3036381 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 8 7 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 2 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 2 3 5 6 7 5 8 9 16 10 17 11 18 12 19 13 20 14 21 14 22 15 23 15 24 25 26 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 3 5 4 16 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 0.1285 0.4673 1.8724 -1.8533 -0.4065 2.5269 2.5292 -2.6523 -2.442 3.8825 3.8848 -4.0402 -3.8297 4.5614 -4.6287 0.0083 2.0037 2.0077 -2.2058 -1.8623 4.4094 4.4135 -4.6624 -4.2894 5.6169 -5.7094 1.3102 0.4075 0.1456 -0.2359 -0.3511 -0.7582 0.8061 -1.3734 1.0121 -1.0097 0.5548 -1.2627 1.1227 -0.3531 -0.0148 -1.1555 -1.2721 1.5146 -2.3519 1.9284 -1.7165 1.066 -2.1482 2.0958 -0.5488 0.0718 -1.178 -0.3459 -0.1249 0.2077 0.2985 -0.943 0.8981 0.3236 0.0041 -0.7312 1.1099 0.2361 -0.0832 0.2953 0.0328 0.9316 -1.7443 1.5352 0.4812 -0.0428 -1.3655 1.9091 0.3268 -0.2303 0.4602 -0.0327 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E54DD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 52.5767 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18333730204408428525 11615757 297 16056880251408783658 12236239 1 16515685524747088972 12346177 29 18335975450329048951 12507560 40 18202845456681615544 13296908 3 18343023297876306607 13675066 3 18342458166232557755 13760787 5 15936411134661722934 14252887 29 17418100884461729822 14289901 80 17704067417141577155 15219456 202 18131350803985893344 15242439 84 18343585109694997607 15375358 24 18343864415713548583 17804303 29 18335423482443343033 17834072 33 18262242221981845460 18175812 5 18343864420119013028 18186145 218 18272940392515126507 19026448 4 18202563973093721881 1986462 14 18335140882222033199 200 152 16989122046102024611 20279233 1 18273218598905842607 20281475 54 16515400789489430355 204376 136 16415478276574266190 20645477 56 18338519638889878081 20645477 70 17489590013449584590 21065199 12 18202001036035732666 21065201 7 18334854995923643090 22485316 2 18407759222779264394 22646028 1 17530682117095635395 22854114 59 17846778520421279154 23048698 100 16343704331035571026 23402539 116 18272644641694988429 23557571 272 18411140195064580909 23559900 14 18343021060625561324 26918003 58 17989486316291437362 351380 180 17989201543001369905 42 15 18341896289925988882 4214541 1 18413108338247839217 449060 50 18060415863234260688 474 4 15194413478533188730 5104073 3 18343866606268131235 522135 26 14273734053802061610 573450 72 17968367983666560185 57812782 119 18201721755940271355 69090 78 18060697312298970263 74978 22 17023757843181751753 77779 3 18343585144049487240 8272917 22 16630255701128233166 9709674 26 18342462577122298983 9981440 41 16959866502466796037 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 297.84 10.03 1.3 0.94 0.4 0.08 -0.04 1.14 1.06 0.52 -0.05 -0.61 -0.09 0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 640.662 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 164.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 26 1 -0.63 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.06 17 0.15 18 0.15 19 0.15 2 0.66 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.03 4 0.09 5 -0.14 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 3 1 1 anion 6 3 6 7 10 11 14 rings 6 4 8 9 12 13 15 rings 15 0 0 0 1 1 0 0 1 1