4460255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 17 17 18 18 19 19 20 20 22 22 23 23 24 25 26 26 27 28 28 29 29 30 30 32 32 32 31 21 26 15 16 15 16 21 21 27 8 9 15 33 10 16 34 11 12 35 13 14 36 13 17 14 18 19 20 22 37 23 38 24 39 25 40 24 41 25 42 43 44 27 28 29 30 45 31 46 31 32 47 48 49 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 7 8 9 15 33 3 1 8 7 10 16 34 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 -7.4542 -2.5752 -0.0114 -0.0525 -0.3817 -2.459 1.8156 1.8035 2.7773 2.7446 4.1331 2.3174 4.1161 2.2978 0.3747 0.3546 5.303 1.9349 5.2688 1.895 -1.7296 6.4613 1.5287 6.4443 1.5087 -4.0542 -3.7912 -5.3536 -4.8686 -6.4018 -6.1647 -7.7814 2.1219 2.1157 2.8135 2.7536 5.3257 1.9449 5.2651 1.8751 7.389 1.2232 7.3591 1.1881 -5.5289 -4.6768 -7.7898 -8.44 -8.1956 -1.604 1.735 1.7023 0.0533 0.8536 -0.2401 1.4184 0.8482 0.5839 -0.3872 0.657 -0.8711 0.1321 -1.392 1.3607 0.5287 1.1647 -1.6574 0.118 -2.6976 0.6645 1.1497 -2.9707 0.6317 -3.4857 0.9409 -0.0939 1.214 -0.8817 0.4194 -0.6154 0.7207 2.4725 1.6308 0.9506 -0.8237 1.5654 -1.2662 -0.281 -3.1029 1.5431 -3.6027 0.6306 -4.5108 2.0245 -1.6893 1.5649 0.9867 -0.1415 -1.0886 0.8047 1.8441 -2.5004 -0.3159 -0.85 0.2806 -1.166 1.1798 -1.2742 0.4787 1.1048 -0.8436 -0.215 0.7342 -1.4487 1.023 2.1816 -1.6142 -0.4544 -0.2315 0.2428 1.937 -1.0623 0.6315 0.4108 -0.492 0.8677 -0.9521 0.3967 -0.5014 0.8921 0.2603 -1.8705 2.2104 -2.2779 2.0308 3.1934 -2.6229 -1.4604 0.6501 2.7667 -1.6492 0.4652 1.5694 -1.654 1.5905 0.0587 1.4252 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00440EDF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.3241 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.785 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319688 140 18268995275997094646 10906281 52 16443924773005485036 11135926 11 18187355528364358503 11421498 54 18339081488936234440 11578080 2 17898282801825676396 11719270 70 17458339741267610522 12107183 9 17621323438308801473 12166972 35 15410891899125176619 12236239 1 18413392016331893061 12596602 18 18060420214220527209 12788726 201 17845659136286066377 13150687 139 17823157730087634070 13533116 47 18337110060724954043 13583140 156 18268690767474317821 13692114 37 18341043095322361978 13726171 33 17417543392805646448 14118638 360 18261392192573306409 14394314 77 18342462517994973049 14840074 17 17749107811419790478 14863182 85 18113339683006430926 15183329 4 18341607098058962597 15537594 2 18412545401580233319 15849732 13 10809344447215784688 16992610 120 18189065334620222020 18365409 1 18191031307484531846 18608769 82 16988842817693962207 18681886 176 17274818086390439433 19315092 285 18116701920385413939 19319366 153 18334288764932348698 20511986 3 18338789040644558415 20567600 347 18260548896971536970 20715895 44 11746933179333302655 20721686 124 16008737009516081234 20771845 171 16660657220008413590 21033648 29 15051441662327798635 21267235 1 17489877050097843261 21315763 178 18409445878475482711 21344244 181 18270975570249534166 21421861 104 18340483353244403987 21521721 280 18187368783087017100 21623969 137 17240490199879448675 21792961 116 14476695065937766748 22224240 67 18260544558927713720 22956985 138 17243560998691927898 23516275 137 17702130026431450767 23559900 14 16702299062203834425 239999 70 18060421321990033308 25222932 49 18201710791347908831 25223398 141 17242186861821306163 3178227 256 17894912953695547076 404807 78 17896887762531581763 4073 2 18201158861853365871 4258327 124 17823994535878378956 4340502 62 18334858316270855782 513532 50 17917988373809639178 57359948 33 16951116267300421119 57527295 17 17627826057898070038 5758199 1 18409450310380747720 6004065 56 17241049906979892469 6086070 43 12318886947733577409 6523845 18 17894344472404192254 70251023 43 18049167670372636306 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 642.56 17.16 2.41 1.77 24.08 2.5 0.01 -2.64 -1.94 -1.05 1.05 -0.88 0.33 -1.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1465.858 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 340.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 2 7 5 3 6 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.18 10 0.29 11 -0.14 12 -0.14 13 -0.14 14 -0.14 15 0.57 16 0.57 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 0.44 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.04 27 0.23 28 -0.15 29 -0.15 3 -0.57 30 -0.14 31 0.18 32 0.14 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.18 6 -0.57 7 0.06 8 0.06 9 0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 3 acceptor 1 4 acceptor 5 2 6 21 26 27 rings 5 5 7 8 15 16 rings 6 11 13 17 19 22 24 rings 6 12 14 18 20 23 25 rings 6 26 27 28 29 30 31 rings 8 7 8 9 10 11 12 13 14 rings 32 2 0 2 0 0 0 0 1 1