15387 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 9 8 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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 13 7 8 9 5 6 10 20 7 21 22 8 23 24 25 26 27 28 11 29 30 31 32 33 12 34 35 13 36 37 14 15 16 17 38 18 39 19 40 19 41 1 2 1 1 1 1 1 1 1 1 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 2 1 2 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 34 35 36 37 38 39 40 41 -5.7477 -1.6486 2.7356 4.8499 3.6416 4.4872 3.0865 3.9046 2.1592 5.3366 0.8825 -0.1831 -1.4926 -2.6286 -2.3504 -3.9144 -3.4135 -4.9776 -4.7271 5.6666 3.9288 2.8523 3.7584 5.3773 2.2159 3.8184 4.6799 3.6127 2.8696 1.9068 6.215 5.6179 4.5605 1.0671 0.4757 0.2053 -0.3959 -1.3442 -4.1244 -3.2194 -6.0006 -2.1733 2.3431 0.6148 -1.1634 -0.7713 -1.0579 0.5939 0.317 1.9083 -2.5675 2.1647 1.0929 1.365 0.4202 -0.9023 0.9051 -1.7861 0.0212 -1.3245 -0.4594 -0.7433 -1.5289 -1.8354 -1.2345 0.7518 1.3773 1.085 0.3142 2.7273 1.9159 -2.8323 -2.6298 -3.3171 2.3091 3.1288 0.1341 1.0205 -1.3003 1.9509 -2.8347 0.3806 -0.3732 1.0942 -0.5515 0.4296 1.2867 -1.0555 0.8748 -1.3897 -0.9178 0.7772 -0.1145 -0.3597 0.3671 0.1694 -0.0939 0.2578 -0.2789 0.073 -0.1953 0.6383 2.3448 1.1917 -1.3202 -1.6712 1.5168 1.1118 -1.2677 -2.4469 -0.7468 -1.9856 0.1795 1.8337 0.5888 0.9548 -0.4507 -0.0048 -1.4325 -0.1531 0.4607 -0.4851 0.1366 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003C1B00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.6092 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18193563255842040190 10062212 137 18341331175873461919 10378564 45 12396566413496411584 11069576 57 16878494610970791842 11159736 12 18408324371755811420 11796584 16 18341896242618168597 12107183 9 18266183820738585337 12410352 35 18409446981622785766 12555020 224 18409158923073263807 13167823 11 18335704970215278397 13533116 47 18337670948740346273 13955234 65 18051979408993310521 14178342 30 18058178210805679352 1420 369 18413389847320459575 14251751 18 18343014467814111946 14528608 73 8070031047509082587 14576447 43 18261117370437205220 14848178 5 18411410709215874870 15183329 4 18040988523975027869 15188451 53 17989197149328921439 15342168 16 10952046753938344776 15342816 4 18336838511370139924 15352361 1 18409728435267162658 15537594 2 18261408723258402466 17349148 13 18271812341093373869 17857418 61 18410292497300401118 17959699 21 8502370040415588374 1798214 20 18259703406451424900 1813 80 18040149634598630252 193927 3 18410022051878983851 20281475 54 18408325483973408812 20388580 30 18260268560018773684 20403669 9 18342460339349086990 20626108 58 18409161134243020600 20645477 70 18261957456754354324 21033648 29 15697721415210272753 21250096 35 18411136948053331240 22646028 1 18407760334959451332 22646028 28 18408888429837220756 23503958 8 18200031729533424752 235170 7 15068342306581245922 23559900 14 18273216429910883064 270888 7 9871457734472741770 3004659 81 18335423490758990844 339767 52 18410003317469034966 351380 3 18333732399026077018 44062 13 18261106332012759925 465052 167 18410018761923641719 5104073 3 18130514114772196049 559249 180 18337106766300129057 573450 72 18342461435066900801 59682541 52 16081629141928490579 76465 3 18408039598217947620 7808743 9 9078817585747363052 7970288 3 18408600344816866002 88748 71 18334300906751692395 960060 61 17458631128970603612 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 372.89 13.48 2.56 1.08 1.56 0.22 -0.02 10.15 -0.18 -0.19 0.14 -1.23 -0.07 -1.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 766.26 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 215.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 54 49 7 3 78 77 42 48 80 32 13 81 38 26 76 29 34 85 57 14 82 46 30 72 51 11 36 74 24 75 60 69 16 62 66 33 53 44 84 50 10 58 19 23 70 65 40 9 6 41 68 15 1 52 5 83 56 2 21 55 17 25 61 18 8 22 27 63 35 28 47 37 31 12 79 43 20 71 64 73 45 59 39 67 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.19 12 0.06 13 0.42 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.19 2 -0.57 3 -0.81 38 0.15 39 0.15 40 0.15 41 0.15 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 cation 6 14 15 16 17 18 19 rings 6 3 4 5 6 7 8 rings 19 0 0 0 0 0 0 0 1 2