18513291 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 8 7 7 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 3 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 8 4 6 11 10 17 18 5 8 7 9 7 12 25 10 15 16 26 27 13 28 14 29 14 30 31 19 32 20 33 22 34 23 35 21 36 21 37 38 24 39 24 40 41 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 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 0.9637 -1.5934 2.7897 -0.9234 -1.8117 -2.9182 -3.0702 0.4691 -1.4564 1.418 -1.0972 -3.7911 -1.9238 -3.3144 -1.6047 -0.963 3.124 3.657 -1.2597 -0.618 -0.7663 4.4073 4.9539 5.3288 -3.9903 1.4581 1.0626 -0.0521 -4.8312 -1.5837 -3.9615 -1.9846 -0.8473 2.36 3.3036 -1.3743 -0.2354 -0.4978 4.6865 5.6626 6.3386 0.6821 1.6 0.1573 0.4007 -0.6149 1.3413 -0.0231 0.2797 -2.0063 -0.3764 2.888 2.4589 3.9379 3.7035 -2.7619 -2.6023 1.2185 -0.4368 -4.1133 -3.9538 -4.7094 1.7416 0.0438 1.1447 -0.5321 -1.4563 -0.2074 3.0083 2.2987 4.9558 4.5679 -2.314 -2.0351 1.6416 -1.2872 -4.7015 -4.4183 -5.7617 2.6013 -0.4295 1.5379 -1.6496 -0.1558 0.3405 -0.2419 0.0393 0.1825 0.3072 -0.5719 0.0425 0.4368 -0.3587 0.323 -0.225 0.1278 1.2056 -1.118 1.0873 -0.4906 1.2081 -1.1155 0.0476 1.0176 -0.6015 0.1627 0.5626 0.2638 1.4596 -0.616 0.586 -0.3707 0.2299 2.1209 -2.0387 1.7283 -1.0611 2.1138 -2.0195 0.0495 1.6173 -1.2727 0.0914 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011A7D8B00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.8834 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.548 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18335411366647284307 10050765 1 17617940237105438681 10319926 262 18340751729488792592 10411042 1 17833833055242331354 1100329 8 18120372322786533315 11014199 57 17977950416655307464 11370993 144 17559417909881721122 12173636 292 18338510850716812796 12553582 1 17618236434364376886 12788726 201 18265315373861051411 13004483 165 17981307195342846722 13140716 1 18048599518806942433 13149001 5 17615931806837702887 133893 2 17469572154578125767 13540713 4 17465958060433346565 138480 1 17113818488283316186 14081887 123 18267291218110218594 14178342 30 18335132150880698066 14251757 5 18339940272200493172 14466204 15 17690554192098770370 14844126 61 18191579955296740242 15042514 8 18265058114168249435 15230672 131 18264778654417905062 16988056 13 10652660660134891122 17980427 26 17908692943362185188 18785283 64 17760369890011234267 20028762 73 18270972344987128447 20101258 96 17977955905597170728 20510252 161 18342176639864290161 20600515 1 17983313800121615331 21033648 29 18342731884636275000 21065198 57 18411980295764245592 21120745 212 17977119168505940228 21650355 55 18193555794702592371 21796203 349 17035035710501043642 23366157 5 17540543413916065519 23557571 272 18271534212075833444 23598288 3 18044389437287109767 23728640 28 18408605893734952699 283562 15 18412821374867374697 3091708 16 9125974526828957603 3187 122 17476322442723659248 3298306 158 18053107220450392998 5265222 85 18193015746248257438 57527358 35 15695504761926256547 6700243 42 17623051106210094284 7364860 26 17619910552670808029 7808743 9 18409448120454446032 81228 2 18196919188071732123 9981440 41 18264488386756416097 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 478.08 7.78 6.1 1.09 12.9 4.49 0.03 -6.7 -1.05 -7.02 -0.23 0.26 0.55 0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1065.452 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 253.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 22 11 15 17 14 23 7 21 20 13 18 9 8 10 16 19 12 4 5 3 6 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.57 10 0.55 11 -0.18 12 -0.11 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.21 18 0.21 19 -0.15 2 0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 28 0.15 29 0.15 3 -0.21 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.24 40 0.15 41 0.15 5 -0.05 6 -0.2 7 -0.15 8 0.59 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 cation 5 2 4 5 6 7 rings 6 2 6 11 12 13 14 rings 6 3 17 18 22 23 24 rings 6 9 15 16 19 20 21 rings 24 0 0 0 0 0 0 0 1 2