68353021 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 16 8 7 7 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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 15 16 16 17 18 18 19 19 20 20 21 13 16 5 9 6 30 31 13 17 6 7 22 8 23 24 25 26 27 28 29 11 12 13 14 15 14 32 15 33 34 35 17 18 19 20 36 21 37 21 38 39 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 5 2 7 6 22 2 1 6 3 5 8 23 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 2.7426 -3.7933 -6.7253 2.4033 -4.5651 -5.9101 -4.6785 -5.7567 -2.4345 0.3375 -1.6387 -1.8444 1.7707 -0.2528 -0.4584 4.1542 3.7714 5.5031 4.7763 6.4776 6.1211 -4.0507 -6.4541 -5.2093 -5.2031 -3.69 -5.211 -6.734 -5.2101 -7.6056 -6.9759 -2.0946 -2.4465 0.3051 -0.0213 5.7888 4.509 7.5276 6.8928 1.56 0.7074 -1.1845 -0.9497 -0.0246 -0.4314 0.8316 -1.2455 0.5766 0.3104 1.6989 -0.6787 0.1729 1.5658 -0.8117 0.6015 -0.72 0.9908 -1.6839 0.0174 -1.3032 -0.9517 0.4836 1.7655 0.3108 1.1128 -0.6782 -1.5031 -2.1773 -1.4542 -0.5909 2.6779 -1.5605 2.4738 -1.7993 2.02 -2.7183 0.2977 -2.0467 -0.3441 -0.4407 0.8311 0.1449 0.512 -0.122 1.7687 -1.4078 -0.3564 -0.1904 -0.1266 -0.5034 -0.1051 -0.0435 -0.4205 -0.0957 0.1535 -0.1195 0.3867 0.1144 0.3644 0.8 -0.3902 1.553 2.5747 2.1473 -2.1689 -1.8313 -1.2252 0.3934 1.6201 -0.0057 -0.7046 0.1638 -0.5462 -0.314 0.5831 0.1004 0.5441 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0412FBFD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.2958 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.593 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14836116676181978690 10299344 5 18272936028707112206 106641 1 18131350847025367395 11315181 36 18202282520499228577 11524674 6 16272206409901808575 11578080 2 17201060742398052994 12107183 9 17546163005155841272 12166972 35 18412826910410865008 12236239 1 18344146981833375032 12516196 113 18343299275574752248 12596602 18 17846780702037955770 13073987 5 18339920416613896648 13288520 33 18408603665490392533 13533116 47 18410291389963976826 13668630 136 17603587452480295395 13685833 64 18333452044951304595 13862211 1 18413385458349219015 13885169 127 18186800250134943109 1420 363 17749394753921289680 14251764 18 18272650169138381116 14251764 46 17632576050264823358 14341114 176 18335143081482607076 14848160 23 17385445427317625713 14849402 71 17702943780815181264 15196674 1 18336825291218274268 15716309 27 18413108355633410635 17492 89 18121495753187914226 17844677 252 18186806854898053652 17857418 61 18411134744914424079 18222031 100 15791736299778736406 200 152 18410852148756115724 20028762 73 18343298167368286246 20645477 56 13254793521412884081 21130935 74 18060136510182871414 21236236 1 18410291372763287861 21267235 1 18410859828985621246 21623969 137 18409173198806317458 21682296 61 18336270028823880435 220451 1 14476960086440995068 22224240 67 17060335232458508855 23081809 10 18334864900218701156 23402539 116 18341608201142903757 23522609 53 18197807503152239160 23559900 14 17023188266157570341 29717793 49 11674875572763913912 34797466 226 17704076218548100612 3545911 37 18408603669658765764 4015057 19 18041285486424907777 4073 2 17822859796247884818 4325135 7 18409448093839824758 4463277 17 18410854352264262181 465052 167 18410859871181141190 474229 33 18410011039836310855 5104073 3 18338510816926852064 542803 24 16773794792704024728 59682541 35 18339071684169054096 59755656 215 16370440042728212138 59755656 520 12535343489467585485 7495541 125 17917425466599733857 9996256 80 18343864407186729102 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 420.19 17.65 1.62 0.96 3.87 0.11 -0.16 -5.96 -2.19 -0.53 0.03 1.44 -0.03 -1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 894.868 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 18 50 17 44 35 52 14 29 3 42 47 16 6 46 43 24 40 10 11 51 8 31 21 45 36 19 48 49 30 4 5 33 32 41 2 20 26 7 12 38 13 37 28 9 22 25 39 27 15 34 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.08 10 0.05 11 -0.15 12 -0.15 13 0.33 14 -0.15 15 -0.15 16 0.04 17 0.23 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 3 -0.99 30 0.36 31 0.36 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 -0.57 5 0.28 6 0.27 9 0.08 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 7 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 5 1 4 13 16 17 rings 6 16 17 18 19 20 21 rings 6 9 10 11 12 14 15 rings 21 2 1 1 0 0 0 0 1 1