20189920 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 13 6 15 16 6 7 8 9 11 17 12 18 10 19 14 16 13 20 13 21 15 22 1 1 2 1 3 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 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 2.5866 -5.2095 0.7535 4.2061 -1.1082 0.3289 -1.7285 -1.8732 1.1754 2.5458 -3.1141 -3.2587 -3.8792 3.0211 2.0921 3.462 -1.1513 -1.4073 0.7859 -3.5978 -3.8547 4.0868 3.2929 -0.4529 1.4683 -2.6429 0.0235 0.1909 -0.7572 0.6432 -0.9006 -0.6659 -0.9181 0.4823 -0.2983 0.6346 1.6574 -1.757 -1.2443 1.2527 -1.9097 -1.5246 0.9638 0.8434 0.3177 -0.0326 0.1433 -0.2706 0.005 0.0185 0.9804 -0.983 -0.0913 -0.0717 0.9677 -0.9957 -0.0204 0.0554 0.1587 -0.1815 1.7629 -1.7538 -0.195 1.7277 -1.7654 0.0731 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013412E000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.2416 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18261104210135606013 11471102 20 18411419535579396420 12032990 46 18338235955830413966 12186901 62 16877941586507059599 12236239 1 17275388728508754113 12363563 72 18268438923598216894 12707595 3 18336544919937408314 12916754 54 18412544327833167063 13134695 92 18341889667519175732 13140716 1 18053656164895055704 13296908 3 18334858311659520299 13533116 47 18341335573972779219 13544592 145 18186803565232380635 13955234 65 18341332300812028592 14289901 80 18271524320597092457 14866123 147 17114381442816853506 15219456 202 18261671579509875145 15442244 35 18269843029515714384 16945 1 18341612663645552992 17804303 29 18187649055161343271 1813 80 17773612537501332070 18186145 218 17967524645605961341 19026448 5 17917995014324236141 19049666 15 18187636968965253073 19784866 34 17841145864166004680 200 152 18130783439302113327 20279233 1 18187082896772218011 20369508 70 18261666000416111538 204376 136 17980758560911075104 20645477 70 18410290319773457935 20671657 53 18340773628719854026 20832881 197 18189898612896598819 21065201 7 17167857578324024859 21296965 67 18268991999410768346 221490 88 18336271244389322098 2255824 54 18271811250266742958 22943178 12 18186800326721284603 23175994 123 18338803290765979574 23526113 38 18260271832672707050 23557571 272 17458337563450315693 23559900 14 17894633668608507294 2748010 2 18113898307436752493 3286 77 18408887312924035151 458136 41 18121515806036596408 5104073 3 18334577971176552009 5281201 14 18335137583566032333 6049 1 18113903766530310717 69090 78 18335697295525672635 7364860 26 18412262874273290080 7615 1 17632306674168898481 77188 2 18340487743318463860 77492 1 17275388737246401233 81228 2 17765440838229556192 9709674 26 18261394511291176547 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 313.91 8.16 2.47 0.87 5.13 1.05 0 -2.65 0.35 -4.5 -0.14 0.57 0 0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 675.544 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 174.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.18 10 0.07 11 -0.15 12 -0.15 13 0.19 14 -0.15 15 0.49 16 0.48 17 0.15 18 0.15 19 0.15 2 -0.19 20 0.15 21 0.15 22 0.15 3 -0.62 4 -0.56 6 0.31 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 3 acceptor 1 4 acceptor 6 3 6 9 10 14 15 rings 6 5 7 8 11 12 13 rings 16 0 0 0 0 0 0 0 1 1