8832053 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 17 16 8 8 8 7 7 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 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 14 14 15 16 16 17 18 19 19 19 20 20 21 21 23 24 25 25 25 26 26 26 27 27 27 23 13 17 9 19 10 27 22 12 17 22 25 40 11 14 16 10 15 11 28 13 20 21 15 29 30 18 31 18 32 22 33 34 23 35 24 36 24 39 26 37 38 41 42 43 44 45 46 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 16 8 31 18 32 17 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8.8458 4.3859 -4.4839 -2.8874 -6.9702 3.9739 -7.4549 -0.3814 -3.1372 -2.3356 -0.9577 5.3421 5.7622 -1.1831 -2.561 1.0751 3.3776 1.9867 -5.2966 6.3136 7.116 -6.652 7.6632 8.057 -8.7992 -8.7996 -1.9992 -0.3191 -0.7494 -3.1429 1.4054 1.653 -4.8538 -5.442 6.0017 7.4306 -9.3227 -9.3065 9.1073 -7.0894 -8.2867 -8.2896 -9.8254 -2.6075 -1.2776 -1.5168 2.4563 -1.8375 -0.404 -2.4412 -0.7379 0.7078 1.5316 0.1351 -0.2349 -1.258 -1.0729 0.5255 -0.8071 1.1582 0.9733 0.3305 -0.4604 -0.6671 0.7617 1.5461 -1.153 0.4105 1.2088 -0.1238 1.4783 1.4097 -3.4357 -1.8386 2.1032 1.7846 1.3672 -1.7001 1.4963 1.2063 2.5865 -2.1914 2.3766 0.6016 -0.3856 2.44 2.276 0.5097 1.3943 -4.3115 -3.7591 -3.1118 -0.4312 -0.0174 0.7971 -0.2142 -0.1974 0.0443 -0.0409 0.4533 0.6801 0.1739 0.0604 -0.0945 -0.1473 0.9596 1.0728 0.3338 0.0948 0.2334 0.6746 -0.1841 -0.2859 0.0992 -0.3222 -0.3723 -0.568 -2.0812 -0.7206 -0.3601 1.2777 1.5001 0.3212 0.2784 -0.0112 1.6657 -0.1445 -0.3258 -0.2264 -0.1518 -0.48 0.23 -2.5123 -2.4397 -2.462 -0.9705 0.0375 -1.6492 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0086C43500000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.7321 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.68 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18341618140282691554 10835480 77 18408326592016565816 11315181 36 18201728370548584457 11456790 92 12757146879110981148 11578821 258 18334861648987403284 11638347 137 10087921878393231220 12236239 1 18408045130515678594 12838862 33 18341600508555659818 14117953 113 18411987940447285004 14150022 121 13479124667400244199 14251764 18 17632582638607460234 14251764 46 18411419501019133169 15183329 4 18272653428459455067 15247644 1 14117806791678919372 15461852 350 17632578283800817951 15849732 13 18260269646724205231 1754911 235 18341895186077540444 1818759 1 12895352209647367717 20505436 4 18113611292153567859 21150785 3 17561363976315853897 21792934 111 18413100659949062424 23559900 14 18130783520832678664 23569943 247 12317809478258286356 23576562 1 17987509484996150013 246663 6 12463568482939683629 249057 3 18412828005532079584 335352 9 18272930531876863129 3633792 109 18341335483493447385 4073 2 18261119629806859234 4093350 32 16298659499971986744 4325135 7 18412549817054371036 437795 83 18266451020114773637 4874694 18 18273213102313373182 54039377 194 17560513024222524951 563151 97 18199472053015028553 6009941 240 17748832929687319283 67123 10 18408605868798020435 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 533.8 30.04 2.39 0.98 8.12 1.23 -0.25 -18.5 -10.29 -0.41 -0.61 1.83 -0.28 0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1119.782 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 35 30 32 1 46 33 25 29 31 49 8 28 42 21 2 16 19 18 11 43 24 27 45 23 40 44 47 17 38 34 22 37 7 12 41 6 14 39 20 26 5 13 9 10 36 48 15 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.18 10 0.08 11 -0.15 12 0.23 13 0.04 14 -0.15 15 -0.15 16 -0.18 17 0.33 18 -0.11 19 0.34 2 -0.08 20 -0.15 21 -0.15 22 0.57 23 0.18 24 -0.15 25 0.3 27 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 39 0.15 4 -0.36 40 0.37 5 -0.57 6 -0.57 7 -0.73 8 0.03 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 2 6 12 13 17 rings 6 12 13 20 21 23 24 rings 6 8 9 10 11 14 15 rings 27 0 0 0 1 1 0 0 1 2