64962518 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 17 8 8 7 7 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 21 17 10 11 7 10 13 6 11 27 8 10 22 11 12 23 9 24 25 14 15 26 16 28 29 17 18 30 31 32 33 34 35 36 37 38 19 20 39 21 40 21 41 42 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 6 5 8 10 22 3 1 7 4 11 12 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 40 41 42 -1.2955 0.6077 0.5764 -0.565 1.6458 1.8946 -0.4281 2.9774 3.6038 0.5875 0.6137 -0.1093 -1.8876 4.6318 4.2646 0.0092 -2.3176 -2.7391 -3.599 -4.0206 -4.4507 2.2041 -1.3791 3.7786 2.5678 2.8435 2.3883 0.8183 -0.8862 4.1673 5.0596 5.4535 4.832 3.5253 4.958 -0.8677 0.0849 0.9065 -2.4401 -3.9494 -4.6824 -5.4481 1.9218 1.6781 -3.0886 -0.2662 -1.1436 -0.1786 -1.7323 0.8068 1.5736 0.5379 -2.052 -2.4152 0.308 2.579 0.642 -3.9194 1.311 -0.1602 1.8458 0.3746 1.3776 -0.7546 -2.1184 0.2685 1.5207 2.1552 -1.343 -2.0402 -2.2189 3.2806 3.1644 2.0737 1.2168 0.059 -0.0521 -4.3384 -4.3941 -4.2009 -0.9217 2.6283 0.0138 1.7948 -1.986 0.6276 -1.8028 0.0277 -1.2179 -0.1678 -0.0829 -0.5906 0.5865 0.16 -1.1419 1.2435 0.1344 0.0621 1.6036 1.0804 -0.7342 1.135 -0.6023 1.2671 0.3984 0.7052 -0.4756 -1.1156 -1.3181 1.1158 -1.8818 1.6858 1.9851 -0.6389 0.883 -0.4569 2.3442 2.1601 1.1168 0.5764 2.0647 0.5216 1.8427 -1.2707 2.0491 0.5021 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03DF3FD600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.6252 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 16376318964035225562 10871710 139 17109615601071413172 11543360 7 14117798041843806800 121448 382 18266158695137302879 12403814 3 17968649548722097868 12788726 201 17907843347671645562 12839892 36 18187637016489618387 12892183 10 17022895753194024144 13004483 165 17477756253162495706 13134695 92 17398369954500565439 13140716 1 18409452448984616291 13583140 156 17386827517966597276 14178342 30 17968392160633711233 14787075 74 18200595920869557449 15309172 13 18410570695370435609 16945 1 18115314517273859478 1813 80 16411274628973478862 18186145 218 18059863852499336204 19049666 15 17755302271442800861 19765921 60 18342730797924249739 19784866 34 17917989473083617328 204376 136 18272089421938992044 20600515 1 16805615776114667861 20645477 70 18126562319842547869 21033648 29 18336527379412934072 21524375 3 18340476846163215310 21731228 192 18410007762617677162 21756936 100 17680154264242768460 22182313 1 17913517841383134310 22224240 67 18339084886634862097 23227448 37 18045788050796432916 23419403 2 17766044645569021987 23557571 272 16879077326257843469 23558518 356 17908689971371422665 23559900 14 17605850109596615687 25 1 18202284692908927800 2748010 2 18117585996838970843 4340502 62 18341900671473022129 474 4 18131072623333891288 5845 1 12036556541843179634 621550 34 18261676961462866229 633830 44 18059303067019742309 7097593 13 17895182372851753184 7364860 26 17973443196286571819 81228 2 17761751254493682578 81539 233 18340485573636942157 84936 31 18057890151722829605 9862522 239 18337092549520873804 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 412.34 7.39 3.61 1.56 1.82 3.63 0.37 -7.44 -2.89 0.88 0.33 0.03 0.36 1.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 847.366 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 237.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 33 49 23 29 28 42 19 2 30 31 48 34 10 26 8 25 37 38 17 11 21 46 16 4 51 15 36 32 47 40 39 35 13 3 12 45 20 9 44 14 41 18 50 6 43 27 7 5 22 24 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 20 1 -0.18 10 0.57 11 0.57 13 0.12 17 0.18 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 27 0.37 3 -0.57 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 5 -0.73 6 0.36 7 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 3 9 14 15 hydrophobe 6 13 17 18 19 20 21 rings 6 4 5 6 7 10 11 rings 21 2 0 2 0 0 0 0 1 6