@MOLECULE PG_P04_J001_anline.log 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 H 0.0000 -1.7077 2.1648 H 1 LIG1 0.0618 2 C 0.0000 -1.1549 1.2315 C.ar 1 LIG1 -0.0600 3 C 0.0000 0.2201 1.2456 C.ar 1 LIG1 -0.0410 4 H 0.0000 0.7725 2.1805 H 1 LIG1 0.0636 5 C -0.0000 0.9369 0.0000 C.ar 1 LIG1 0.0245 6 N -0.0000 2.2742 0.0000 N.pl3 1 LIG1 -0.3580 7 C 0.0000 0.2201 -1.2456 C.ar 1 LIG1 -0.0410 8 H 0.0000 0.7725 -2.1805 H 1 LIG1 0.0636 9 C 0.0000 -1.1549 -1.2315 C.ar 1 LIG1 -0.0600 10 H 0.0000 -1.7077 -2.1648 H 1 LIG1 0.0618 11 C 0.0000 -1.8543 -0.0000 C.ar 1 LIG1 -0.0616 12 H 0.0000 -2.9397 -0.0000 H 1 LIG1 0.0618 13 H -0.0002 2.8065 0.8637 H 1 LIG1 0.1423 14 H -0.0002 2.8065 -0.8637 H 1 LIG1 0.1423 @BOND 1 8 7 1 2 10 9 1 3 7 9 ar 4 7 5 ar 5 9 11 ar 6 14 6 1 7 5 6 1 8 5 3 ar 9 6 13 1 10 11 12 1 11 11 2 ar 12 2 3 ar 13 2 1 1 14 3 4 1 @MOLECULE PG_P04_J002_paminoanline.log 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0000 0.6846 -1.2321 C.ar 1 LIG1 -0.0393 2 C 0.0000 1.4103 -0.0000 C.ar 1 LIG1 0.0247 3 C -0.0000 0.6846 1.2321 C.ar 1 LIG1 -0.0393 4 C -0.0000 -0.6846 1.2321 C.ar 1 LIG1 -0.0393 5 C -0.0000 -1.4103 0.0000 C.ar 1 LIG1 0.0247 6 C -0.0000 -0.6846 -1.2321 C.ar 1 LIG1 -0.0393 7 H 0.0000 -1.2279 -2.1721 H 1 LIG1 0.0636 8 N 0.0000 -2.7561 0.0000 N.pl3 1 LIG1 -0.3580 9 H -0.0002 -3.2857 0.8616 H 1 LIG1 0.1423 10 H -0.0002 -3.2857 -0.8616 H 1 LIG1 0.1423 11 H 0.0000 -1.2279 2.1721 H 1 LIG1 0.0636 12 H -0.0000 1.2279 2.1721 H 1 LIG1 0.0636 13 N -0.0000 2.7561 -0.0000 N.pl3 1 LIG1 -0.3580 14 H 0.0002 3.2857 -0.8616 H 1 LIG1 0.1423 15 H 0.0002 3.2857 0.8616 H 1 LIG1 0.1423 16 H -0.0000 1.2279 -2.1721 H 1 LIG1 0.0636 @BOND 1 7 6 1 2 16 1 1 3 1 6 ar 4 1 2 ar 5 6 5 ar 6 10 8 1 7 14 13 1 8 2 13 1 9 2 3 ar 10 5 8 1 11 5 4 ar 12 8 9 1 13 13 15 1 14 3 4 ar 15 3 12 1 16 4 11 1 @MOLECULE PG_P04_J003_Nbocpaminoaniline.log 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 H -1.1476 -1.7596 0.0001 H 1 LIG1 0.0637 2 C -1.8595 -0.9459 0.0000 C.ar 1 LIG1 -0.0386 3 C -3.2084 -1.1893 -0.0001 C.ar 1 LIG1 -0.0393 4 C -4.1521 -0.1163 -0.0001 C.ar 1 LIG1 0.0247 5 N -5.4728 -0.3679 -0.0001 N.pl3 1 LIG1 -0.3580 6 H -5.8298 -1.3145 -0.0003 H 1 LIG1 0.1423 7 H -6.1550 0.3790 -0.0003 H 1 LIG1 0.1423 8 C -3.6698 1.2302 -0.0000 C.ar 1 LIG1 -0.0393 9 C -2.3240 1.4762 0.0001 C.ar 1 LIG1 -0.0386 10 C -1.3786 0.4013 0.0001 C.ar 1 LIG1 0.0366 11 N -0.0567 0.7269 0.0001 N.am 1 LIG1 -0.2512 12 C 1.0759 -0.1450 0.0001 C.2 1 LIG1 0.4050 13 O 0.9809 -1.3517 0.0002 O.2 1 LIG1 -0.2261 14 O 2.1519 0.6211 -0.0000 O.3 1 LIG1 -0.4444 15 C 3.5558 0.0410 -0.0001 C.3 1 LIG1 0.1068 16 C 3.7471 -0.7766 1.2759 C.3 1 LIG1 -0.0253 17 H 3.1202 -1.6696 1.2858 H 1 LIG1 0.0268 18 H 3.5317 -0.1717 2.1619 H 1 LIG1 0.0268 19 H 4.7928 -1.0938 1.3339 H 1 LIG1 0.0268 20 C 4.4152 1.3021 -0.0001 C.3 1 LIG1 -0.0253 21 H 5.4715 1.0191 -0.0001 H 1 LIG1 0.0268 22 H 4.2235 1.9086 0.8894 H 1 LIG1 0.0268 23 H 4.2234 1.9085 -0.8898 H 1 LIG1 0.0268 24 C 3.7470 -0.7767 -1.2760 C.3 1 LIG1 -0.0253 25 H 3.5316 -0.1719 -2.1620 H 1 LIG1 0.0268 26 H 4.7927 -1.0939 -1.3340 H 1 LIG1 0.0268 27 H 3.1202 -1.6698 -1.2857 H 1 LIG1 0.0268 28 H 0.1860 1.7124 0.0001 H 1 LIG1 0.1582 29 H -1.9650 2.5012 0.0001 H 1 LIG1 0.0637 30 H -4.3760 2.0547 -0.0000 H 1 LIG1 0.0636 31 H -3.5687 -2.2137 -0.0001 H 1 LIG1 0.0636 @BOND 1 25 24 1 2 26 24 1 3 27 24 1 4 24 15 1 5 23 20 1 6 6 5 1 7 7 5 1 8 31 3 1 9 3 4 ar 10 3 2 ar 11 4 5 1 12 4 8 ar 13 21 20 1 14 15 20 1 15 15 14 1 16 15 16 1 17 20 22 1 18 2 10 ar 19 2 1 1 20 30 8 1 21 14 12 1 22 8 9 ar 23 12 11 am 24 12 13 2 25 11 10 1 26 11 28 1 27 10 9 ar 28 9 29 1 29 16 17 1 30 16 19 1 31 16 18 1 @MOLECULE PG_P04_J004_pnitroanline.log 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 H -0.5942 -2.1572 0.0003 H 1 LIG1 0.0641 2 C -0.0165 -1.2401 0.0002 C.ar 1 LIG1 -0.0297 3 C 1.3578 -1.2479 0.0004 C.ar 1 LIG1 -0.0389 4 H 1.9077 -2.1842 0.0008 H 1 LIG1 0.0637 5 C 2.0751 0.0000 0.0001 C.ar 1 LIG1 0.0247 6 N 3.4091 -0.0000 -0.0002 N.pl3 1 LIG1 -0.3580 7 C 1.3578 1.2479 0.0003 C.ar 1 LIG1 -0.0389 8 H 1.9077 2.1842 0.0007 H 1 LIG1 0.0637 9 C -0.0165 1.2401 0.0001 C.ar 1 LIG1 -0.0297 10 H -0.5942 2.1572 0.0002 H 1 LIG1 0.0641 11 C -0.6881 -0.0000 -0.0000 C.ar 1 LIG1 0.1263 12 H 3.9429 -0.8642 -0.0016 H 1 LIG1 0.1423 13 H 3.9429 0.8642 -0.0016 H 1 LIG1 0.1423 14 N -2.1757 0.0000 -0.0003 N.pl3 1 LIG1 0.0564 15 O -2.7228 -1.0966 -0.0002 O.2 1 LIG1 -0.1261 16 O -2.7228 1.0966 -0.0000 O.2 1 LIG1 -0.1261 @BOND 1 12 6 1 2 13 6 1 3 14 15 2 4 14 11 1 5 14 16 2 6 6 5 1 7 11 9 ar 8 11 2 ar 9 5 7 ar 10 5 3 ar 11 9 10 1 12 9 7 ar 13 2 1 1 14 2 3 ar 15 7 8 1 16 3 4 1 @MOLECULE PG_P04_J005_maminoaniline.log 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 H 0.0000 2.8975 0.0000 H 1 LIG1 0.0619 2 C 0.0000 1.8132 0.0000 C.ar 1 LIG1 -0.0583 3 C -1.2029 1.1181 0.0000 C.ar 1 LIG1 -0.0409 4 H -2.1490 1.6508 0.0000 H 1 LIG1 0.0636 5 C -1.2086 -0.3318 -0.0000 C.ar 1 LIG1 0.0263 6 N -2.4031 -0.9552 0.0000 N.pl3 1 LIG1 -0.3579 7 C 0.0000 -1.0363 0.0000 C.ar 1 LIG1 -0.0204 8 H 0.0000 -2.1216 -0.0000 H 1 LIG1 0.0654 9 C 1.2086 -0.3318 0.0000 C.ar 1 LIG1 0.0263 10 C 1.2029 1.1181 -0.0000 C.ar 1 LIG1 -0.0409 11 H -3.2704 -0.4369 -0.0000 H 1 LIG1 0.1423 12 H -2.4739 -1.9637 -0.0000 H 1 LIG1 0.1423 13 H 2.1490 1.6508 -0.0000 H 1 LIG1 0.0636 14 N 2.4031 -0.9552 -0.0000 N.pl3 1 LIG1 -0.3579 15 H 2.4739 -1.9637 0.0000 H 1 LIG1 0.1423 16 H 3.2704 -0.4369 0.0000 H 1 LIG1 0.1423 @BOND 1 1 2 1 2 2 3 ar 3 2 10 ar 4 3 4 1 5 3 5 ar 6 5 6 1 7 5 7 ar 8 6 11 1 9 6 12 1 10 7 8 1 11 7 9 ar 12 9 10 ar 13 9 14 1 14 10 13 1 15 14 15 1 16 14 16 1 @MOLECULE PG_P04_J006_oaminoanline.log 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 H 2.8392 1.2460 -0.0786 H 1 LIG1 0.0618 2 C 1.8948 0.7133 -0.0472 C.ar 1 LIG1 -0.0599 3 C 0.7139 1.4137 -0.0754 C.ar 1 LIG1 -0.0393 4 H 0.7118 2.4986 -0.1141 H 1 LIG1 0.0636 5 C -0.5265 0.7282 0.0014 C.ar 1 LIG1 0.0455 6 N -1.6884 1.4136 0.0685 N.pl3 1 LIG1 -0.3565 7 C -0.5265 -0.7282 -0.0014 C.ar 1 LIG1 0.0455 8 C 0.7139 -1.4137 0.0754 C.ar 1 LIG1 -0.0393 9 C 1.8948 -0.7133 0.0472 C.ar 1 LIG1 -0.0599 10 H -1.6734 2.4259 0.0646 H 1 LIG1 0.1424 11 H -2.5524 0.9963 0.3853 H 1 LIG1 0.1424 12 H 2.8392 -1.2460 0.0786 H 1 LIG1 0.0618 13 H 0.7118 -2.4986 0.1141 H 1 LIG1 0.0636 14 N -1.6884 -1.4136 -0.0685 N.pl3 1 LIG1 -0.3565 15 H -2.5524 -0.9963 -0.3853 H 1 LIG1 0.1424 16 H -1.6734 -2.4259 -0.0646 H 1 LIG1 0.1424 @BOND 1 15 14 1 2 4 3 1 3 1 2 1 4 3 2 ar 5 3 5 ar 6 14 16 1 7 14 7 1 8 2 9 ar 9 7 5 ar 10 7 8 ar 11 5 6 1 12 9 8 ar 13 9 12 1 14 10 6 1 15 6 11 1 16 8 13 1 @MOLECULE PG_P04_J007_analyte6.log 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 H 1.8981 2.7728 0.0000 H 1 LIG1 0.0636 2 C 2.3382 1.7798 0.0000 C.ar 1 LIG1 -0.0403 3 C 3.7252 1.6348 0.0000 C.ar 1 LIG1 -0.0583 4 H 4.3603 2.5136 0.0000 H 1 LIG1 0.0619 5 C 4.2843 0.3689 0.0000 C.ar 1 LIG1 -0.0409 6 C 3.4194 -0.7915 0.0000 C.ar 1 LIG1 0.0263 7 C 2.0185 -0.6530 -0.0000 C.ar 1 LIG1 -0.0197 8 H 1.3735 -1.5211 -0.0000 H 1 LIG1 0.0654 9 C 1.4676 0.6242 -0.0000 C.ar 1 LIG1 0.0382 10 N 0.1238 0.8906 -0.0000 N.am 1 LIG1 -0.2511 11 H -0.1707 1.8602 -0.0000 H 1 LIG1 0.1582 12 C -0.9426 -0.0447 -0.0000 C.2 1 LIG1 0.4050 13 O -0.7670 -1.2455 -0.0000 O.2 1 LIG1 -0.2261 14 O -2.0739 0.6410 -0.0000 O.3 1 LIG1 -0.4444 15 C -3.4288 -0.0365 0.0000 C.3 1 LIG1 0.1068 16 C -3.5646 -0.8662 -1.2757 C.3 1 LIG1 -0.0253 17 H -3.3922 -0.2477 -2.1618 H 1 LIG1 0.0268 18 H -2.8761 -1.7127 -1.2859 H 1 LIG1 0.0268 19 H -4.5855 -1.2559 -1.3334 H 1 LIG1 0.0268 20 C -4.3782 1.1586 0.0000 C.3 1 LIG1 -0.0253 21 H -5.4113 0.8000 0.0000 H 1 LIG1 0.0268 22 H -4.2305 1.7776 0.8894 H 1 LIG1 0.0268 23 H -4.2305 1.7776 -0.8894 H 1 LIG1 0.0268 24 C -3.5646 -0.8662 1.2757 C.3 1 LIG1 -0.0253 25 H -3.3922 -0.2477 2.1618 H 1 LIG1 0.0268 26 H -4.5855 -1.2559 1.3334 H 1 LIG1 0.0268 27 H -2.8761 -1.7127 1.2859 H 1 LIG1 0.0268 28 H 5.3616 0.2336 0.0000 H 1 LIG1 0.0636 29 N 3.9919 -2.0078 -0.0000 N.pl3 1 LIG1 -0.3579 30 H 4.9966 -2.1232 0.0000 H 1 LIG1 0.1423 31 H 3.4311 -2.8506 0.0000 H 1 LIG1 0.1423 @BOND 1 17 16 1 2 19 16 1 3 18 16 1 4 16 15 1 5 23 20 1 6 31 29 1 7 1 2 1 8 30 29 1 9 29 6 1 10 28 5 1 11 21 20 1 12 20 15 1 13 20 22 1 14 15 14 1 15 15 24 1 16 6 5 ar 17 6 7 ar 18 2 3 ar 19 2 9 ar 20 3 4 1 21 3 5 ar 22 14 12 1 23 7 8 1 24 7 9 ar 25 9 10 1 26 10 11 1 27 10 12 am 28 12 13 2 29 24 27 1 30 24 26 1 31 24 25 1 @MOLECULE PG_P04_J008_analyte9.log 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 H -2.0447 2.5716 -0.0000 H 1 LIG1 0.0637 2 C -2.5248 1.5974 -0.0000 C.ar 1 LIG1 -0.0386 3 C -3.9033 1.5216 0.0000 C.ar 1 LIG1 -0.0599 4 H -4.4888 2.4348 0.0000 H 1 LIG1 0.0618 5 C -4.5580 0.2590 0.0000 C.ar 1 LIG1 -0.0599 6 C -3.8130 -0.8871 0.0000 C.ar 1 LIG1 -0.0392 7 C -2.3791 -0.8531 -0.0000 C.ar 1 LIG1 0.0462 8 C -1.7100 0.4434 -0.0000 C.ar 1 LIG1 0.0570 9 N -0.3464 0.6817 -0.0001 N.am 1 LIG1 -0.2494 10 H -0.1033 1.6671 -0.0001 H 1 LIG1 0.1582 11 C 0.8110 -0.1208 -0.0000 C.2 1 LIG1 0.4051 12 O 0.8101 -1.3464 -0.0000 O.2 1 LIG1 -0.2261 13 O 1.8532 0.6791 -0.0000 O.3 1 LIG1 -0.4444 14 C 3.2934 0.1710 0.0000 C.3 1 LIG1 0.1068 15 C 3.5256 -0.6324 1.2769 C.3 1 LIG1 -0.0253 16 H 3.2737 -0.0405 2.1619 H 1 LIG1 0.0268 17 H 2.9536 -1.5615 1.2862 H 1 LIG1 0.0268 18 H 4.5880 -0.8875 1.3379 H 1 LIG1 0.0268 19 C 4.0782 1.4792 -0.0000 C.3 1 LIG1 -0.0253 20 H 5.1485 1.2554 0.0000 H 1 LIG1 0.0268 21 H 3.8532 2.0735 -0.8898 H 1 LIG1 0.0268 22 H 3.8532 2.0736 0.8898 H 1 LIG1 0.0268 23 C 3.5257 -0.6325 -1.2768 C.3 1 LIG1 -0.0253 24 H 3.2737 -0.0407 -2.1618 H 1 LIG1 0.0268 25 H 4.5880 -0.8876 -1.3378 H 1 LIG1 0.0268 26 H 2.9537 -1.5616 -1.2861 H 1 LIG1 0.0268 27 H -5.6412 0.2085 0.0001 H 1 LIG1 0.0618 28 H -4.2923 -1.8614 0.0000 H 1 LIG1 0.0636 29 N -1.7106 -2.0086 -0.0000 N.pl3 1 LIG1 -0.3565 30 H -2.2251 -2.8817 -0.0000 H 1 LIG1 0.1424 31 H -0.6719 -2.0094 -0.0000 H 1 LIG1 0.1424 @BOND 1 24 23 1 2 25 23 1 3 26 23 1 4 23 14 1 5 21 19 1 6 9 10 1 7 9 11 am 8 9 8 1 9 2 1 1 10 2 3 ar 11 2 8 ar 12 31 29 1 13 30 29 1 14 29 7 1 15 28 6 1 16 20 19 1 17 19 14 1 18 19 22 1 19 11 12 2 20 11 13 1 21 3 4 1 22 3 5 ar 23 5 6 ar 24 5 27 1 25 6 7 ar 26 7 8 ar 27 13 14 1 28 14 15 1 29 15 17 1 30 15 18 1 31 15 16 1 @MOLECULE PG_P04_J009_mnitroanline.log 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 H -1.0727 2.2090 -0.0000 H 1 LIG1 0.0640 2 C -0.2715 1.4776 0.0000 C.ar 1 LIG1 -0.0314 3 C 1.0881 1.8689 0.0000 C.ar 1 LIG1 -0.0579 4 H 1.3377 2.9244 0.0000 H 1 LIG1 0.0619 5 C 2.0873 0.9226 0.0000 C.ar 1 LIG1 -0.0409 6 C 1.7430 -0.4725 0.0000 C.ar 1 LIG1 0.0267 7 C 0.3643 -0.8760 0.0000 C.ar 1 LIG1 -0.0108 8 H 0.0754 -1.9224 0.0000 H 1 LIG1 0.0659 9 C -0.5924 0.1067 0.0000 C.ar 1 LIG1 0.1279 10 N -2.0280 -0.2977 0.0000 N.pl3 1 LIG1 0.0565 11 O -2.8493 0.6098 0.0000 O.2 1 LIG1 -0.1261 12 O -2.2583 -1.5003 -0.0000 O.2 1 LIG1 -0.1261 13 H 3.1331 1.2147 0.0000 H 1 LIG1 0.0636 14 N 2.7008 -1.4042 0.0000 N.pl3 1 LIG1 -0.3579 15 H 3.6855 -1.1560 0.0000 H 1 LIG1 0.1423 16 H 2.4798 -2.3956 0.0000 H 1 LIG1 0.1423 @BOND 1 1 2 1 2 2 3 ar 3 2 9 ar 4 3 4 1 5 3 5 ar 6 5 6 ar 7 5 13 1 8 6 7 ar 9 6 14 1 10 7 8 1 11 7 9 ar 12 9 10 1 13 10 11 2 14 10 12 2 15 14 15 1 16 14 16 1 @MOLECULE PG_P04_J010_onitroanline.log 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 H -0.1171 -2.3927 -0.0000 H 1 LIG1 0.0641 2 C 0.4422 -1.4635 -0.0000 C.ar 1 LIG1 -0.0297 3 C 1.8594 -1.4711 -0.0000 C.ar 1 LIG1 -0.0595 4 H 2.3821 -2.4221 -0.0000 H 1 LIG1 0.0618 5 C 2.5840 -0.2630 0.0000 C.ar 1 LIG1 -0.0599 6 C 1.9122 0.9395 0.0000 C.ar 1 LIG1 -0.0388 7 C 0.4711 0.9831 0.0000 C.ar 1 LIG1 0.0551 8 C -0.2453 -0.2745 -0.0000 C.ar 1 LIG1 0.1467 9 N -1.7266 -0.3319 0.0000 N.pl3 1 LIG1 0.0582 10 O -2.2449 -1.4329 0.0000 O.2 1 LIG1 -0.1261 11 O -2.3402 0.7447 -0.0000 O.2 1 LIG1 -0.1261 12 H 3.6686 -0.2789 0.0000 H 1 LIG1 0.0618 13 H 2.4542 1.8808 0.0000 H 1 LIG1 0.0637 14 N -0.1410 2.1617 0.0000 N.pl3 1 LIG1 -0.3562 15 H -1.1658 2.1797 -0.0000 H 1 LIG1 0.1424 16 H 0.3899 3.0275 0.0000 H 1 LIG1 0.1424 @BOND 1 1 2 1 2 2 3 ar 3 2 8 ar 4 3 4 1 5 3 5 ar 6 5 6 ar 7 5 12 1 8 6 7 ar 9 6 13 1 10 7 8 ar 11 7 14 1 12 8 9 1 13 9 10 2 14 9 11 2 15 14 15 1 16 14 16 1 @MOLECULE PG_P04_J011_paminophenol.log 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 H 1.2638 -2.1644 -0.0000 H 1 LIG1 0.0655 2 C 0.7104 -1.2297 -0.0000 C.ar 1 LIG1 -0.0184 3 C -0.6610 -1.2387 -0.0000 C.ar 1 LIG1 -0.0376 4 H -1.2019 -2.1800 -0.0000 H 1 LIG1 0.0637 5 C -1.3902 -0.0045 -0.0000 C.ar 1 LIG1 0.0248 6 N -2.7317 -0.0136 -0.0000 N.pl3 1 LIG1 -0.3580 7 C -0.6748 1.2377 -0.0000 C.ar 1 LIG1 -0.0376 8 H -1.2264 2.1728 -0.0000 H 1 LIG1 0.0637 9 C 0.6937 1.2425 -0.0000 C.ar 1 LIG1 -0.0184 10 H 1.2590 2.1680 -0.0000 H 1 LIG1 0.0655 11 C 1.4077 0.0099 0.0000 C.ar 1 LIG1 0.1170 12 H -3.2579 -0.8789 0.0001 H 1 LIG1 0.1423 13 H -3.2674 0.8460 0.0001 H 1 LIG1 0.1423 14 O 2.7327 0.0992 0.0000 O.3 1 LIG1 -0.5068 15 H 3.1766 -0.7650 0.0000 H 1 LIG1 0.2921 @BOND 1 1 2 1 2 2 3 ar 3 2 11 ar 4 3 4 1 5 3 5 ar 6 5 6 1 7 5 7 ar 8 6 12 1 9 6 13 1 10 7 8 1 11 7 9 ar 12 9 10 1 13 9 11 ar 14 11 14 1 15 14 15 1 @MOLECULE PG_P04_J012_pmethoxyaniline.log 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 H 0.4928 2.3885 0.0003 H 1 LIG1 0.0655 2 C 0.0539 1.3967 0.0003 C.ar 1 LIG1 -0.0182 3 C -1.3007 1.2143 0.0001 C.ar 1 LIG1 -0.0376 4 H -1.9699 2.0693 0.0002 H 1 LIG1 0.0637 5 C -1.8457 -0.1104 -0.0001 C.ar 1 LIG1 0.0248 6 N -3.1754 -0.2988 -0.0004 N.pl3 1 LIG1 -0.3580 7 C -0.9582 -1.2337 0.0004 C.ar 1 LIG1 -0.0376 8 H -1.3708 -2.2382 0.0007 H 1 LIG1 0.0637 9 C 0.4028 -1.0503 0.0005 C.ar 1 LIG1 -0.0182 10 H 1.0601 -1.9110 0.0009 H 1 LIG1 0.0655 11 C 0.9346 0.2706 0.0002 C.ar 1 LIG1 0.1202 12 H -3.8203 0.4815 -0.0010 H 1 LIG1 0.1423 13 H -3.5806 -1.2264 -0.0008 H 1 LIG1 0.1423 14 O 2.2229 0.5642 0.0001 O.3 1 LIG1 -0.4951 15 C 3.2380 -0.4694 -0.0006 C.3 1 LIG1 0.0788 16 H 3.1496 -1.0809 -0.9020 H 1 LIG1 0.0660 17 H 4.1836 0.0682 -0.0023 H 1 LIG1 0.0660 18 H 3.1520 -1.0794 0.9021 H 1 LIG1 0.0660 @BOND 1 16 15 1 2 17 15 1 3 12 6 1 4 13 6 1 5 15 14 1 6 15 18 1 7 6 5 1 8 5 3 ar 9 5 7 ar 10 3 4 1 11 3 2 ar 12 14 11 1 13 11 2 ar 14 11 9 ar 15 2 1 1 16 7 9 ar 17 7 8 1 18 9 10 1 @MOLECULE PG_P04_J013_methyl_paminobenzoate.log 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 H 0.3029 -2.0105 -0.0014 H 1 LIG1 0.0626 2 C -0.3492 -1.1452 -0.0008 C.ar 1 LIG1 -0.0460 3 C -1.7140 -1.2972 -0.0008 C.ar 1 LIG1 -0.0403 4 H -2.1661 -2.2846 -0.0014 H 1 LIG1 0.0636 5 C -2.5576 -0.1328 0.0001 C.ar 1 LIG1 0.0246 6 N -3.8860 -0.2723 0.0006 N.pl3 1 LIG1 -0.3580 7 C -1.9724 1.1796 0.0003 C.ar 1 LIG1 -0.0403 8 H -2.6170 2.0535 0.0006 H 1 LIG1 0.0636 9 C -0.6068 1.3080 0.0002 C.ar 1 LIG1 -0.0460 10 H -0.1313 2.2830 0.0004 H 1 LIG1 0.0626 11 C 0.2233 0.1547 -0.0002 C.ar 1 LIG1 0.0591 12 H -4.3255 -1.1867 0.0008 H 1 LIG1 0.1423 13 H -4.5047 0.5319 0.0016 H 1 LIG1 0.1423 14 C 1.7108 0.3765 -0.0002 C.2 1 LIG1 0.3389 15 O 2.1931 1.4909 -0.0010 O.2 1 LIG1 -0.2450 16 O 2.3891 -0.7709 0.0007 O.3 1 LIG1 -0.4645 17 C 3.8408 -0.6606 0.0008 C.3 1 LIG1 0.0820 18 H 4.2019 -1.6867 0.0022 H 1 LIG1 0.0661 19 H 4.1673 -0.1273 -0.8935 H 1 LIG1 0.0661 20 H 4.1671 -0.1249 0.8937 H 1 LIG1 0.0661 @BOND 1 19 17 1 2 4 3 1 3 1 2 1 4 15 14 2 5 2 3 ar 6 2 11 ar 7 3 5 ar 8 11 14 1 9 11 9 ar 10 14 16 1 11 5 7 ar 12 5 6 1 13 9 7 ar 14 9 10 1 15 7 8 1 16 6 12 1 17 6 13 1 18 16 17 1 19 17 18 1 20 17 20 1 @MOLECULE PG_P04_J014_aminoindole.log 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 H -0.0288 2.7290 0.0000 H 1 LIG1 0.0639 2 C -0.2485 1.6663 0.0000 C.ar 1 LIG1 -0.0361 3 C -1.5448 1.2184 -0.0000 C.ar 1 LIG1 -0.0391 4 H -2.3692 1.9238 0.0000 H 1 LIG1 0.0637 5 C -1.8319 -0.1905 0.0000 C.ar 1 LIG1 0.0252 6 N -3.1105 -0.6086 -0.0000 N.pl3 1 LIG1 -0.3579 7 C -0.7749 -1.1605 0.0000 C.ar 1 LIG1 -0.0319 8 H -1.0148 -2.2198 -0.0000 H 1 LIG1 0.0642 9 C 0.5307 -0.7151 0.0000 C.ar 1 LIG1 0.0014 10 C 0.7896 0.7014 0.0000 C.ar 1 LIG1 0.0466 11 H -3.8815 0.0472 0.0000 H 1 LIG1 0.1423 12 H -3.3472 -1.5926 0.0000 H 1 LIG1 0.1423 13 C 1.8194 -1.3746 -0.0000 C.ar 1 LIG1 -0.0366 14 H 2.0039 -2.4387 0.0000 H 1 LIG1 0.0638 15 N 2.1326 0.8578 0.0000 N.ar 1 LIG1 -0.3606 16 H 2.6208 1.7444 -0.0000 H 1 LIG1 0.1653 17 C 2.7639 -0.3924 -0.0000 C.ar 1 LIG1 0.0027 18 H 3.8420 -0.4559 -0.0000 H 1 LIG1 0.0807 @BOND 1 10 15 ar 2 10 9 ar 3 10 2 ar 4 18 17 1 5 17 15 ar 6 17 13 ar 7 16 15 1 8 14 13 1 9 13 9 ar 10 12 6 1 11 11 6 1 12 1 2 1 13 9 7 ar 14 8 7 1 15 7 5 ar 16 6 5 1 17 5 3 ar 18 4 3 1 19 3 2 ar @MOLECULE PG_P04_J015_otherindole.log 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 H -1.1332 -2.1810 -0.0000 H 1 LIG1 0.0639 2 C -1.8162 -1.3424 -0.0000 C.ar 1 LIG1 -0.0353 3 C -3.1761 -1.5206 0.0000 C.ar 1 LIG1 -0.0391 4 H -3.5934 -2.5225 0.0000 H 1 LIG1 0.0637 5 C -4.0705 -0.3948 0.0000 C.ar 1 LIG1 0.0252 6 N -5.3987 -0.6025 0.0000 N.pl3 1 LIG1 -0.3579 7 C -3.5637 0.9448 0.0000 C.ar 1 LIG1 -0.0319 8 H -4.2516 1.7851 0.0000 H 1 LIG1 0.0642 9 C -2.1983 1.1316 -0.0000 C.ar 1 LIG1 0.0021 10 C -1.3208 -0.0114 -0.0000 C.ar 1 LIG1 0.0596 11 H -5.7866 -1.5375 -0.0000 H 1 LIG1 0.1423 12 H -6.0562 0.1670 -0.0000 H 1 LIG1 0.1423 13 C -1.3591 2.3104 -0.0000 C.ar 1 LIG1 -0.0358 14 H -1.6885 3.3393 -0.0000 H 1 LIG1 0.0639 15 N -0.0386 0.4659 -0.0000 N.ar 1 LIG1 -0.2529 16 C -0.0733 1.8818 -0.0000 C.ar 1 LIG1 0.0168 17 H 0.8554 2.4289 -0.0000 H 1 LIG1 0.0815 18 C 1.1539 -0.3457 -0.0000 C.2 1 LIG1 0.4204 19 C 3.6265 -0.1236 0.0000 C.3 1 LIG1 0.1070 20 C 3.8293 -0.9372 -1.2761 C.3 1 LIG1 -0.0253 21 H 3.2175 -1.8405 -1.2853 H 1 LIG1 0.0268 22 H 3.6030 -0.3358 -2.1618 H 1 LIG1 0.0268 23 H 4.8801 -1.2367 -1.3351 H 1 LIG1 0.0268 24 C 4.4649 1.1512 0.0000 C.3 1 LIG1 -0.0253 25 H 4.2646 1.7542 0.8902 H 1 LIG1 0.0268 26 H 5.5255 0.8849 0.0000 H 1 LIG1 0.0268 27 H 4.2646 1.7542 -0.8902 H 1 LIG1 0.0268 28 C 3.8293 -0.9372 1.2761 C.3 1 LIG1 -0.0253 29 H 3.6030 -0.3358 2.1618 H 1 LIG1 0.0268 30 H 3.2175 -1.8405 1.2853 H 1 LIG1 0.0268 31 H 4.8801 -1.2367 1.3351 H 1 LIG1 0.0268 32 O 2.2104 0.4363 0.0000 O.3 1 LIG1 -0.4425 33 O 1.0777 -1.5529 -0.0000 O.2 1 LIG1 -0.2227 @BOND 1 22 20 1 2 23 20 1 3 21 20 1 4 20 19 1 5 27 24 1 6 17 16 1 7 33 18 2 8 32 19 1 9 32 18 1 10 26 24 1 11 24 19 1 12 24 25 1 13 19 28 1 14 18 15 am 15 1 2 1 16 16 15 ar 17 16 13 ar 18 6 5 1 19 6 11 1 20 6 12 1 21 2 3 ar 22 2 10 ar 23 3 4 1 24 3 5 ar 25 5 7 ar 26 15 10 ar 27 7 8 1 28 7 9 ar 29 9 10 ar 30 9 13 ar 31 13 14 1 32 28 30 1 33 28 31 1 34 28 29 1 @MOLECULE PG_P04_J031_piodoaniline.log 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 I -0.0000 -1.9211 -0.0000 I 1 LIG1 -0.0438 2 C 0.0000 0.1551 0.0000 C.ar 1 LIG1 0.0135 3 C 0.0000 0.8625 -1.2316 C.ar 1 LIG1 -0.0469 4 H 0.0000 0.3197 -2.1704 H 1 LIG1 0.0628 5 C 0.0000 2.2366 -1.2373 C.ar 1 LIG1 -0.0401 6 H 0.0000 2.7814 -2.1768 H 1 LIG1 0.0636 7 C 0.0000 2.9578 0.0000 C.ar 1 LIG1 0.0246 8 N -0.0000 4.2986 0.0000 N.pl3 1 LIG1 -0.3580 9 H -0.0001 4.8293 -0.8629 H 1 LIG1 0.1423 10 H -0.0001 4.8293 0.8629 H 1 LIG1 0.1423 11 C 0.0000 2.2366 1.2373 C.ar 1 LIG1 -0.0401 12 H 0.0000 2.7814 2.1768 H 1 LIG1 0.0636 13 C 0.0000 0.8625 1.2316 C.ar 1 LIG1 -0.0469 14 H 0.0000 0.3197 2.1704 H 1 LIG1 0.0628 @BOND 1 6 5 1 2 4 3 1 3 5 3 ar 4 5 7 ar 5 3 2 ar 6 9 8 1 7 1 2 1 8 2 13 ar 9 7 8 1 10 7 11 ar 11 8 10 1 12 13 11 ar 13 13 14 1 14 11 12 1 @MOLECULE PG_P04_J032_pmethylaniline.log 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3878 0.0000 -0.0144 C.ar 1 LIG1 -0.0503 2 C 0.6582 1.2251 -0.0110 C.ar 1 LIG1 -0.0571 3 H 1.2039 2.1634 -0.0170 H 1 LIG1 0.0621 4 C -0.7138 1.2394 -0.0023 C.ar 1 LIG1 -0.0408 5 H -1.2612 2.1774 -0.0012 H 1 LIG1 0.0636 6 C -1.4358 -0.0000 0.0024 C.ar 1 LIG1 0.0246 7 N -2.7747 -0.0000 0.0091 N.pl3 1 LIG1 -0.3580 8 H -3.3061 0.8632 0.0120 H 1 LIG1 0.1423 9 H -3.3060 -0.8632 0.0120 H 1 LIG1 0.1423 10 C -0.7138 -1.2394 -0.0023 C.ar 1 LIG1 -0.0408 11 H -1.2611 -2.1774 -0.0012 H 1 LIG1 0.0636 12 C 0.6582 -1.2251 -0.0110 C.ar 1 LIG1 -0.0571 13 H 1.2039 -2.1634 -0.0170 H 1 LIG1 0.0621 14 C 2.8803 0.0000 0.0098 C.3 1 LIG1 -0.0397 15 H 3.2317 -0.0012 1.0534 H 1 LIG1 0.0278 16 H 3.2953 -0.8917 -0.4671 H 1 LIG1 0.0278 17 H 3.2954 0.8926 -0.4652 H 1 LIG1 0.0278 @BOND 1 16 14 1 2 17 14 1 3 3 2 1 4 13 12 1 5 1 2 ar 6 1 12 ar 7 1 14 1 8 2 4 ar 9 12 10 ar 10 10 11 1 11 10 6 ar 12 4 5 1 13 4 6 ar 14 6 7 1 15 7 8 1 16 7 9 1 17 14 15 1 @MOLECULE PG_P04_J033_ptrifluoromethylaniline.log 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3746 0.0000 -0.0370 C.ar 1 LIG1 0.0549 2 C -0.3223 1.2332 -0.0279 C.ar 1 LIG1 -0.0484 3 H 0.2328 2.1646 -0.0403 H 1 LIG1 0.0624 4 C -1.6961 1.2448 -0.0097 C.ar 1 LIG1 -0.0405 5 H -2.2449 2.1817 -0.0040 H 1 LIG1 0.0636 6 C -2.4143 -0.0000 0.0004 C.ar 1 LIG1 0.0246 7 N -3.7495 -0.0000 0.0180 N.pl3 1 LIG1 -0.3580 8 H -4.2823 0.8642 0.0254 H 1 LIG1 0.1423 9 H -4.2823 -0.8642 0.0254 H 1 LIG1 0.1423 10 C -1.6961 -1.2448 -0.0097 C.ar 1 LIG1 -0.0405 11 H -2.2449 -2.1817 -0.0040 H 1 LIG1 0.0636 12 C -0.3223 -1.2332 -0.0279 C.ar 1 LIG1 -0.0484 13 H 0.2328 -2.1646 -0.0403 H 1 LIG1 0.0624 14 C 1.8960 0.0000 -0.0017 C.3 1 LIG1 0.4174 15 F 2.3943 -1.0911 -0.6076 F 1 LIG1 -0.1659 16 F 2.3134 -0.0000 1.2812 F 1 LIG1 -0.1659 17 F 2.3943 1.0911 -0.6076 F 1 LIG1 -0.1659 @BOND 1 17 14 1 2 15 14 1 3 3 2 1 4 13 12 1 5 1 2 ar 6 1 12 ar 7 1 14 1 8 2 4 ar 9 12 10 ar 10 10 11 1 11 10 6 ar 12 4 5 1 13 4 6 ar 14 14 16 1 15 6 7 1 16 7 8 1 17 7 9 1 @MOLECULE PG_P04_J034_pcyanoylaniline.log 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0000 1.0882 -0.0000 C.ar 1 LIG1 0.0519 2 C 0.0000 0.3794 -1.2390 C.ar 1 LIG1 -0.0426 3 H 0.0000 0.9356 -2.1700 H 1 LIG1 0.0631 4 C 0.0000 -0.9911 -1.2449 C.ar 1 LIG1 -0.0398 5 H 0.0000 -1.5405 -2.1813 H 1 LIG1 0.0636 6 C -0.0000 -1.7097 0.0000 C.ar 1 LIG1 0.0246 7 N 0.0000 -3.0442 0.0000 N.pl3 1 LIG1 -0.3580 8 H -0.0000 -3.5772 -0.8635 H 1 LIG1 0.1423 9 H -0.0000 -3.5772 0.8635 H 1 LIG1 0.1423 10 C 0.0000 -0.9911 1.2449 C.ar 1 LIG1 -0.0398 11 H 0.0000 -1.5405 2.1813 H 1 LIG1 0.0636 12 C 0.0000 0.3794 1.2390 C.ar 1 LIG1 -0.0426 13 H 0.0000 0.9356 2.1700 H 1 LIG1 0.0631 14 C 0.0000 2.5053 -0.0000 C.1 1 LIG1 0.0992 15 N 0.0000 3.6729 -0.0000 N.1 1 LIG1 -0.1909 @BOND 1 5 4 1 2 3 2 1 3 4 2 ar 4 4 6 ar 5 2 1 ar 6 8 7 1 7 1 14 1 8 1 12 ar 9 6 7 1 10 6 10 ar 11 7 9 1 12 14 15 3 13 12 10 ar 14 12 13 1 15 10 11 1 @MOLECULE PG_P04_J035_pNdimethylaniline.log 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6378 0.0000 0.0000 C.ar 1 LIG1 0.0293 2 C 0.1054 1.2261 0.0000 C.ar 1 LIG1 -0.0389 3 H -0.4105 2.1772 0.0000 H 1 LIG1 0.0637 4 C 1.4765 1.2246 0.0000 C.ar 1 LIG1 -0.0393 5 H 2.0153 2.1673 -0.0000 H 1 LIG1 0.0636 6 C 2.2060 0.0000 -0.0000 C.ar 1 LIG1 0.0247 7 N 3.5549 0.0000 0.0000 N.pl3 1 LIG1 -0.3580 8 H 4.0832 0.8613 -0.0001 H 1 LIG1 0.1423 9 H 4.0832 -0.8613 -0.0001 H 1 LIG1 0.1423 10 C 1.4765 -1.2246 0.0000 C.ar 1 LIG1 -0.0393 11 H 2.0153 -2.1673 0.0000 H 1 LIG1 0.0636 12 C 0.1054 -1.2261 0.0000 C.ar 1 LIG1 -0.0389 13 H -0.4105 -2.1772 0.0000 H 1 LIG1 0.0637 14 N -1.9945 0.0000 0.0000 N.pl3 1 LIG1 -0.3360 15 C -2.7491 -1.2618 -0.0000 C.3 1 LIG1 0.0004 16 H -3.8133 -1.0380 -0.0000 H 1 LIG1 0.0428 17 H -2.5190 -1.8512 -0.8930 H 1 LIG1 0.0428 18 H -2.5190 -1.8513 0.8929 H 1 LIG1 0.0428 19 C -2.7491 1.2618 -0.0000 C.3 1 LIG1 0.0004 20 H -2.5190 1.8513 0.8929 H 1 LIG1 0.0428 21 H -2.5190 1.8512 -0.8930 H 1 LIG1 0.0428 22 H -3.8133 1.0380 0.0000 H 1 LIG1 0.0428 @BOND 1 21 19 1 2 17 15 1 3 8 7 1 4 9 7 1 5 12 13 1 6 12 1 ar 7 12 10 ar 8 22 19 1 9 19 14 1 10 19 20 1 11 16 15 1 12 15 14 1 13 15 18 1 14 14 1 1 15 1 2 ar 16 11 10 1 17 10 6 ar 18 7 6 1 19 6 4 ar 20 5 4 1 21 4 2 ar 22 3 2 1 @MOLECULE PG_P04_J036_Nacetylatedindole.log 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 H 0.0226 -2.2844 0.0000 H 1 LIG1 0.0639 2 C -0.5742 -1.3831 0.0000 C.ar 1 LIG1 -0.0354 3 C -1.9451 -1.4320 0.0000 C.ar 1 LIG1 -0.0391 4 H -2.4543 -2.3906 0.0000 H 1 LIG1 0.0637 5 C -2.7302 -0.2271 0.0000 C.ar 1 LIG1 0.0252 6 N -4.0709 -0.3090 0.0000 N.pl3 1 LIG1 -0.3579 7 C -2.0989 1.0589 0.0000 C.ar 1 LIG1 -0.0319 8 H -2.7033 1.9611 0.0000 H 1 LIG1 0.0642 9 C -0.7217 1.1135 0.0000 C.ar 1 LIG1 0.0020 10 C 0.0456 -0.1048 0.0000 C.ar 1 LIG1 0.0564 11 H -4.5452 -1.2037 -0.0000 H 1 LIG1 0.1423 12 H -4.6539 0.5188 -0.0000 H 1 LIG1 0.1423 13 C 0.2219 2.2102 0.0000 C.ar 1 LIG1 -0.0359 14 H -0.0105 3.2653 0.0000 H 1 LIG1 0.0639 15 N 1.3737 0.2480 0.0000 N.ar 1 LIG1 -0.2873 16 C 1.4609 1.6633 0.0000 C.ar 1 LIG1 0.0135 17 H 2.4248 2.1465 0.0000 H 1 LIG1 0.0814 18 C 2.4889 -0.6711 0.0000 C.2 1 LIG1 0.2287 19 O 2.2645 -1.8588 0.0000 O.2 1 LIG1 -0.2726 20 C 3.8623 -0.0569 -0.0000 C.3 1 LIG1 0.0152 21 H 4.0199 0.5647 -0.8877 H 1 LIG1 0.0325 22 H 4.0199 0.5647 0.8877 H 1 LIG1 0.0325 23 H 4.5875 -0.8698 -0.0000 H 1 LIG1 0.0325 @BOND 1 21 20 1 2 12 6 1 3 23 20 1 4 20 18 1 5 20 22 1 6 19 18 2 7 18 15 am 8 17 16 1 9 16 15 ar 10 16 13 ar 11 15 10 ar 12 14 13 1 13 13 9 ar 14 1 2 1 15 11 6 1 16 10 9 ar 17 10 2 ar 18 9 7 ar 19 8 7 1 20 7 5 ar 21 6 5 1 22 5 3 ar 23 4 3 1 24 3 2 ar @MOLECULE PG_P04_J037_Ntoyslatedindole.log 31 33 0 0 0 SMALL GASTEIGER @ATOM 1 H -1.1904 -0.9936 1.8863 H 1 LIG1 0.0639 2 C -1.8342 -0.7083 1.0644 C.ar 1 LIG1 -0.0341 3 C -3.0779 -1.2656 0.9116 C.ar 1 LIG1 -0.0390 4 H -3.4267 -2.0176 1.6121 H 1 LIG1 0.0637 5 C -3.9441 -0.8568 -0.1588 C.ar 1 LIG1 0.0252 6 N -5.1619 -1.4151 -0.2814 N.pl3 1 LIG1 -0.3579 7 C -3.5292 0.1448 -1.0951 C.ar 1 LIG1 -0.0318 8 H -4.1974 0.4479 -1.8959 H 1 LIG1 0.0642 9 C -2.2795 0.7089 -0.9493 C.ar 1 LIG1 0.0034 10 C -1.4242 0.2804 0.1304 C.ar 1 LIG1 0.0723 11 H -5.4876 -2.1187 0.3690 H 1 LIG1 0.1423 12 H -5.7988 -1.1421 -1.0187 H 1 LIG1 0.1423 13 C -1.5635 1.7335 -1.6769 C.ar 1 LIG1 -0.0345 14 H -1.9159 2.2851 -2.5366 H 1 LIG1 0.0639 15 N -0.2749 1.0096 0.0388 N.ar 1 LIG1 -0.2182 16 C -0.3661 1.8941 -1.0567 C.ar 1 LIG1 0.0301 17 H 0.4454 2.5776 -1.2557 H 1 LIG1 0.0828 18 O 1.7041 2.2817 1.0155 O.2 1 LIG1 -0.1476 19 C 2.2673 -0.1736 0.1721 C.ar 1 LIG1 0.1110 20 C 2.2076 -1.5480 0.4298 C.ar 1 LIG1 -0.0349 21 C 3.1664 0.3778 -0.7483 C.ar 1 LIG1 -0.0349 22 C 3.0682 -2.3916 -0.2719 C.ar 1 LIG1 -0.0599 23 H 1.5294 -1.9413 1.1786 H 1 LIG1 0.0637 24 C 4.0180 -0.4837 -1.4400 C.ar 1 LIG1 -0.0599 25 H 3.2159 1.4508 -0.8963 H 1 LIG1 0.0637 26 C 3.9658 -1.8615 -1.2054 C.ar 1 LIG1 -0.0616 27 H 3.0477 -3.4592 -0.0795 H 1 LIG1 0.0618 28 H 4.7295 -0.0767 -2.1509 H 1 LIG1 0.0618 29 H 4.6361 -2.5245 -1.7432 H 1 LIG1 0.0618 30 S 1.1921 0.9219 1.0720 S.O2 1 LIG1 0.0842 31 O 0.7147 0.2804 2.2895 O.2 1 LIG1 -0.1476 @BOND 1 14 13 1 2 28 24 1 3 8 7 1 4 29 26 1 5 13 16 ar 6 13 9 ar 7 24 26 ar 8 24 21 ar 9 17 16 1 10 26 22 ar 11 7 9 ar 12 7 5 ar 13 16 15 ar 14 12 6 1 15 9 10 ar 16 25 21 1 17 21 19 ar 18 6 5 1 19 6 11 1 20 22 27 1 21 22 20 ar 22 5 3 ar 23 15 10 ar 24 15 30 1 25 10 2 ar 26 19 20 ar 27 19 30 1 28 20 23 1 29 3 2 ar 30 3 4 1 31 18 30 2 32 2 1 1 33 30 31 2 @MOLECULE PG_P04_J038_2ethylaniline.log 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6508 1.0345 0.1771 C.ar 1 LIG1 -0.0408 2 C -2.4215 -0.0964 0.2514 C.ar 1 LIG1 -0.0600 3 C -0.2459 0.9234 -0.1007 C.ar 1 LIG1 0.0277 4 C -1.8232 -1.3678 0.0506 C.ar 1 LIG1 -0.0614 5 C -0.4494 -1.4845 -0.2218 C.ar 1 LIG1 -0.0568 6 C 0.3775 -0.3738 -0.3031 C.ar 1 LIG1 -0.0270 7 C 1.8575 -0.5106 -0.5528 C.3 1 LIG1 -0.0288 8 N 0.4841 2.0425 -0.1758 N.pl3 1 LIG1 -0.3577 9 H -2.0843 2.0198 0.3218 H 1 LIG1 0.0636 10 H -3.4834 -0.0236 0.4597 H 1 LIG1 0.0618 11 H -0.0222 -2.4707 -0.3747 H 1 LIG1 0.0621 12 H -2.4357 -2.2622 0.1053 H 1 LIG1 0.0618 13 H 1.4759 2.0236 -0.3794 H 1 LIG1 0.1423 14 H 0.0623 2.9546 -0.0416 H 1 LIG1 0.1423 15 C 2.7043 -0.4550 0.7419 C.3 1 LIG1 -0.0612 16 H 2.2032 0.2532 -1.2619 H 1 LIG1 0.0311 17 H 2.0319 -1.4689 -1.0503 H 1 LIG1 0.0311 18 H 2.4259 -1.2637 1.4228 H 1 LIG1 0.0233 19 H 2.5839 0.4906 1.2807 H 1 LIG1 0.0233 20 H 3.7625 -0.5694 0.4930 H 1 LIG1 0.0233 @BOND 1 16 7 1 2 17 7 1 3 7 6 1 4 7 15 1 5 13 8 1 6 11 5 1 7 6 5 ar 8 6 3 ar 9 5 4 ar 10 8 3 1 11 8 14 1 12 3 1 ar 13 4 12 1 14 4 2 ar 15 1 2 ar 16 1 9 1 17 2 10 1 18 20 15 1 19 15 19 1 20 15 18 1 @MOLECULE PG_P04_J039_2bromoaniline.log 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2385 0.9274 -0.0000 C.ar 1 LIG1 -0.0400 2 C 2.8816 -0.2827 0.0000 C.ar 1 LIG1 -0.0600 3 C 0.8037 0.9728 0.0000 C.ar 1 LIG1 0.0387 4 C 2.1308 -1.4887 0.0000 C.ar 1 LIG1 -0.0606 5 C 0.7288 -1.4706 -0.0000 C.ar 1 LIG1 -0.0460 6 C 0.0494 -0.2648 -0.0001 C.ar 1 LIG1 0.0385 7 BR -1.8193 -0.2094 0.0000 Br 1 LIG1 -0.0484 8 N 0.1773 2.1501 0.0000 N.pl3 1 LIG1 -0.3571 9 H 2.7927 1.8611 -0.0000 H 1 LIG1 0.0636 10 H 3.9654 -0.3242 -0.0000 H 1 LIG1 0.0618 11 H 0.1740 -2.4021 -0.0000 H 1 LIG1 0.0629 12 H 2.6475 -2.4432 0.0001 H 1 LIG1 0.0618 13 H -0.8377 2.2040 0.0000 H 1 LIG1 0.1424 14 H 0.6966 3.0211 0.0001 H 1 LIG1 0.1424 @BOND 1 6 3 ar 2 6 5 ar 3 6 7 1 4 1 2 ar 5 1 3 ar 6 1 9 1 7 2 4 ar 8 2 10 1 9 3 8 1 10 4 5 ar 11 4 12 1 12 5 11 1 13 8 13 1 14 8 14 1 @MOLECULE PG_P04_J040_2methoxyaniline.log 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9042 0.6455 0.0000 C.ar 1 LIG1 -0.0375 2 C 2.2832 -0.6727 0.0000 C.ar 1 LIG1 -0.0598 3 C 0.5189 0.9799 0.0000 C.ar 1 LIG1 0.0668 4 C 1.3026 -1.7084 -0.0000 C.ar 1 LIG1 -0.0582 5 C -0.0572 -1.4215 -0.0000 C.ar 1 LIG1 -0.0181 6 C -0.4744 -0.0864 -0.0000 C.ar 1 LIG1 0.1406 7 O -1.7304 0.3477 0.0000 O.3 1 LIG1 -0.4933 8 N 0.0936 2.2465 -0.0000 N.pl3 1 LIG1 -0.3551 9 H 2.6403 1.4433 0.0000 H 1 LIG1 0.0637 10 H 3.3354 -0.9356 0.0000 H 1 LIG1 0.0618 11 H -0.7829 -2.2250 -0.0000 H 1 LIG1 0.0655 12 H 1.6264 -2.7441 -0.0000 H 1 LIG1 0.0619 13 H -0.8986 2.4547 -0.0000 H 1 LIG1 0.1424 14 H 0.7444 3.0222 -0.0000 H 1 LIG1 0.1424 15 C -2.8356 -0.5918 0.0000 C.3 1 LIG1 0.0789 16 H -2.7984 -1.2079 -0.9017 H 1 LIG1 0.0660 17 H -3.7314 0.0253 0.0000 H 1 LIG1 0.0660 18 H -2.7984 -1.2079 0.9017 H 1 LIG1 0.0660 @BOND 1 16 15 1 2 2 10 1 3 2 4 ar 4 2 1 ar 5 17 15 1 6 15 7 1 7 15 18 1 8 14 8 1 9 13 8 1 10 12 4 1 11 11 5 1 12 9 1 1 13 8 3 1 14 7 6 1 15 6 5 ar 16 6 3 ar 17 5 4 ar 18 3 1 ar @MOLECULE PG_P04_J041_26difluoroaniline.log 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2262 0.0241 -0.0000 C.ar 1 LIG1 0.1467 2 C 1.2379 1.3936 0.0000 C.ar 1 LIG1 -0.0244 3 C 0.0000 -0.7274 -0.0000 C.ar 1 LIG1 0.0959 4 C -0.0000 2.0759 0.0000 C.ar 1 LIG1 -0.0562 5 C -1.2379 1.3936 0.0000 C.ar 1 LIG1 -0.0244 6 C -1.2262 0.0241 -0.0000 C.ar 1 LIG1 0.1467 7 F -2.3475 -0.6982 -0.0000 F 1 LIG1 -0.2035 8 N 0.0000 -2.0571 0.0000 N.pl3 1 LIG1 -0.3535 9 F 2.3475 -0.6982 -0.0000 F 1 LIG1 -0.2035 10 H 2.1808 1.9291 0.0000 H 1 LIG1 0.0647 11 H -2.1808 1.9291 0.0000 H 1 LIG1 0.0647 12 H -0.0000 3.1610 0.0000 H 1 LIG1 0.0619 13 H 0.8724 -2.5778 0.0000 H 1 LIG1 0.1425 14 H -0.8724 -2.5778 0.0000 H 1 LIG1 0.1425 @BOND 1 1 2 ar 2 1 3 ar 3 1 9 1 4 2 4 ar 5 2 10 1 6 3 6 ar 7 3 8 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 11 1 12 6 7 1 13 8 13 1 14 8 14 1 @MOLECULE PG_P04_J042_26dimethoxyaniline.log 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2520 0.0458 0.0000 C.ar 1 LIG1 0.1442 2 C -1.2359 1.4313 0.0000 C.ar 1 LIG1 -0.0179 3 C 0.0000 -0.6806 0.0000 C.ar 1 LIG1 0.1090 4 C -0.0000 2.1011 -0.0000 C.ar 1 LIG1 -0.0547 5 C 1.2359 1.4313 0.0000 C.ar 1 LIG1 -0.0179 6 C 1.2520 0.0458 0.0000 C.ar 1 LIG1 0.1442 7 O 2.3259 -0.7510 0.0000 O.3 1 LIG1 -0.4931 8 N -0.0000 -2.0127 -0.0000 N.pl3 1 LIG1 -0.3523 9 O -2.3259 -0.7510 0.0000 O.3 1 LIG1 -0.4931 10 H -2.1563 2.0008 -0.0000 H 1 LIG1 0.0655 11 H 2.1563 2.0008 -0.0000 H 1 LIG1 0.0655 12 H 0.0000 3.1864 -0.0000 H 1 LIG1 0.0620 13 H 0.8771 -2.5204 -0.0000 H 1 LIG1 0.1425 14 H -0.8771 -2.5204 -0.0000 H 1 LIG1 0.1425 15 C 3.6489 -0.1673 -0.0000 C.3 1 LIG1 0.0789 16 H 4.3342 -1.0126 -0.0000 H 1 LIG1 0.0660 17 H 3.7924 0.4355 0.9008 H 1 LIG1 0.0660 18 H 3.7924 0.4355 -0.9008 H 1 LIG1 0.0660 19 C -3.6489 -0.1673 -0.0000 C.3 1 LIG1 0.0789 20 H -3.7924 0.4355 0.9008 H 1 LIG1 0.0660 21 H -4.3342 -1.0126 -0.0000 H 1 LIG1 0.0660 22 H -3.7924 0.4355 -0.9008 H 1 LIG1 0.0660 @BOND 1 22 19 1 2 18 15 1 3 12 4 1 4 21 19 1 5 19 9 1 6 19 20 1 7 16 15 1 8 15 7 1 9 15 17 1 10 14 8 1 11 13 8 1 12 1 9 1 13 1 3 ar 14 1 2 ar 15 11 5 1 16 10 2 1 17 8 3 1 18 7 6 1 19 6 5 ar 20 6 3 ar 21 5 4 ar 22 4 2 ar