68972113 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 8 8 8 7 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 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 14 14 14 15 15 16 17 6 9 18 33 18 16 17 6 7 19 20 21 22 14 23 24 10 11 15 11 12 13 16 25 13 26 27 28 29 30 17 31 32 18 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 1 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 -2.6702 5.6205 4.5993 3.4538 -4.8981 -3.8084 -6.1446 0.9429 -1.4513 1.0573 -0.3211 -1.3343 -0.0867 -7.2141 2.0946 2.3298 3.3062 4.5245 -5.1496 -4.5079 -3.5692 -4.1637 -6.551 -5.8838 -0.4301 -2.184 -0.0115 -7.5211 -8.0983 -6.8493 2.0342 2.4877 6.4366 -0.3519 -0.3355 -2.2985 1.0233 -0.7709 0.2738 -0.1715 -0.1016 0.1815 1.2776 -0.6375 1.5433 2.0923 -1.2268 -0.8964 1.7741 -0.2924 -1.0828 -1.2206 -1.5897 0.698 1.0696 0.6199 0.2895 -1.6996 2.2185 3.1586 -1.6883 -0.7755 -2.0156 -1.9618 2.8267 -0.8792 0.8332 -0.4634 0.0564 -0.3747 0.0482 0.2428 -0.5966 0.2233 0.5447 -0.0477 0.5188 0.2764 -0.0192 -0.8288 0.1895 -0.3375 -0.1103 -0.1551 1.0169 -0.5696 -0.7411 0.9076 0.0437 -1.5564 0.7306 0.3142 -0.2204 0.1153 -1.2897 -1.4945 0.3944 -0.5555 -0.491 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041C6E5100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.2288 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.696 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10447042 23 18412822490767464222 106641 1 17131825487423996898 10693767 8 18337381665334769939 11471102 20 18334297599394694232 11724838 91 9439395836045199593 11806522 49 18408609132640972848 12236239 1 18060421326743741625 12555020 224 18335420184351941763 12670543 26 18113333086068052445 12916748 109 7997976790555521363 13533116 47 18201438099035921552 13668630 136 18202848760023351463 13690532 89 18411140220797065035 13760787 5 18261407653885743081 13862211 1 18411135805534196746 14251740 57 17274270409631367622 14576447 43 18410009918517296842 14911166 2 18113620092667254299 15048467 5 11025797600367815111 15183329 4 18261947467572780469 15188451 53 15410598342890824237 15196674 1 18409170978381968000 15242439 84 17676488363209356947 15475509 35 14907638756802526820 17834072 8 17894629266783908951 18222031 100 18412259532229402555 19784866 140 18260263023810807659 19784866 240 18273218599554468183 200 152 18343301444490869737 20028762 73 18202844344317507991 20612939 158 18260271888497089301 20645477 70 18408323289155105375 21267235 1 18411708681589289363 212847 35 11458420254178200351 21521239 73 18338227263370754599 21637258 2 17704062998216354527 22079108 93 15913315897674483682 221357 26 18260258656108993477 221490 88 18117569645692649579 22956985 138 17057828216629176615 23402539 116 18342738477510637881 23559900 14 18187929529178565625 25147074 1 18269574800392562209 2871803 45 18113899342576624992 293599 30 8286197249463982539 29717793 49 18343867714754606925 3004659 81 18260827107324527451 3009799 131 18113051640528501657 3286 77 17846778498867633752 4047638 21 9079117760916929904 4340502 62 13902191482289930901 465052 167 18201722877085257927 5104073 3 18412832364887092688 5718773 13 18267583499404987550 76465 3 18338516331432536490 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 347.84 14.02 1.84 0.76 18.24 0.32 0 -8.19 4.1 -1.46 0.1 0.41 -0.03 -0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 739.208 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 194.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 8 44 54 17 15 41 25 6 11 28 39 32 21 16 33 30 36 22 27 19 43 20 48 5 14 10 2 26 53 4 37 9 45 55 40 23 42 31 13 12 29 24 7 38 35 18 49 52 34 3 46 51 47 50 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.36 11 -0.15 12 -0.15 13 -0.15 15 -0.15 16 0.16 17 0.4 18 0.63 2 -0.65 25 0.15 26 0.15 27 0.15 3 -0.57 31 0.15 32 0.15 33 0.5 4 -0.62 6 0.28 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 18 anion 6 4 8 10 15 16 17 rings 6 8 9 10 11 12 13 rings 18 0 0 0 0 0 0 0 1 1