9950 261.2510 N.pl3 1 LIG1 -0.3020 2 H 247.4800 250.7530 260.6960 H 1 LIG1 0.1500 3 C 247.0260 248.7390 260.6670 C.ar 1 LIG1 0.0580 4 C 248.0030 247.7580 260.7610 C.ar 1 LIG1 0.0150 5 C 247.7970 246.5220 260.1800 C.ar 1 LIG1 -0.0030 6 C 246.6140 246.2560 259.5150 C.ar 1 LIG1 -0.0210 7 C 246.3910 244.9060 258.8870 C.3 1 LIG1 0.0310 8 C 245.6370 247.2320 259.4200 C.ar 1 LIG1 0.0080 9 C 245.8390 248.4720 259.9950 C.ar 1 LIG1 0.0700 10 CL 244.6140 249.6960 259.8740 Cl 1 LIG1 -0.0810 11 C 247.0930 250.1540 262.6040 C.3 1 LIG1 0.2250 12 N 245.9380 249.9850 263.2260 N.pl3 1 LIG1 -0.3010 13 H 245.1020 249.7380 262.8000 H 1 LIG1 0.1500 14 C 246.1240 250.2240 264.6650 C.2 1 LIG1 0.0760 15 C 247.6190 250.5810 264.7800 C.2 1 LIG1 0.0760 16 N 248.0990 250.4950 263.3930 N.pl3 1 LIG1 -0.3010 17 H 249.0090 250.6620 263.1020 H 1 LIG1 0.1500 @BOND 1 7 6 1 2 8 6 ar 3 8 9 ar 4 6 5 ar 5 10 9 1 6 9 3 ar 7 5 4 ar 8 3 4 ar 9 3 1 1 10 2 1 1 11 1 11 1 12 11 12 1 13 11 16 1 14 13 12 1 15 17 16 1 16 12 14 1 17 16 15 1 18 14 15 2 @MOLECULE VINA_2159 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 F 244.1700 248.4420 259.3250 F 1 LIG1 -0.2040 2 C 245.3740 247.8630 259.5250 C.ar 1 LIG1 0.1370 3 C 245.7420 246.7580 258.7770 C.ar 1 LIG1 0.0290 4 C 246.9760 246.1670 258.9810 C.ar 1 LIG1 0.0020 5 C 247.8380 246.6780 259.9330 C.ar 1 LIG1 -0.0030 6 C 247.4720 247.7810 260.6790 C.ar 1 LIG1 -0.0050 7 C 248.1910 248.5440 261.7670 C.3 1 LIG1 0.1150 8 N 247.1470 249.3300 262.4630 N.3 1 LIG1 -0.2100 9 C 246.1140 249.5460 261.4240 C.3 1 LIG1 0.1170 10 C 246.2380 248.3750 260.4760 C.ar 1 LIG1 0.0200 11 N 247.6470 250.5190 262.9100 N.3 1 LIG1 -0.2090 12 H 247.5700 251.3170 262.3620 H 1 LIG1 0.1450 13 C 248.2560 250.5890 264.1340 C.3 1 LIG1 0.2210 14 N 247.7950 249.9510 265.1980 N.pl3 1 LIG1 -0.3030 15 H 247.0070 249.3880 265.2170 H 1 LIG1 0.1500 16 C 248.6700 250.2310 266.3470 C.2 1 LIG1 0.0760 17 C 249.7480 251.1650 265.7590 C.2 1 LIG1 0.0760 18 N 249.3510 251.3000 264.3490 N.pl3 1 LIG1 -0.3030 19 H 249.8180 251.8260 263.6810 H 1 LIG1 0.1500 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 1 2 1 5 2 10 ar 6 5 6 ar 7 10 6 ar 8 10 9 1 9 6 7 1 10 9 8 1 11 7 8 1 12 12 11 1 13 8 11 1 14 11 13 1 15 19 18 1 16 13 18 1 17 13 14 1 18 18 17 1 19 14 15 1 20 14 16 1 21 17 16 2 @MOLECULE VINA_2107 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.9940 249.9040 262.5020 C.3 1 LIG1 0.1350 2 N 245.8430 250.4080 262.8360 N.3 1 LIG1 -0.2820 3 C 244.6000 249.9930 262.1940 C.3 1 LIG1 0.0740 4 C 244.8120 249.7160 260.7060 C.3 1 LIG1 0.0430 5 C 245.9930 248.7980 260.5280 C.ar 1 LIG1 -0.0220 6 C 246.0300 247.8720 259.5090 C.ar 1 LIG1 -0.0040 7 C 247.1290 247.0420 259.3720 C.ar 1 LIG1 -0.0000 8 C 248.1920 247.1370 260.2510 C.ar 1 LIG1 -0.0000 9 C 248.1670 248.0630 261.2760 C.ar 1 LIG1 -0.0020 10 H 245.8090 251.0810 263.5340 H 1 LIG1 0.1250 11 C 247.0650 248.9030 261.4140 C.ar 1 LIG1 0.0030 12 N 248.1410 250.3050 263.1520 N.3 1 LIG1 -0.2840 13 H 248.9350 250.5250 262.6410 H 1 LIG1 0.1250 14 C 248.1630 250.3930 264.6130 C.3 1 LIG1 0.0470 15 C 249.5320 249.9530 265.1320 C.3 1 LIG1 -0.0600 16 N 250.5880 250.6270 264.3650 N.4 1 LIG1 0.3880 17 H 250.2690 250.7860 263.4230 H 1 LIG1 -0.0800 18 C 251.7890 249.7820 264.3390 C.3 1 LIG1 -0.0770 19 C 251.3990 248.3530 263.9600 C.3 1 LIG1 -0.0250 20 C 250.9070 251.9140 264.9980 C.3 1 LIG1 -0.0770 21 C 251.7900 252.7390 264.0600 C.3 1 LIG1 -0.0250 @BOND 1 7 6 ar 2 7 8 ar 3 6 5 ar 4 8 9 ar 5 5 4 1 6 5 11 ar 7 4 3 1 8 9 11 ar 9 11 1 1 10 3 2 1 11 1 2 1 12 1 12 1 13 13 12 1 14 2 10 1 15 12 14 1 16 17 16 1 17 19 18 1 18 21 20 1 19 18 16 1 20 16 20 1 21 16 15 1 22 14 15 1 @MOLECULE VINA_3147 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 247.3140 250.4530 263.2200 C.ar 1 LIG1 0.3510 2 N 247.2910 249.6880 262.1350 N.ar 1 LIG1 0.0150 3 C 246.1560 249.4160 261.5140 C.ar 1 LIG1 0.4720 4 N 244.9960 249.8800 261.9270 N.ar 1 LIG1 0.0150 5 C 244.9210 250.6540 263.0050 C.ar 1 LIG1 0.3560 6 N 243.9040 251.2820 263.6780 N.ar 1 LIG1 -0.1780 7 H 242.9630 251.2580 263.4470 H 1 LIG1 0.3000 8 C 244.4590 251.9460 264.7320 C.ar 1 LIG1 0.2790 9 N 245.7480 251.7640 264.7430 N.ar 1 LIG1 -0.1900 10 C 246.1000 250.9680 263.7040 C.ar 1 LIG1 0.2490 11 N 248.5080 250.7330 263.8630 N.pl3 1 LIG1 -0.2110 12 H 249.0580 251.4750 263.5650 H 1 LIG1 0.2930 13 C 248.9410 249.9100 264.9950 C.3 1 LIG1 0.2640 14 C 250.3270 249.3810 264.7290 C.ar 1 LIG1 0.1700 15 O 251.4400 249.7230 265.3980 O.2 1 LIG1 -0.4510 16 C 252.4910 249.0570 264.8900 C.ar 1 LIG1 0.1790 17 C 252.0530 248.2770 263.8850 C.ar 1 LIG1 0.0440 18 C 250.6590 248.4860 263.7810 C.ar 1 LIG1 0.0400 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 2 1 ar 5 5 6 ar 6 5 10 ar 7 1 10 ar 8 1 11 1 9 7 6 1 10 12 11 1 11 6 8 ar 12 10 9 ar 13 18 17 ar 14 18 14 ar 15 11 13 1 16 17 16 ar 17 14 13 1 18 14 15 ar 19 8 9 ar 20 16 15 ar @MOLECULE VINA_3069 28 30 0 0 0 SMALL GASTEIGER @ATOM 1 N 247.5540 250.4000 262.3410 N.4 1 LIG1 0.3880 2 H 247.0060 251.2400 262.4440 H 1 LIG1 -0.0840 3 H 248.4870 250.6400 262.0410 H 1 LIG1 -0.0840 4 C 247.6220 249.6990 263.6310 C.3 1 LIG1 -0.0380 5 C 246.2690 249.8030 264.3380 C.3 1 LIG1 -0.0190 6 C 248.6890 250.3270 264.4900 C.ar 1 LIG1 -0.0420 7 C 248.4190 251.4560 265.1980 C.ar 1 LIG1 -0.0060 8 C 249.3920 252.0510 265.9990 C.ar 1 LIG1 -0.0000 9 C 250.6420 251.5200 266.0930 C.ar 1 LIG1 -0.0000 10 C 250.9580 250.3530 265.3760 C.ar 1 LIG1 -0.0000 11 C 252.2360 249.7750 265.4500 C.ar 1 LIG1 -0.0000 12 C 252.5050 248.6440 264.7430 C.ar 1 LIG1 -0.0000 13 C 251.5310 248.0490 263.9420 C.ar 1 LIG1 -0.0000 14 C 250.2820 248.5810 263.8460 C.ar 1 LIG1 -0.0000 15 C 249.9670 249.7480 264.5630 C.ar 1 LIG1 -0.0060 16 C 246.9280 249.5260 261.3410 C.3 1 LIG1 -0.0810 17 C 247.8710 248.3630 261.0190 C.3 1 LIG1 -0.0190 18 C 247.7850 248.0350 259.5270 C.3 1 LIG1 0.0240 19 C 247.1020 246.7040 259.3440 C.ar 1 LIG1 -0.0220 20 C 247.1610 245.7540 260.3470 C.ar 1 LIG1 -0.0040 21 C 246.5310 244.5350 260.1800 C.ar 1 LIG1 -0.0000 22 C 245.8500 244.2620 259.0090 C.ar 1 LIG1 0.0040 23 C 245.7960 245.2120 258.0060 C.ar 1 LIG1 0.0710 24 C 246.4210 246.4320 258.1730 C.ar 1 LIG1 -0.0000 25 C 245.0530 244.9140 256.7270 C.3 1 LIG1 0.4190 26 F 244.9130 246.0890 255.9830 F 1 LIG1 -0.1660 27 F 243.7880 244.4000 257.0320 F 1 LIG1 -0.1660 28 F 245.7700 243.9710 255.9810 F 1 LIG1 -0.1660 @BOND 1 28 25 1 2 26 25 1 3 25 27 1 4 25 23 1 5 23 24 ar 6 23 22 ar 7 24 19 ar 8 22 21 ar 9 19 18 1 10 19 20 ar 11 18 17 1 12 21 20 ar 13 17 16 1 14 16 1 1 15 3 1 1 16 1 2 1 17 1 4 1 18 4 5 1 19 4 6 1 20 14 13 ar 21 14 15 ar 22 13 12 ar 23 6 15 ar 24 6 7 ar 25 15 10 ar 26 12 11 ar 27 7 8 ar 28 10 11 ar 29 10 9 ar 30 8 9 ar @MOLECULE VINA_3556 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 S 247.5470 249.4960 262.5110 S.3 1 UNK1 -0.1380 2 C 246.6600 250.7020 263.5370 C.3 1 UNK1 0.0890 3 C 247.5010 251.0410 264.7690 C.3 1 UNK1 0.1870 4 N 248.9100 251.1500 264.3840 N.am 1 UNK1 -0.2960 5 H 249.2860 250.5310 263.7410 H 1 UNK1 0.1500 6 C 249.6830 252.1130 264.9250 C.2 0 UNK0 0.2230 7 C 251.1330 252.2250 264.5290 C.3 0 UNK0 0.0950 8 O 249.2120 252.8880 265.7300 O.2 0 UNK0 -0.2750 9 C 247.3440 249.9540 265.7990 C.2 1 UNK1 0.3830 10 O 246.2830 249.3600 265.9010 O.co2 1 UNK1 -0.2440 11 O 248.2750 249.6680 266.5320 O.co2 1 UNK1 -0.2440 12 C 246.6440 249.5540 260.9390 C.3 1 UNK1 0.0650 13 C 246.9840 248.3140 260.1100 C.3 1 UNK1 0.0730 14 C 247.7380 248.7370 258.8460 C.3 1 UNK1 0.0090 15 C 245.7130 247.6040 259.7230 C.2 1 UNK1 0.1730 16 O 244.6430 248.1510 259.8750 O.2 1 UNK1 -0.2910 17 C 245.7730 246.2450 259.1590 C.ar 1 UNK1 0.0350 18 C 246.4740 245.2370 259.8280 C.ar 1 UNK1 0.0030 19 C 246.5230 243.9650 259.2950 C.ar 1 UNK1 0.0000 20 C 245.8890 243.6890 258.0960 C.ar 1 UNK1 0.0000 21 C 245.1970 244.6830 257.4250 C.ar 1 UNK1 0.0000 22 C 245.1350 245.9580 257.9480 C.ar 1 UNK1 0.0030 @BOND 1 21 22 ar 2 21 20 ar 3 22 17 ar 4 20 19 ar 5 14 13 1 6 17 15 1 7 17 18 ar 8 19 18 ar 9 15 16 2 10 15 13 1 11 13 12 1 12 12 1 1 13 1 2 1 14 2 3 1 15 5 4 1 16 4 3 1 17 4 6 am 18 7 6 1 19 3 9 1 20 6 8 2 21 9 10 ar 22 9 11 ar @MOLECULE VINA_3657 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 N 246.6400 248.8040 259.2300 N.pl3 1 LIG1 -0.1280 2 C 246.3540 249.2460 260.4930 C.ar 1 LIG1 0.0890 3 C 245.0300 249.5000 260.8640 C.ar 1 LIG1 0.0190 4 C 244.7490 249.9460 262.1390 C.ar 1 LIG1 0.0210 5 C 245.7730 250.1470 263.0460 C.ar 1 LIG1 0.1220 6 C 247.0860 249.8950 262.6870 C.ar 1 LIG1 0.0210 7 C 247.3830 249.4480 261.4160 C.ar 1 LIG1 0.0190 8 S 245.4060 250.7240 264.6700 S.O2 1 LIG1 0.0570 9 O 245.9530 249.7690 265.5690 O.2 1 LIG1 -0.1530 10 O 245.7500 252.1020 264.6960 O.2 1 LIG1 -0.1530 11 N 243.7610 250.6510 264.8560 N.3 1 LIG1 -0.2030 12 H 243.2040 251.3780 264.5370 H 1 LIG1 0.1440 13 H 243.3540 249.8800 265.2830 H 1 LIG1 0.1440 14 N 247.3860 247.7660 259.0650 N.pl3 1 LIG1 -0.1280 15 C 246.8170 246.5350 258.9090 C.ar 1 LIG1 0.0890 16 C 247.0280 245.5370 259.8710 C.ar 1 LIG1 0.0210 17 C 246.4550 244.2940 259.7190 C.ar 1 LIG1 0.0380 18 C 245.6630 244.0190 258.6110 C.ar 1 LIG1 0.1400 19 C 245.4440 245.0110 257.6400 C.ar 1 LIG1 0.1150 20 C 246.0190 246.2720 257.7960 C.ar 1 LIG1 0.0280 21 C 244.6050 244.7220 256.4660 C.2 1 LIG1 0.3910 22 O 243.4140 244.4780 256.6080 O.co2 1 LIG1 -0.2400 23 O 245.0990 244.7240 255.3470 O.co2 1 LIG1 -0.2400 24 O 245.1040 242.7950 258.4670 O.3 1 LIG1 -0.5050 25 H 244.3590 242.7720 257.8500 H 1 LIG1 0.2920 @BOND 1 23 21 ar 2 21 22 ar 3 21 19 1 4 19 20 ar 5 19 18 ar 6 20 15 ar 7 25 24 1 8 24 18 1 9 18 17 ar 10 15 14 1 11 15 16 ar 12 14 1 1 13 1 2 1 14 17 16 ar 15 2 3 ar 16 2 7 ar 17 3 4 ar 18 7 6 ar 19 4 5 ar 20 6 5 ar 21 5 8 1 22 12 11 1 23 8 10 2 24 8 11 1 25 8 9 2 26 11 13 1 @MOLECULE VINA_3825 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.3370 249.3420 260.9070 C.2 1 LIG1 0.2460 2 O 245.4400 249.6300 260.1370 O.2 1 LIG1 -0.2700 3 N 247.3760 248.5980 260.4810 N.am 1 LIG1 -0.2970 4 H 248.0910 248.3680 261.0930 H 1 LIG1 0.1500 5 C 246.2860 249.8090 262.3080 C.ar 1 LIG1 0.0530 6 C 245.0850 250.2650 262.8530 C.ar 1 LIG1 0.0000 7 C 245.0440 250.6970 264.1610 C.ar 1 LIG1 -0.0220 8 C 243.7480 251.1900 264.7520 C.3 1 LIG1 0.0310 9 C 246.1930 250.6840 264.9340 C.ar 1 LIG1 -0.0090 10 C 247.3870 250.2330 264.4010 C.ar 1 LIG1 -0.0220 11 C 248.6330 250.2210 265.2490 C.3 1 LIG1 0.0310 12 C 247.4400 249.7920 263.0940 C.ar 1 LIG1 0.0000 13 C 247.4290 248.1410 259.0890 C.3 1 LIG1 0.1170 14 C 246.8700 246.7430 258.9990 C.ar 1 LIG1 0.0010 15 C 247.1310 245.8100 259.9900 C.ar 1 LIG1 0.0180 16 C 246.5980 244.5390 259.8760 C.ar 1 LIG1 0.0990 17 N 245.8580 244.2100 258.8360 N.ar 1 LIG1 -0.2420 18 C 245.5920 245.0710 257.8730 C.ar 1 LIG1 0.0990 19 C 246.0870 246.3600 257.9210 C.ar 1 LIG1 0.0180 @BOND 1 18 19 ar 2 18 17 ar 3 19 14 ar 4 17 16 ar 5 14 13 1 6 14 15 ar 7 13 3 1 8 16 15 ar 9 2 1 2 10 3 1 am 11 3 4 1 12 1 5 1 13 5 6 ar 14 5 12 ar 15 6 7 ar 16 12 10 ar 17 7 8 1 18 7 9 ar 19 10 9 ar 20 10 11 1 @MOLECULE VINA_1364 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 248.1850 248.9420 262.0900 N.pl3 1 LIG1 -0.3120 2 H 249.0990 248.8400 262.3960 H 1 LIG1 0.1520 3 C 247.2920 249.7030 262.8220 C.3 1 LIG1 0.0540 4 C 247.7050 250.3930 263.9820 C.2 1 LIG1 0.0900 5 C 246.7640 251.1510 264.6820 C.2 1 LIG1 0.1220 6 N 245.5150 251.2170 264.2720 N.pl3 1 LIG1 -0.3280 7 H 244.8830 251.7510 264.7760 H 1 LIG1 0.1470 8 C 245.0960 250.5780 263.1920 C.2 1 LIG1 0.0590 9 C 245.9540 249.8060 262.4390 C.2 1 LIG1 0.0300 10 C 249.1000 250.3200 264.4420 C.2 1 LIG1 0.3870 11 O 249.6750 251.3360 264.8100 O.co2 1 LIG1 -0.2410 12 O 249.6860 249.2470 264.4520 O.co2 1 LIG1 -0.2410 13 C 247.7690 248.3210 260.9080 C.ar 1 LIG1 0.0480 14 C 247.6950 249.0490 259.7290 C.ar 1 LIG1 0.0150 15 C 247.2890 248.4300 258.5620 C.ar 1 LIG1 0.0010 16 C 246.9450 247.0910 258.5710 C.ar 1 LIG1 0.0040 17 C 247.0130 246.3650 259.7460 C.ar 1 LIG1 0.0730 18 C 247.4240 246.9750 260.9140 C.ar 1 LIG1 0.0180 19 C 246.6380 244.9040 259.7500 C.3 1 LIG1 0.4190 20 F 246.8390 244.3760 261.0300 F 1 LIG1 -0.1660 21 F 247.4340 244.2170 258.8300 F 1 LIG1 -0.1660 22 F 245.2910 244.7680 259.3950 F 1 LIG1 -0.1660 @BOND 1 15 16 ar 2 15 14 ar 3 16 17 ar 4 21 19 1 5 22 19 1 6 14 13 ar 7 17 19 1 8 17 18 ar 9 19 20 1 10 13 18 ar 11 13 1 1 12 1 2 1 13 1 3 1 14 9 3 1 15 9 8 2 16 3 4 1 17 8 6 1 18 4 10 1 19 4 5 2 20 6 5 1 21 6 7 1 22 10 12 ar 23 10 11 ar @MOLECULE VINA_1613 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 245.0570 249.1110 259.8100 C.ar 1 LIG1 0.1990 2 N 244.2700 248.2810 259.0750 N.ar 1 LIG1 -0.3310 3 C 243.1290 248.9850 258.7420 C.ar 1 LIG1 0.0760 4 C 241.9840 248.6820 258.0200 C.ar 1 LIG1 0.0190 5 C 241.0020 249.6380 257.8650 C.ar 1 LIG1 0.0020 6 C 241.1520 250.8980 258.4260 C.ar 1 LIG1 0.0020 7 C 242.2730 251.2130 259.1400 C.ar 1 LIG1 0.0210 8 C 243.2820 250.2610 259.3100 C.ar 1 LIG1 0.0990 9 H 244.4710 247.3640 258.8320 H 1 LIG1 0.1680 10 N 244.4790 250.2690 259.9530 N.ar 1 LIG1 -0.2190 11 S 246.6300 248.6820 260.4790 S.3 1 LIG1 0.1050 12 O 247.2510 249.9460 260.6720 O.3 1 LIG1 -0.2480 13 C 247.4360 247.8170 259.1040 C.3 1 LIG1 0.1450 14 C 246.8590 246.4290 258.9760 C.ar 1 LIG1 0.0730 15 N 246.2230 246.0860 257.8720 N.ar 1 LIG1 -0.2470 16 C 245.7030 244.8860 257.7160 C.ar 1 LIG1 0.0990 17 C 245.8070 243.9350 258.7160 C.ar 1 LIG1 0.0210 18 C 246.4630 244.2610 259.8920 C.ar 1 LIG1 0.0030 19 C 247.0020 245.5330 260.0170 C.ar 1 LIG1 0.0160 @BOND 1 16 15 ar 2 16 17 ar 3 5 4 ar 4 5 6 ar 5 15 14 ar 6 4 3 ar 7 6 7 ar 8 17 18 ar 9 3 2 ar 10 3 8 ar 11 9 2 1 12 14 13 1 13 14 19 ar 14 2 1 ar 15 13 11 1 16 7 8 ar 17 8 10 ar 18 1 10 ar 19 1 11 1 20 18 19 ar 21 11 12 1 @MOLECULE VINA_3721 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.4530 249.9830 264.5470 C.ar 1 LIG1 0.0240 2 C 247.4340 250.1180 263.5770 C.ar 1 LIG1 0.1420 3 C 248.7730 250.0860 263.9360 C.ar 1 LIG1 0.0370 4 C 249.1260 249.9090 265.2610 C.ar 1 LIG1 0.0030 5 C 248.1470 249.7690 266.2260 C.ar 1 LIG1 -0.0000 6 C 246.8120 249.8050 265.8690 C.ar 1 LIG1 -0.0010 7 O 247.0840 250.2870 262.2740 O.3 1 LIG1 -0.4530 8 C 247.0340 249.1870 261.4790 C.ar 1 LIG1 0.1560 9 C 248.0820 248.2790 261.4840 C.ar 1 LIG1 0.0390 10 C 248.0280 247.1570 260.6780 C.ar 1 LIG1 0.0150 11 C 246.9330 246.9440 259.8590 C.ar 1 LIG1 0.0590 12 CL 246.8710 245.5370 258.8430 Cl 1 LIG1 -0.0820 13 C 245.8880 247.8520 259.8480 C.ar 1 LIG1 0.0260 14 C 245.9370 248.9710 260.6550 C.ar 1 LIG1 0.0930 15 CL 244.6260 250.1110 260.6400 Cl 1 LIG1 -0.0790 16 C 244.9960 250.0220 264.1600 C.3 1 LIG1 0.1430 17 C 244.3800 251.3070 264.6490 C.2 1 LIG1 0.3690 18 O 245.0430 252.3300 264.6800 O.co2 1 LIG1 -0.2450 19 O 243.2160 251.3240 265.0160 O.co2 1 LIG1 -0.2450 @BOND 1 12 11 1 2 13 11 ar 3 13 14 ar 4 11 10 ar 5 15 14 1 6 14 8 ar 7 10 9 ar 8 8 9 ar 9 8 7 1 10 7 2 1 11 2 3 ar 12 2 1 ar 13 3 4 ar 14 16 1 1 15 16 17 1 16 1 6 ar 17 17 18 ar 18 17 19 ar 19 4 5 ar 20 6 5 ar @MOLECULE VINA_3643 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 N 244.5720 250.1440 261.6170 N.2 1 LIG1 -0.0830 2 C 244.5340 249.6890 260.3980 C.2 1 LIG1 0.1210 3 C 243.4460 250.1110 259.4840 C.ar 1 LIG1 0.0400 4 C 243.1420 251.4630 259.3210 C.ar 1 LIG1 0.1000 5 N 242.1800 251.8390 258.5040 N.ar 1 LIG1 -0.2420 6 C 241.4630 250.9650 257.8220 C.ar 1 LIG1 0.0990 7 C 241.7000 249.6070 257.9330 C.ar 1 LIG1 0.0210 8 C 242.7040 249.1620 258.7750 C.ar 1 LIG1 0.0050 9 C 245.5790 248.7520 259.9230 C.ar 1 LIG1 0.0210 10 C 245.3150 247.3840 259.8590 C.ar 1 LIG1 0.0050 11 C 246.2940 246.5170 259.4140 C.ar 1 LIG1 0.0710 12 C 247.5310 247.0040 259.0330 C.ar 1 LIG1 0.0040 13 C 247.7980 248.3580 259.0930 C.ar 1 LIG1 -0.0000 14 C 246.8280 249.2370 259.5360 C.ar 1 LIG1 0.0020 15 C 246.0120 245.0390 259.3450 C.3 1 LIG1 0.4190 16 F 245.0350 244.7960 258.3730 F 1 LIG1 -0.1660 17 F 245.5540 244.5930 260.5890 F 1 LIG1 -0.1660 18 F 247.1850 244.3560 259.0070 F 1 LIG1 -0.1660 19 O 245.5350 249.6480 262.5280 O.2 1 LIG1 -0.3770 20 C 245.9010 250.5760 263.5510 C.3 1 LIG1 0.2380 21 C 245.7810 249.9000 264.9180 C.3 1 LIG1 0.0510 22 C 247.1210 249.9880 265.6500 C.3 1 LIG1 0.0160 23 C 248.2450 250.2040 264.6340 C.3 1 LIG1 0.1140 24 C 249.5750 249.9460 265.2930 C.2 1 LIG1 0.3650 25 O 249.8800 250.5500 266.3080 O.co2 1 LIG1 -0.2460 26 O 250.3470 249.1360 264.8120 O.co2 1 LIG1 -0.2460 @BOND 1 6 7 ar 2 6 5 ar 3 7 8 ar 4 16 15 1 5 5 4 ar 6 8 3 ar 7 18 15 1 8 12 13 ar 9 12 11 ar 10 13 14 ar 11 4 3 ar 12 15 11 1 13 15 17 1 14 11 10 ar 15 3 2 1 16 14 9 ar 17 10 9 ar 18 9 2 1 19 2 1 2 20 1 19 1 21 19 20 1 22 20 21 1 23 23 24 1 24 23 22 1 25 26 24 ar 26 21 22 1 27 24 25 ar @MOLECULE VINA_1111 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 247.0130 247.5640 259.3890 C.3 1 LIG1 0.1210 2 C 247.9920 247.3470 260.5450 C.3 1 LIG1 0.0160 3 C 246.5820 246.2290 258.8390 C.ar 1 LIG1 -0.0120 4 C 246.8150 245.0750 259.5630 C.ar 1 LIG1 -0.0040 5 C 246.4160 243.8500 259.0610 C.ar 1 LIG1 -0.0050 6 C 245.7930 243.7790 257.8290 C.ar 1 LIG1 -0.0220 7 C 245.5650 244.9320 257.1020 C.ar 1 LIG1 -0.0050 8 C 245.9600 246.1570 257.6060 C.ar 1 LIG1 -0.0040 9 C 245.3630 242.4430 257.2790 C.3 1 LIG1 0.0260 10 C 243.9630 242.5680 256.6730 C.3 1 LIG1 0.0040 11 C 243.9580 241.9520 255.2720 C.3 1 LIG1 0.0000 12 C 242.9570 241.8310 257.5580 C.3 1 LIG1 0.0000 13 C 245.8050 248.3140 259.8880 C.2 1 LIG1 0.3210 14 O 244.7110 247.8060 259.8300 O.2 1 LIG1 -0.2500 15 O 245.9450 249.5480 260.3980 O.3 1 LIG1 -0.4420 16 C 245.0160 249.9380 261.4440 C.3 1 LIG1 0.2540 17 C 245.7460 250.0130 262.7610 C.ar 1 LIG1 0.1030 18 N 247.0560 250.1680 262.7730 N.ar 1 LIG1 -0.2440 19 C 247.7350 250.2390 263.9000 C.ar 1 LIG1 0.0990 20 C 247.0910 250.1520 265.1200 C.ar 1 LIG1 0.0210 21 C 245.7170 249.9830 265.1490 C.ar 1 LIG1 0.0030 22 C 245.0350 249.9190 263.9420 C.ar 1 LIG1 0.0180 @BOND 1 11 10 1 2 10 9 1 3 10 12 1 4 7 8 ar 5 7 6 ar 6 9 6 1 7 8 3 ar 8 6 5 ar 9 3 1 1 10 3 4 ar 11 5 4 ar 12 1 13 1 13 1 2 1 14 14 13 2 15 13 15 1 16 15 16 1 17 16 17 1 18 17 18 ar 19 17 22 ar 20 18 19 ar 21 19 20 ar 22 22 21 ar 23 20 21 ar @MOLECULE VINA_2558 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 N 247.5320 250.1860 262.4520 N.4 1 LIG1 0.3880 2 H 247.8920 251.1270 262.3900 H 1 LIG1 -0.0840 3 H 248.2710 249.5300 262.2480 H 1 LIG1 -0.0840 4 C 246.4420 250.0150 261.4820 C.3 1 LIG1 -0.0380 5 C 245.1060 249.9370 262.2250 C.3 1 LIG1 -0.0190 6 C 246.6590 248.7420 260.7030 C.ar 1 LIG1 -0.0390 7 C 247.8610 248.0660 260.8080 C.ar 1 LIG1 -0.0060 8 C 248.0610 246.8960 260.0990 C.ar 1 LIG1 0.0030 9 C 247.0660 246.4070 259.2740 C.ar 1 LIG1 0.0370 10 C 245.8620 247.0870 259.1640 C.ar 1 LIG1 0.1380 11 C 245.6610 248.2580 259.8810 C.ar 1 LIG1 0.0310 12 O 244.8820 246.6080 258.3540 O.3 1 LIG1 -0.4710 13 C 245.2360 245.5490 257.4620 C.3 1 LIG1 0.2530 14 C 247.0230 249.9460 263.8090 C.3 1 LIG1 -0.0810 15 C 247.8480 250.7520 264.8130 C.3 1 LIG1 -0.0190 16 C 249.0470 249.9190 265.2740 C.3 1 LIG1 0.0250 17 C 250.3230 250.5860 264.8280 C.ar 1 LIG1 -0.0120 18 C 251.4050 249.8170 264.4360 C.ar 1 LIG1 0.0540 19 C 252.5730 250.4290 264.0210 C.ar 1 LIG1 0.0110 20 C 252.6640 251.8090 264.0110 C.ar 1 LIG1 0.0010 21 C 251.5860 252.5760 264.4080 C.ar 1 LIG1 -0.0000 22 CL 251.2930 248.0850 264.4580 Cl 1 LIG1 -0.0830 23 C 250.4150 251.9640 264.8170 C.ar 1 LIG1 -0.0030 @BOND 1 13 12 1 2 12 10 1 3 10 9 ar 4 10 11 ar 5 9 8 ar 6 11 6 ar 7 8 7 ar 8 6 7 ar 9 6 4 1 10 4 5 1 11 4 1 1 12 3 1 1 13 2 1 1 14 1 14 1 15 14 15 1 16 20 19 ar 17 20 21 ar 18 19 18 ar 19 21 23 ar 20 18 22 1 21 18 17 ar 22 15 16 1 23 23 17 ar 24 17 16 1 @MOLECULE VINA_2692 18 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 248.1100 249.0330 262.2800 C.2 1 LIG1 -0.0110 2 C 247.2110 249.8190 262.8510 C.2 1 LIG1 -0.0640 3 C 245.7920 249.8880 262.3260 C.3 1 LIG1 0.0200 4 C 244.8290 249.6640 263.4950 C.3 1 LIG1 0.0040 5 C 245.1360 250.6710 264.6050 C.3 1 LIG1 -0.0010 6 C 246.5420 250.4220 265.1530 C.3 1 LIG1 -0.0170 7 C 247.5730 250.6720 264.0470 C.3 1 LIG1 -0.0390 8 C 247.7950 248.3520 261.0060 C.ar 1 LIG1 -0.0010 9 C 247.4970 249.0990 259.8660 C.ar 1 LIG1 -0.0000 10 C 247.2020 248.4580 258.6800 C.ar 1 LIG1 -0.0000 11 C 247.2020 247.0760 258.6210 C.ar 1 LIG1 -0.0000 12 C 247.4960 246.3280 259.7460 C.ar 1 LIG1 -0.0000 13 C 247.7980 246.9580 260.9370 C.ar 1 LIG1 -0.0000 14 N 248.9110 250.3040 264.5260 N.4 1 LIG1 0.3900 15 H 249.3800 249.6490 263.9200 H 1 LIG1 -0.0790 16 C 249.7440 251.4670 264.8890 C.3 1 LIG1 -0.0790 17 C 250.2840 250.6440 266.0660 C.3 1 LIG1 -0.0460 18 C 248.9390 249.9110 265.9480 C.3 1 LIG1 -0.0790 @BOND 1 11 10 ar 2 11 12 ar 3 10 9 ar 4 12 13 ar 5 9 8 ar 6 13 8 ar 7 8 1 1 8 1 2 2 9 3 2 1 10 3 4 1 11 2 7 1 12 4 5 1 13 15 14 1 14 7 14 1 15 7 6 1 16 14 16 1 17 14 18 1 18 5 6 1 19 16 17 1 20 18 17 1 @MOLECULE VINA_774 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 247.2910 249.0260 260.6720 C.2 1 LIG1 0.3420 2 O 247.4320 249.9980 259.9550 O.2 1 LIG1 -0.2450 3 C 246.8480 247.7450 260.0980 C.ar 1 LIG1 0.0880 4 C 245.6000 247.6520 259.4600 C.ar 1 LIG1 0.0480 5 C 245.1950 246.4380 258.9170 C.ar 1 LIG1 0.0140 6 C 246.0110 245.3300 259.0160 C.ar 1 LIG1 0.0010 7 C 247.2400 245.4180 259.6490 C.ar 1 LIG1 0.0000 8 C 247.6620 246.6140 260.1890 C.ar 1 LIG1 0.0080 9 N 244.7780 248.7670 259.3670 N.pl3 1 LIG1 -0.3570 10 H 244.4830 249.2200 260.1730 H 1 LIG1 0.1420 11 H 244.4970 249.0920 258.4970 H 1 LIG1 0.1420 12 O 247.5410 249.1230 261.9940 O.3 1 LIG1 -0.4460 13 C 246.9020 250.2140 262.7080 C.3 1 LIG1 0.2070 14 C 246.8470 249.8820 264.2000 C.3 1 LIG1 0.0260 15 C 247.9730 250.6220 264.9280 C.3 1 LIG1 -0.0580 16 C 248.2870 249.9050 266.2430 C.3 1 LIG1 -0.0210 17 C 249.4130 250.6470 266.9670 C.3 1 LIG1 -0.0040 18 C 250.6330 250.7270 266.0450 C.3 1 LIG1 -0.0230 19 C 250.2330 251.4130 264.7370 C.3 1 LIG1 -0.0820 20 N 249.1720 250.6410 264.0790 N.4 1 LIG1 0.3850 21 H 249.4900 249.6950 263.9270 H 1 LIG1 -0.0840 22 H 248.9480 251.0660 263.1930 H 1 LIG1 -0.0840 @BOND 1 11 9 1 2 5 6 ar 3 5 4 ar 4 6 7 ar 5 9 4 1 6 9 10 1 7 4 3 ar 8 7 8 ar 9 2 1 2 10 3 8 ar 11 3 1 1 12 1 12 1 13 12 13 1 14 13 14 1 15 22 20 1 16 21 20 1 17 20 19 1 18 20 15 1 19 14 15 1 20 19 18 1 21 15 16 1 22 18 17 1 23 16 17 1 @MOLECULE VINA_4092 23 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.7300 248.8510 260.9830 C.ar 1 LIG1 0.0980 2 N 247.6880 249.2140 261.8790 N.ar 1 LIG1 -0.3420 3 C 247.0790 249.9850 262.8430 C.ar 1 LIG1 0.0800 4 C 247.5290 250.6360 263.9980 C.ar 1 LIG1 0.0700 5 C 246.6220 251.3480 264.7830 C.ar 1 LIG1 0.0060 6 C 245.2890 251.4120 264.4210 C.ar 1 LIG1 0.0020 7 C 244.8340 250.7750 263.2860 C.ar 1 LIG1 0.0210 8 C 245.7220 250.0540 262.4850 C.ar 1 LIG1 0.0980 9 H 248.6280 248.9740 261.8440 H 1 LIG1 0.1670 10 N 245.5780 249.3400 261.3390 N.ar 1 LIG1 -0.2330 11 C 246.9680 248.0030 259.7610 C.3 1 LIG1 0.0060 12 C 247.7400 248.8060 258.7120 C.3 1 LIG1 -0.0140 13 N 245.6800 247.5540 259.2010 N.4 1 LIG1 0.3910 14 H 245.5970 247.8670 258.2460 H 1 LIG1 -0.0840 15 H 244.9210 247.9350 259.7490 H 1 LIG1 -0.0840 16 C 245.6330 246.0780 259.2470 C.3 1 LIG1 -0.0810 17 C 247.1180 245.6360 259.2630 C.3 1 LIG1 -0.0250 18 C 247.7640 246.7370 260.1460 C.3 1 LIG1 -0.0150 19 C 248.9520 250.5680 264.3830 C.2 1 LIG1 0.2440 20 N 249.6990 251.6890 264.4040 N.am 1 LIG1 -0.3250 21 H 249.3000 252.5420 264.1660 H 1 LIG1 0.1450 22 H 250.6330 251.6450 264.6560 H 1 LIG1 0.1450 23 O 249.4510 249.5000 264.6800 O.2 1 LIG1 -0.2700 @BOND 1 14 13 1 2 12 11 1 3 13 16 1 4 13 15 1 5 13 11 1 6 16 17 1 7 17 18 1 8 11 18 1 9 11 1 1 10 1 10 ar 11 1 2 ar 12 10 8 ar 13 9 2 1 14 2 3 ar 15 8 3 ar 16 8 7 ar 17 3 4 ar 18 7 6 ar 19 4 19 1 20 4 5 ar 21 21 20 1 22 19 20 am 23 19 23 2 24 20 22 1 25 6 5 ar @MOLECULE VINA_701 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.7940 247.7310 259.7210 C.3 1 LIG1 0.1210 2 C 247.7130 248.4900 258.7610 C.3 1 LIG1 0.0160 3 C 246.4710 246.3780 259.1400 C.ar 1 LIG1 -0.0120 4 C 246.0890 246.2680 257.8160 C.ar 1 LIG1 -0.0040 5 C 245.7960 245.0270 257.2820 C.ar 1 LIG1 -0.0050 6 C 245.8790 243.8970 258.0740 C.ar 1 LIG1 -0.0220 7 C 246.2560 244.0090 259.3990 C.ar 1 LIG1 -0.0050 8 C 246.5520 245.2480 259.9320 C.ar 1 LIG1 -0.0040 9 C 245.5560 242.5450 257.4930 C.3 1 LIG1 0.0260 10 C 244.1750 242.5870 256.8370 C.3 1 LIG1 0.0040 11 C 244.2670 242.0240 255.4170 C.3 1 LIG1 0.0000 12 C 243.1940 241.7450 257.6570 C.3 1 LIG1 0.0000 13 C 245.5200 248.5090 259.9200 C.2 1 LIG1 0.3210 14 O 244.4630 248.0400 259.5720 O.2 1 LIG1 -0.2500 15 O 245.5590 249.7280 260.4830 O.3 1 LIG1 -0.4420 16 C 244.7250 249.9410 261.6520 C.3 1 LIG1 0.2540 17 C 245.5930 250.0190 262.8820 C.ar 1 LIG1 0.1030 18 N 246.8960 250.1850 262.7500 N.ar 1 LIG1 -0.2440 19 C 247.6940 250.2590 263.7960 C.ar 1 LIG1 0.0990 20 C 247.1890 250.1630 265.0790 C.ar 1 LIG1 0.0210 21 C 245.8270 249.9820 265.2580 C.ar 1 LIG1 0.0030 22 C 245.0170 249.9150 264.1320 C.ar 1 LIG1 0.0180 @BOND 1 11 10 1 2 10 9 1 3 10 12 1 4 5 4 ar 5 5 6 ar 6 9 6 1 7 4 3 ar 8 6 7 ar 9 2 1 1 10 3 1 1 11 3 8 ar 12 7 8 ar 13 14 13 2 14 1 13 1 15 13 15 1 16 15 16 1 17 16 17 1 18 18 17 ar 19 18 19 ar 20 17 22 ar 21 19 20 ar 22 22 21 ar 23 20 21 ar @MOLECULE VINA_1685 20 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 246.1540 249.5710 261.5220 C.ar 1 LIG1 0.0350 2 C 245.0040 249.8840 262.2630 C.ar 1 LIG1 0.0060 3 C 245.0970 250.1970 263.5860 C.ar 1 LIG1 0.0380 4 C 246.3350 250.2130 264.2250 C.ar 1 LIG1 0.1450 5 O 246.6950 250.4860 265.4970 O.2 1 LIG1 -0.4540 6 C 248.0310 250.3760 265.6700 C.ar 1 LIG1 0.1450 7 C 248.8480 250.5560 266.7810 C.ar 1 LIG1 0.0370 8 C 250.2110 250.3740 266.6730 C.ar 1 LIG1 0.0030 9 C 250.7810 250.0120 265.4630 C.ar 1 LIG1 0.0000 10 C 249.9870 249.8290 264.3510 C.ar 1 LIG1 0.0030 11 C 248.6120 250.0100 264.4480 C.ar 1 LIG1 0.0370 12 C 247.4930 249.9020 263.4920 C.ar 1 LIG1 0.0380 13 C 247.4050 249.5810 262.1460 C.ar 1 LIG1 0.0060 14 C 246.0440 249.2330 260.0970 C.2 1 LIG1 0.1740 15 O 244.9620 249.2590 259.5490 O.2 1 LIG1 -0.2910 16 C 247.2740 248.8540 259.3130 C.3 1 LIG1 0.0810 17 C 247.0750 247.4730 258.6860 C.3 1 LIG1 0.1220 18 C 247.2250 246.4140 259.7480 C.2 1 LIG1 0.3650 19 O 246.5410 245.4050 259.7040 O.co2 1 LIG1 -0.2460 20 O 248.0300 246.5670 260.6520 O.co2 1 LIG1 -0.2460 @BOND 1 17 16 1 2 17 18 1 3 16 14 1 4 15 14 2 5 19 18 ar 6 18 20 ar 7 14 1 1 8 1 13 ar 9 1 2 ar 10 13 12 ar 11 2 3 ar 12 12 4 ar 13 12 11 ar 14 3 4 ar 15 4 5 ar 16 10 11 ar 17 10 9 ar 18 11 6 ar 19 9 8 ar 20 5 6 ar 21 6 7 ar 22 8 7 ar @MOLECULE VINA_1227 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 245.9130 249.8610 262.6810 C.ar 1 LIG1 0.0890 2 C 244.5740 249.6770 263.0360 C.ar 1 LIG1 0.0080 3 C 244.1130 250.1520 264.2440 C.ar 1 LIG1 0.0000 4 C 244.9700 250.8110 265.1120 C.ar 1 LIG1 0.0010 5 C 246.2950 251.0000 264.7760 C.ar 1 LIG1 0.0150 6 C 246.7790 250.5280 263.5620 C.ar 1 LIG1 0.0550 7 N 248.1130 250.7180 263.2220 N.pl3 1 LIG1 -0.3120 8 H 248.3470 251.0140 262.3280 H 1 LIG1 0.1520 9 C 249.1150 250.4870 264.1670 C.ar 1 LIG1 0.0480 10 C 249.1910 251.2780 265.3080 C.ar 1 LIG1 0.0150 11 C 250.1800 251.0410 266.2440 C.ar 1 LIG1 0.0010 12 C 251.0980 250.0280 266.0410 C.ar 1 LIG1 0.0040 13 C 251.0280 249.2440 264.9050 C.ar 1 LIG1 0.0730 14 C 250.0390 249.4700 263.9660 C.ar 1 LIG1 0.0180 15 C 252.0320 248.1400 264.6880 C.3 1 LIG1 0.4190 16 F 253.0000 248.1870 265.6960 F 1 LIG1 -0.1660 17 F 252.6470 248.3080 263.4430 F 1 LIG1 -0.1660 18 F 251.3800 246.9040 264.7250 F 1 LIG1 -0.1660 19 C 246.4120 249.3550 261.3910 C.2 1 LIG1 0.3420 20 O 245.8180 249.6160 260.3630 O.2 1 LIG1 -0.2450 21 O 247.5290 248.6000 261.3490 O.3 1 LIG1 -0.4450 22 C 247.8660 247.9910 260.0760 C.3 1 LIG1 0.2090 23 C 247.7820 246.4900 260.2000 C.3 1 LIG1 0.0480 24 C 246.7950 245.8410 259.6360 C.3 1 LIG1 0.0040 25 C 246.3160 244.5380 260.2240 C.3 1 LIG1 0.0000 26 C 246.1380 246.3960 258.3980 C.3 1 LIG1 0.0000 @BOND 1 26 24 1 2 24 23 1 3 24 25 1 4 22 23 1 5 22 21 1 6 20 19 2 7 21 19 1 8 19 1 1 9 8 7 1 10 1 2 ar 11 1 6 ar 12 2 3 ar 13 7 6 1 14 7 9 1 15 17 15 1 16 6 5 ar 17 14 9 ar 18 14 13 ar 19 9 10 ar 20 3 4 ar 21 15 18 1 22 15 13 1 23 15 16 1 24 5 4 ar 25 13 12 ar 26 10 11 ar 27 12 11 ar @MOLECULE VINA_293 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 247.3360 249.6190 262.8210 C.ar 1 LIG1 0.1390 2 C 247.7010 248.9630 261.6570 C.ar 1 LIG1 0.0400 3 C 246.7740 248.8130 260.6260 C.ar 1 LIG1 0.0420 4 C 245.4820 249.3260 260.7730 C.ar 1 LIG1 0.0030 5 C 245.1290 249.9780 261.9370 C.ar 1 LIG1 0.0030 6 C 246.0500 250.1260 262.9590 C.ar 1 LIG1 0.0370 7 C 247.1560 248.1150 259.3810 C.2 1 LIG1 0.1960 8 O 247.8070 248.6950 258.5330 O.2 1 LIG1 -0.2870 9 C 246.7470 246.7120 259.1650 C.ar 1 LIG1 0.0390 10 C 246.9920 245.7510 260.1490 C.ar 1 LIG1 0.0030 11 C 246.6070 244.4430 259.9410 C.ar 1 LIG1 0.0000 12 C 245.9800 244.0810 258.7620 C.ar 1 LIG1 0.0000 13 C 245.7340 245.0280 257.7830 C.ar 1 LIG1 0.0000 14 C 246.1080 246.3410 257.9800 C.ar 1 LIG1 0.0030 15 O 248.2350 249.7670 263.8290 O.3 1 LIG1 -0.4680 16 C 247.8870 250.6680 264.8810 C.3 1 LIG1 0.2680 17 C 249.0470 251.6350 265.1300 C.3 1 LIG1 0.0600 18 C 247.6090 249.8860 266.1400 C.2 1 LIG1 0.4040 19 O 246.5220 249.3570 266.3020 O.co2 1 LIG1 -0.2420 20 O 248.4700 249.7820 266.9960 O.co2 1 LIG1 -0.2420 @BOND 1 13 14 ar 2 13 12 ar 3 14 9 ar 4 8 7 2 5 12 11 ar 6 9 7 1 7 9 10 ar 8 7 3 1 9 11 10 ar 10 3 4 ar 11 3 2 ar 12 4 5 ar 13 2 1 ar 14 5 6 ar 15 1 6 ar 16 1 15 1 17 15 16 1 18 16 17 1 19 16 18 1 20 18 19 ar 21 18 20 ar @MOLECULE VINA_4270 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 246.2210 247.8600 259.9210 O.3 1 LIG1 -0.4430 2 C 247.0660 246.9790 259.3640 C.2 1 LIG1 0.3170 3 O 248.2180 246.9330 259.7270 O.2 1 LIG1 -0.2500 4 C 246.5780 246.0450 258.2860 C.3 1 LIG1 0.0990 5 C 246.0310 244.6840 258.7240 C.3 1 LIG1 0.0110 6 C 246.0230 244.3770 260.2230 C.3 1 LIG1 0.0010 7 C 246.2910 243.4900 257.8060 C.3 1 LIG1 0.0010 8 C 245.0740 245.7680 258.2200 C.3 1 LIG1 0.0140 9 C 244.4600 245.5750 256.8570 C.3 1 LIG1 0.0330 10 C 243.1570 245.4890 256.7300 C.3 1 LIG1 0.1590 11 CL 242.1750 246.9140 256.8720 Cl 1 LIG1 -0.0970 12 CL 242.4140 243.9510 256.4200 Cl 1 LIG1 -0.0970 13 C 246.7160 249.2110 260.1230 C.3 1 LIG1 0.2400 14 C 246.5540 249.5940 261.5710 C.ar 1 LIG1 0.0810 15 C 247.5990 249.4040 262.4580 C.ar 1 LIG1 0.1710 16 F 248.7650 248.8740 262.0240 F 1 LIG1 -0.2020 17 C 247.4500 249.7560 263.7900 C.ar 1 LIG1 0.1970 18 F 248.4710 249.5710 264.6550 F 1 LIG1 -0.1990 19 C 246.2550 250.2970 264.2340 C.ar 1 LIG1 0.1990 20 F 246.1100 250.6420 265.5330 F 1 LIG1 -0.1990 21 C 245.2090 250.4870 263.3450 C.ar 1 LIG1 0.1970 22 F 244.0430 251.0170 263.7770 F 1 LIG1 -0.1990 23 C 245.3610 250.1400 262.0120 C.ar 1 LIG1 0.1710 24 F 244.3440 250.3300 261.1450 F 1 LIG1 -0.2020 @BOND 1 12 10 1 2 10 9 1 3 10 11 1 4 9 8 1 5 7 5 1 6 8 4 1 7 8 5 1 8 4 5 1 9 4 2 1 10 5 6 1 11 2 3 2 12 2 1 1 13 1 13 1 14 13 14 1 15 24 23 1 16 14 23 ar 17 14 15 ar 18 23 21 ar 19 16 15 1 20 15 17 ar 21 21 22 1 22 21 19 ar 23 17 19 ar 24 17 18 1 25 19 20 1 @MOLECULE VINA_2158 19 21 0 0 0 SMALL GASTEIGER @ATOM 1 F 244.1630 248.4560 259.3280 F 1 LIG1 -0.2040 2 C 245.3680 247.8770 259.5210 C.ar 1 LIG1 0.1370 3 C 245.7350 246.7750 258.7690 C.ar 1 LIG1 0.0290 4 C 246.9680 246.1830 258.9670 C.ar 1 LIG1 0.0020 5 C 247.8350 246.6910 259.9180 C.ar 1 LIG1 -0.0030 6 C 247.4700 247.7910 260.6690 C.ar 1 LIG1 -0.0050 7 C 248.1930 248.5520 261.7580 C.3 1 LIG1 0.1150 8 N 247.1500 249.3350 262.4600 N.3 1 LIG1 -0.2100 9 C 246.1140 249.5530 261.4240 C.3 1 LIG1 0.1170 10 C 246.2360 248.3860 260.4720 C.ar 1 LIG1 0.0200 11 N 247.6510 250.5230 262.9090 N.3 1 LIG1 -0.2090 12 H 247.5700 251.3210 262.3650 H 1 LIG1 0.1450 13 C 248.2650 250.5880 264.1300 C.3 1 LIG1 0.2210 14 N 247.8070 249.9500 265.1960 N.pl3 1 LIG1 -0.3030 15 H 247.0160 249.3910 265.2170 H 1 LIG1 0.1500 16 C 248.6890 250.2240 266.3410 C.2 1 LIG1 0.0760 17 C 249.7690 251.1530 265.7490 C.2 1 LIG1 0.0760 18 N 249.3650 251.2930 264.3410 N.pl3 1 LIG1 -0.3030 19 H 249.8320 251.8180 263.6710 H 1 LIG1 0.1500 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 1 2 1 5 2 10 ar 6 5 6 ar 7 10 6 ar 8 10 9 1 9 6 7 1 10 9 8 1 11 7 8 1 12 12 11 1 13 8 11 1 14 11 13 1 15 19 18 1 16 13 18 1 17 13 14 1 18 18 17 1 19 14 15 1 20 14 16 1 21 17 16 2 @MOLECULE VINA_3203 23 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 244.8910 249.1760 260.7860 C.3 1 LIG1 0.0470 2 C 245.8380 248.1390 260.2530 C.ar 1 LIG1 -0.0050 3 C 245.3680 247.1890 259.3630 C.ar 1 LIG1 -0.0030 4 C 246.2220 246.2310 258.8500 C.ar 1 LIG1 -0.0000 5 C 247.5520 246.2110 259.2280 C.ar 1 LIG1 0.0010 6 C 248.0300 247.1560 260.1130 C.ar 1 LIG1 0.0140 7 C 247.1720 248.1200 260.6310 C.ar 1 LIG1 0.0450 8 N 247.6620 249.0620 261.5370 N.pl3 1 LIG1 -0.3130 9 C 246.7740 249.7700 262.3500 C.ar 1 LIG1 0.0450 10 C 247.2470 250.4060 263.4910 C.ar 1 LIG1 0.0150 11 C 246.3760 251.1040 264.3050 C.ar 1 LIG1 0.0130 12 C 245.0340 251.1710 263.9790 C.ar 1 LIG1 0.0580 13 C 244.5610 250.5420 262.8420 C.ar 1 LIG1 0.0090 14 CL 243.9370 252.0470 265.0010 Cl 1 LIG1 -0.0820 15 H 248.6170 249.2250 261.6030 H 1 LIG1 0.1520 16 C 245.4280 249.8420 262.0210 C.ar 1 LIG1 -0.0040 17 C 244.6590 250.2390 259.7090 C.3 1 LIG1 0.0070 18 C 243.1670 250.3080 259.3750 C.3 1 LIG1 -0.0220 19 C 242.7780 251.7550 259.0690 C.3 1 LIG1 -0.0770 20 N 242.0870 251.8140 257.7750 N.4 1 LIG1 0.3840 21 C 241.2780 250.6000 257.5970 C.3 1 LIG1 -0.1010 22 H 242.7670 251.8750 257.0320 H 1 LIG1 -0.0800 23 C 241.2150 252.9940 257.7370 C.3 1 LIG1 -0.1010 @BOND 1 22 20 1 2 21 20 1 3 23 20 1 4 20 19 1 5 4 5 ar 6 4 3 ar 7 19 18 1 8 5 6 ar 9 3 2 ar 10 18 17 1 11 17 1 1 12 6 7 ar 13 2 7 ar 14 2 1 1 15 7 8 1 16 1 16 1 17 8 15 1 18 8 9 1 19 16 9 ar 20 16 13 ar 21 9 10 ar 22 13 12 ar 23 10 11 ar 24 12 11 ar 25 12 14 1 @MOLECULE VINA_3647 26 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 244.3600 250.1160 260.4030 C.cat 1 LIG1 0.4390 2 N 244.7920 250.2930 261.6410 N.2 1 LIG1 -0.0030 3 C 245.9760 249.8220 262.0160 C.ar 1 LIG1 0.3550 4 N 246.6950 249.8330 263.1850 N.ar 1 LIG1 -0.1530 5 C 247.8650 249.1700 262.9530 C.ar 1 LIG1 0.2820 6 N 247.9070 248.7650 261.7180 N.ar 1 LIG1 -0.1900 7 C 246.7670 249.1320 261.0820 C.ar 1 LIG1 0.2430 8 C 246.2670 248.9680 259.7790 C.3 1 LIG1 0.2950 9 N 245.0720 249.4710 259.4880 N.pl3 1 LIG1 -0.1690 10 H 244.7150 249.3660 258.5930 H 1 LIG1 0.2970 11 C 246.2800 250.4400 264.4520 C.3 1 LIG1 0.1670 12 C 247.1250 251.7020 264.7470 C.3 1 LIG1 0.0500 13 C 248.2470 251.1190 265.6370 C.3 1 LIG1 0.0340 14 C 247.6430 249.8770 266.2500 C.3 1 LIG1 0.0070 15 C 246.5700 249.5060 265.6040 C.3 1 LIG1 0.0470 16 C 249.4670 250.7560 264.7890 C.3 1 LIG1 0.1370 17 O 249.9200 251.9150 264.0860 O.3 1 LIG1 -0.3820 18 H 250.2330 252.6270 264.6620 H 1 LIG1 0.2100 19 N 243.1200 250.6210 260.0490 N.pl3 1 LIG1 -0.2410 20 H 242.5770 251.0830 260.7090 H 1 LIG1 0.1270 21 H 242.7930 250.5160 259.1420 H 1 LIG1 0.1270 22 N 247.0040 248.2970 258.8190 N.3 1 LIG1 -0.2260 23 H 247.7110 248.7560 258.3420 H 1 LIG1 0.2920 24 C 246.7140 246.8900 258.5250 C.3 1 LIG1 0.1570 25 C 245.7960 246.1410 259.4920 C.3 1 LIG1 0.0510 26 C 247.2950 245.8360 259.4690 C.3 1 LIG1 0.0510 @BOND 1 23 22 1 2 24 22 1 3 24 26 1 4 24 25 1 5 10 9 1 6 22 8 1 7 21 19 1 8 26 25 1 9 9 8 1 10 9 1 1 11 8 7 1 12 19 1 1 13 19 20 1 14 1 2 2 15 7 6 ar 16 7 3 ar 17 2 3 1 18 6 5 ar 19 3 4 ar 20 5 4 ar 21 4 11 1 22 17 18 1 23 17 16 1 24 11 12 1 25 11 15 1 26 12 13 1 27 16 13 1 28 15 14 1 29 13 14 1 @MOLECULE VINA_1488 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 247.4070 248.8750 261.3600 C.ar 1 LIG1 0.2060 2 O 246.3240 249.5770 261.7250 O.2 1 LIG1 -0.4380 3 C 246.5490 250.0820 262.9580 C.ar 1 LIG1 0.1640 4 C 247.8120 249.6670 263.3250 C.ar 1 LIG1 0.1180 5 N 248.2970 248.9250 262.3090 N.ar 1 LIG1 -0.2120 6 C 245.6260 250.9150 263.7520 C.ar 1 LIG1 0.0360 7 C 246.0390 252.1630 264.2250 C.ar 1 LIG1 0.0030 8 C 245.1720 252.9380 264.9670 C.ar 1 LIG1 0.0000 9 C 243.8960 252.4800 265.2450 C.ar 1 LIG1 0.0000 10 C 243.4800 251.2450 264.7800 C.ar 1 LIG1 0.0000 11 C 244.3350 250.4630 264.0320 C.ar 1 LIG1 0.0030 12 C 248.5040 249.9760 264.5990 C.ar 1 LIG1 0.0210 13 C 247.8710 249.7300 265.8170 C.ar 1 LIG1 0.0020 14 C 248.5200 250.0190 267.0000 C.ar 1 LIG1 0.0000 15 C 249.7980 250.5520 266.9800 C.ar 1 LIG1 0.0000 16 C 250.4280 250.8040 265.7740 C.ar 1 LIG1 0.0000 17 C 249.7910 250.5150 264.5850 C.ar 1 LIG1 0.0020 18 C 247.5680 248.1410 260.0540 C.3 1 LIG1 0.0970 19 C 247.7930 246.6530 260.3310 C.3 1 LIG1 0.1240 20 C 246.5830 245.8710 259.8910 C.2 1 LIG1 0.3650 21 O 246.4530 244.7070 260.2320 O.co2 1 LIG1 -0.2460 22 O 245.7350 246.4010 259.1940 O.co2 1 LIG1 -0.2460 @BOND 1 22 20 ar 2 20 21 ar 3 20 19 1 4 18 19 1 5 18 1 1 6 1 2 ar 7 1 5 ar 8 2 3 ar 9 5 4 ar 10 3 4 ar 11 3 6 1 12 4 12 1 13 6 11 ar 14 6 7 ar 15 11 10 ar 16 7 8 ar 17 17 12 ar 18 17 16 ar 19 12 13 ar 20 10 9 ar 21 8 9 ar 22 16 15 ar 23 13 14 ar 24 15 14 ar