652912 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 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 14 14 15 16 16 17 18 18 18 13 30 15 18 13 7 11 25 6 7 8 19 9 10 20 13 21 12 22 23 11 14 12 24 15 26 16 27 17 17 28 29 31 32 33 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 5 6 7 8 19 3 1 6 5 9 10 20 3 1 7 4 5 13 21 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 -3.7468 2.3109 -2.4404 -0.2183 -1.7308 -0.5362 -1.4616 -2.0524 0.8163 -0.756 0.9132 -1.5778 -2.5696 1.9899 2.183 3.2428 3.3391 2.2951 -2.5977 -0.6363 -1.3916 -1.5202 -3.1275 -0.2869 -0.0794 -1.8471 1.933 4.1415 4.3175 -4.4875 3.1509 2.3684 1.3625 -1.1245 -2.2186 -2.5044 -1.1118 0.823 1.7685 -0.6084 1.0031 1.0917 2.816 -0.3018 2.3948 -1.5252 1.8604 -0.8768 1.2675 -0.0996 -2.654 1.2097 2.1969 -0.6475 0.298 0.9098 3.79 -2.1143 2.9772 2.9322 1.8737 -0.5567 -1.7137 -2.2414 -3.745 -2.3624 -0.8886 0.1156 0.3704 -0.2129 -0.3038 -0.5802 -0.7591 1.193 -0.4638 0.478 -0.2724 1.4448 -0.3492 -0.5543 -0.1042 -0.4098 -0.1754 1.472 -0.8635 -1.5848 -1.8542 1.8396 1.375 0.4678 -0.1491 2.3137 -0.7292 -0.4735 -0.0552 -0.6307 2.0156 1.4826 1.9655 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009F67000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.5481 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.955 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108231 29 17835247014167564560 10967382 1 18194402427319806638 11680611 10 18266178340280557318 12202030 40 15575577733943424976 12251169 10 18195531385369918992 12423570 1 8424476114061721669 13032168 30 18339368586109161280 13140716 1 18339362946352806427 13172582 1 17834959663849750696 13538477 17 18341337695132962612 14178342 30 18338790127213593400 14617773 55 18272084963926287293 14787075 74 17692247860675210292 15001771 113 18410575097669514573 15309172 13 17547294402151512208 15375462 189 18339930432303375675 15420108 30 16327366361415039505 15442244 35 18194965145508666990 15490181 8 17841438029173234045 15906896 17 17845090662936350901 16945 1 18268154149732915700 18981168 100 14979661213628343184 200 152 18341324595424395551 20510252 161 18270403935492016040 21069387 34 15647595814430091536 21501502 16 18339927009050819422 22112679 90 17987535838820220633 22445834 79 18264216828711303416 23184049 29 18338794503426474174 2334 1 18411703213673805135 23388829 49 18340211889652064573 23419403 2 15814996446436280932 23566358 27 18264795202187625518 2748010 2 18341890861050650636 3312278 4 18337955709066410167 34934 24 18200024200170898671 352729 6 18054791680922398437 353137 74 18338233872676128516 394222 165 17170946239710100664 427121 178 16123921753764173657 568465 68 17685505637940481355 6992083 37 17904761081465363130 7097593 13 18048035173348222978 74978 22 18194683661904760860 81228 2 18341900640986225105 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 347.84 5.01 3.25 1.1 0.99 0.35 -0.37 1.82 0.14 -0.45 -0.89 -0.25 -0.02 -1.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 761.181 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 187.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 4 7 8 9 3 6 2 12 11 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.65 10 -0.29 11 0.1 12 -0.29 13 0.66 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 0.28 2 -0.36 24 0.15 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.5 4 -0.87 6 0.28 7 0.43 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 1 3 13 anion 5 5 6 8 10 12 rings 6 4 5 6 7 9 11 rings 6 9 11 14 15 16 17 rings 18 3 0 3 0 0 0 0 1 1