10868 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 7 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 3 15 4 15 5 6 16 7 8 17 9 18 19 10 20 21 11 22 23 12 24 25 13 26 27 13 28 29 14 30 31 14 32 33 34 35 36 37 1 2 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 1 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 1.1437 -1.1425 1.7462 -1.7468 2.2478 2.8692 -2.2492 -2.8698 3.4686 4.0867 -3.4688 -4.0863 4.5814 -4.5816 0.0016 1.0062 -1.0074 1.4554 2.5222 3.1845 2.5034 -1.4567 -2.5249 -3.1865 -2.5035 3.1779 3.842 4.8922 3.8324 -3.1767 -3.8429 -4.8918 -3.8307 4.9721 5.4131 -4.9736 -5.4125 0.2654 -0.2651 0.4052 -0.4053 -0.9602 1.4408 0.9599 -1.4409 -1.4437 0.9435 1.4436 -0.9434 -0.4005 0.4004 0.0004 0.7774 -0.7776 -1.7152 -0.8857 1.6885 2.3699 1.7148 0.8851 -1.6888 -2.3699 -1.6786 -2.3741 1.6835 0.8499 1.6788 2.3739 -1.6835 -0.8496 -0.274 -0.7545 0.2735 0.7547 -0.9248 -0.9221 0.4083 0.4101 0.88 0.3423 0.8816 0.3422 0.0976 -0.4366 0.0977 -0.4382 0.088 0.0863 -0.9124 1.1322 1.1343 0.8162 1.9404 1.364 -0.1111 0.819 1.9415 1.3633 -0.111 -0.9335 0.5405 -0.3684 -1.4994 -0.9329 0.5403 -0.3712 -1.5007 1.1052 -0.5315 1.103 -0.5342 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002A7400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.9749 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.412 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12107183 9 17762056536458265330 12251169 10 18410855460128161894 124424 183 18131912645848399385 12500047 106 18408037420716981835 12670546 56 18411131441973764585 13167823 11 18411980269351045415 13533116 47 18410289186292605411 13760787 19 18412265051283593550 14252887 29 16660646241375140080 15375358 24 15791727520485774928 17834072 33 18410012160669424054 18186145 218 17967808344943091163 19107657 47 17632577136659421194 19422 9 18410577279845119306 200 152 18343014519437991855 20233049 118 17203609277027766736 20279233 1 15719390641904450952 20281475 54 15502374530093045993 20528008 55 18334010614127709203 20645477 70 18335417937625148894 20828058 21 17847064384880888276 22485316 2 18040714762116080074 22854114 59 18040151829410989232 23048698 100 18410013234342754280 23402539 116 18343013390299397645 23402655 69 18409450301906669194 23557571 272 16988854895121009469 23559900 14 18412258462761544176 351380 180 18202279195646051609 42 15 18408887325729841438 4214541 1 18410292493232384577 474 4 18043531835856607076 5104073 3 18410573993741386705 581208 293 17748824142110254538 77779 3 18410013238653409290 81228 2 15358525342263754620 9709674 26 18411987965822033807 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 298.73 9.84 1.48 0.93 0 0 -0.04 0 0.18 0 0.17 0 0 -0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 601.083 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 171.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 19 11 15 18 22 21 3 8 20 6 4 10 5 2 12 9 17 16 13 14 7 23 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 5 1 -0.55 15 0.6 2 -0.55 3 0.25 4 0.25 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 1 acceptor 1 2 acceptor 3 1 2 15 cation 6 3 5 6 9 10 13 rings 6 4 7 8 11 12 14 rings 15 0 0 0 0 0 0 0 1 1