997 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 8 12 20 12 5 6 7 8 13 14 9 15 10 16 12 11 17 11 18 19 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 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 1.181 3.6728 3.3766 -0.878 0.5403 -1.555 -1.5275 1.4935 -2.8813 -2.8539 -3.5307 2.9623 0.7321 0.7481 -1.0597 -1.0108 -3.4083 -3.3596 -4.5633 4.6385 -1.2941 -0.9447 1.1458 0.4447 0.8539 -0.267 0.7732 -0.2143 -0.65 0.39 -0.3216 0.084 1.0288 1.7892 -0.5307 1.3255 -1.2045 0.6451 -0.62 -0.7753 0.5444 0.4408 -0.4572 -0.2196 -0.4328 -1.2101 0.9705 0.0643 -1.0108 1.1698 0.1791 -0.0384 -1.4978 0.0996 -2.1408 1.751 -1.7817 2.0965 0.3345 0.4121 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000003E500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.5009 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.442 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18041000652398149476 10857977 72 16415476073656891529 11062470 55 17458061569046702133 124424 183 14261355717299411734 12932764 1 18201715150185910432 13024252 1 17749108872951776333 13296908 3 16950282901383158392 13581323 91 17203611497177549381 14144814 61 17775567537224976964 15653759 3 15697998547995944315 15775835 57 17703517610036034035 18175812 5 16805324405037129574 190213 19 18131350804043909214 19422 9 18202568375577729086 200 152 18334566941320681399 20201158 50 16877942728572500387 20279233 1 16732982037503353936 20281407 28 16298393465207460505 20645477 70 18114168701456368542 20871998 184 16200148854713407325 21061003 4 17603876597730526357 3248919 1 17560797714942498268 369184 2 18409166593557579053 474 4 18053938739136013368 57812782 119 15936406758216590388 75552 356 17346880070079804343 77492 1 18272937145393393005 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 229.35 6.34 1.12 1.02 2.91 0.02 0.06 -0.01 0.72 -1.08 -0.03 0.69 -0.02 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 477.857 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 129 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 8 5 7 6 4 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 18 1 -0.57 10 -0.15 11 -0.15 12 0.72 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.65 20 0.5 3 -0.57 4 -0.14 5 0.2 6 -0.15 7 -0.15 8 0.51 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 12 anion 6 4 6 7 9 10 11 rings 12 0 0 0 0 0 0 0 1 2