5382687 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 7 7 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 2 2 3 3 3 4 4 5 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 5 6 22 7 13 4 5 8 6 9 7 10 14 13 23 11 24 12 25 12 26 27 28 15 29 16 30 17 18 19 31 20 32 21 33 21 34 35 1 1 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 14 7 29 15 30 16 2 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 1.4847 -0.0771 2.3917 3.4432 1.1843 2.8462 -0.0438 2.3525 4.8517 3.5865 5.6053 4.9798 1.0915 -1.2861 -2.5299 -3.7955 -3.8019 -4.9547 -5 -6.1529 -6.1754 0.8067 3.2519 5.3541 3.1001 6.6904 5.5835 0.9881 -1.1823 -2.6388 -2.9176 -4.9533 -5.0194 -7.0684 -7.1086 -0.978 2.3613 1.0592 0.0897 0.3616 -1.1712 1.0094 2.4616 0.1697 -2.3582 -1.0086 -2.2529 3.0416 0.2684 0.8151 0.0609 -1.2688 0.6962 -1.9826 -0.0176 -1.357 -1.7269 3.0665 1.1326 -3.3276 -0.9505 -3.1562 4.1219 -0.8109 1.8978 -1.7899 1.7386 -3.024 0.4694 -1.9124 -0.026 0.098 0.028 -0.0145 0.02 -0.0471 0.0549 0.0727 -0.028 -0.0924 -0.0734 -0.1048 0.1055 0.046 0.0413 0.0127 0.4019 -0.4021 0.3755 -0.4284 -0.0397 -0.0419 0.0813 -0.0037 -0.1171 -0.084 -0.1398 0.1408 0.0105 0.0456 0.7543 -0.7093 0.6832 -0.7517 -0.059 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0052221F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.3916 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.708 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18339361851958948556 10835480 77 18410002252417983117 11796584 16 17458346350958515730 11963148 33 18411132516265345398 12107183 9 18198353866627168385 12236239 1 17846780715281527169 12516196 113 18341891883241992544 12596602 18 17131835382237629339 13167823 11 18411979200399891975 13402501 40 18407761430387582539 13533116 47 18270963561335558937 13544653 18 18335428936809150896 13685833 64 18408889542555620899 13740256 8 18409731750659921407 13862211 1 18409448047186294290 13911852 28 18268427945255678374 13955234 65 18127127695777901480 14341114 176 18411985784347217505 14790565 3 17400364941430474876 14866123 147 18051978009350520953 15183329 4 18261386707857403681 15188451 53 15625643017326261293 15196674 1 18410575080378667635 15352361 1 18410575063278004211 15927050 60 17766558324453773564 17492 89 18193839465035806467 17844677 252 18411425029396780761 17857418 61 18412545414217202339 18222031 100 18412544293188345480 19784866 240 18341619196063859481 200 152 18201719552980822729 20028762 73 18201998837008242054 20261772 1 17989481922682513478 20374829 77 18260827077328165803 20567600 70 18408601478835490210 20645477 70 18335136531209289209 21033650 10 16515677798354716293 21065198 57 18337953506418275497 21267235 1 18412833473035879998 221357 26 18334853914161492573 221490 88 18263650717587995411 2215653 11 18335975420538376671 22393880 68 18040423413600393259 22950370 63 18411142394198274700 23522609 53 18122378776193050461 23559900 14 18409441527557853289 239999 70 18261671562430018650 249999 5 18199743829481500312 2871803 45 18188209810534143450 3004659 81 18186518804178160706 314194 84 18272366486005408439 329604 57 18335704914549398356 335352 9 18410292476780626437 3421961 26 18412823616223365168 3882209 13 17036095158563774619 4015057 19 18339916147706281833 4073 2 18114185297684403523 4214541 1 18410011027441882845 46194498 28 17604148224157369397 465052 167 18272936011838590294 5104073 3 18201152140466788752 559249 180 18341048524381537257 5718773 13 18192427477468511066 59682541 35 18272356582913234666 77188 2 18411982442916357100 7970288 3 18338514110771745586 8863177 126 18042980946271528259 960060 61 17894919537315481030 9709674 26 18189619530760114283 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 422.21 14.77 2.76 0.64 13.35 0.86 0 -9.34 0.9 -2.09 -0.13 0.16 -0.02 0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 952.468 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 222.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 0.03 10 -0.15 11 -0.15 12 -0.15 13 0.16 14 -0.18 15 -0.18 16 0.03 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 0.27 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 5 -0.15 6 -0.15 7 0.34 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 cation 1 1 donor 1 2 acceptor 5 1 3 4 5 6 rings 6 16 17 18 19 20 21 rings 6 2 3 5 7 8 13 rings 6 4 6 9 10 11 12 rings 21 0 0 0 1 1 0 0 1 2