108065 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 20 21 21 22 22 23 24 25 25 26 27 28 29 29 30 30 31 31 33 33 34 34 35 35 36 36 37 37 38 38 39 40 43 43 43 16 23 18 21 14 52 20 57 24 60 26 61 27 62 32 65 39 66 40 67 42 43 41 68 14 15 17 44 16 45 18 24 25 46 23 27 19 22 26 21 22 47 29 48 49 50 30 28 33 34 28 31 51 35 36 32 53 32 54 37 55 38 56 40 58 39 59 41 63 41 64 42 42 69 70 71 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 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 13 14 15 17 44 1 1 14 3 16 13 45 2 1 16 1 14 25 46 1 1 20 4 21 22 47 1 1 21 2 20 29 48 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 3.6572 -1.5286 0.9603 -3.6002 2.9638 -0.1587 0.6434 4.9196 -4.7372 -6.3743 -6.4741 4.303 1.0236 1.3942 0.69 2.9072 2.0854 -0.6077 -0.9191 -3.3216 -2.7377 -2.3148 3.3144 1.6907 3.281 0.0973 1.8302 1.3958 -3.7374 4.2589 2.781 3.9944 3.2991 3.6051 -4.6083 -3.7832 3.6428 3.9487 -4.7022 -5.5273 3.9675 -5.5745 -5.9474 0.1278 0.845 3.2368 -4.2664 -2.4723 -2.3253 -2.5909 2.1777 1.465 5.205 2.5654 3.0455 3.5891 -3.9866 -4.5721 -3.1131 3.517 0.6607 -0.0185 3.6551 4.1978 4.5707 -4.0618 -6.1979 4.4972 -5.944 -6.6082 -4.9416 -0.5669 0.7157 -1.6613 2.6813 2.2219 3.7171 3.1532 2.9841 -0.172 -2.7608 -2.0856 -6.2043 0.6558 -0.7935 1.4712 -0.9394 1.2779 1.4706 2.2395 1.7004 0.4385 2.2713 0.6427 2.2151 -2.3503 2.9752 2.5013 2.9635 -0.2372 1.2121 3.0751 2.4296 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ncbi.nlm.nih.gov 2012.11.26 101.573 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18338516327111708595 10928967 22 18058734744716342263 11069576 57 18409169904814451358 11093857 51 18045217399670796036 11377469 6 17829908533027583288 11578080 2 18120653540219200696 11763715 3 18201727193595748248 12655387 17 17846215515704213697 12977781 61 17836885037380242481 131258 38 18127387146410387566 13636023 20 18409452517941580844 13690498 29 17630635446987445053 14068700 675 18122613968786354210 14674994 50 17616521861886539076 15320294 125 17765450746518694081 15419009 47 17903333937248546533 17138139 8 18057907881474817468 17909252 39 18114173150984556460 19315092 285 18342728607760116720 19319366 153 18267026244139928878 20505436 4 17333431844703738648 21458453 9 16986560132422961282 25222932 49 17845926437564607848 4017518 198 16613641814097449606 44802255 64 16883323915332307388 5080951 261 17033310070040235306 513532 50 15936677259377935842 5223283 242 17532359869388141527 57527293 21 17760373189459429234 57527295 17 18343305898804466281 59025328 239 18114460055242566356 6058803 2 18195270839690175376 6700243 42 17313653958972571231 86090 222 17550395476193450011 9831232 110 17905313376645101951 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 814.49 12.81 6.61 4.16 17.97 7.32 -0.75 13.9 -8.27 -9.4 3.13 -0.59 -3.9 -8.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1827.784 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 424 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 17 4 14 20 5 26 25 18 8 22 6 3 24 23 21 16 15 1 12 10 19 27 13 9 11 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 61 1 -0.36 10 -0.53 11 -0.36 12 -0.53 13 0.29 14 0.28 15 -0.14 16 0.42 17 -0.14 18 0.08 19 -0.14 2 -0.36 20 0.28 21 0.42 22 0.14 23 0.08 24 0.08 25 -0.14 26 0.08 27 0.08 28 -0.15 29 -0.14 3 -0.68 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.68 40 0.08 41 0.08 42 0.08 43 0.28 5 -0.53 51 0.15 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.4 58 0.15 59 0.15 6 -0.53 60 0.45 61 0.45 62 0.45 63 0.15 64 0.15 65 0.45 66 0.45 67 0.45 68 0.45 7 -0.53 8 -0.53 9 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 20 1 1 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 6 1 13 14 16 17 23 rings 6 15 18 19 24 26 28 rings 6 17 23 27 30 31 32 rings 6 2 18 19 20 21 22 rings 6 25 33 34 37 38 41 rings 6 29 35 36 39 40 42 rings 43 5 4 1 0 0 0 0 1 810