21474 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 8 8 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 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 14 16 17 17 17 15 17 15 5 8 9 9 12 6 7 18 10 11 19 20 21 12 15 22 13 23 14 24 25 16 26 16 27 28 29 30 31 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 5 3 6 7 18 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 3.3017 2.2517 0.5087 1.2213 -0.4118 -1.6518 -0.5942 1.7411 0.2146 -1.6451 -2.8182 2.1764 -2.8047 -3.9778 2.4162 -3.9709 4.0428 0.0845 -1.012 -1.2555 0.3732 -0.7184 -0.7433 -2.8558 3.128 -2.7993 -4.8855 -4.8736 4.6664 3.3593 4.6889 -1.1356 -1.146 0.9611 2.463 0.2765 -0.1899 1.1234 0.5428 2.0991 -1.3874 0.5717 1.4974 -1.8236 0.1355 -0.6203 -1.0622 -2.3054 -0.6324 2.1137 0.6167 1.2813 2.6372 -1.9904 1.5133 1.5453 -2.7557 0.7293 -1.4014 -2.0982 -3.1354 -2.5745 0.6256 -1.4229 -0.1464 1.2672 -1.0898 -0.4048 -2.3718 0.1808 0.5042 0.3104 -0.479 1.0698 0.9513 0.1621 -0.2965 0.8772 0.2624 -1.4352 -2.162 -3.083 -2.8626 0.4059 0.3785 -1.0175 1.5802 1.5088 0.1069 1.377 -0.6122 0.0614 1.1019 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000053E200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.5121 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18052540173166307641 1100329 8 16538202114071449489 11471102 22 18272364334268874160 11640471 11 15984253174830387849 12202030 40 18187917408759594735 12506688 2 18336550434522481146 12507560 14 18131353012042351059 12507560 18 18267299829414366313 12633257 1 18272945911812216379 12714826 92 18041552521320233302 12824470 246 17969784073260627914 13533116 47 18267868457742216995 14115302 16 18114468842555762766 15501101 241 18336264655740288757 16752209 62 16588844821051836279 16945 1 17561089111262091973 17357990 137 15912778309138889993 17804303 29 18335146379838350187 17841504 4 18342738554561443617 19049666 15 18410567371292497833 19784866 135 17604704461150441139 21061003 4 18272644611155469958 228727 97 14562529544264899948 23175994 123 18271243807397682894 23557571 272 17313653928000101484 23559900 14 18261108590680176324 3286 77 18411697703558026215 3797600 57 16267718387994310003 81228 2 17769388123348454856 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 328.15 6.61 2.35 1.44 1.06 0.05 -0.65 4.42 1.51 -1.47 0.68 -0.11 -0.61 1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 698.472 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 184.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 14 41 10 23 12 7 36 37 5 35 38 39 19 28 16 22 29 18 31 40 11 32 17 20 25 3 26 24 2 13 42 4 6 21 33 15 34 27 30 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.43 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 0.81 16 -0.15 17 0.28 2 -0.57 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 0.05 4 -0.57 5 0.4 6 -0.14 8 -0.24 9 0.04 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 3 3 4 9 cation 5 3 4 8 9 12 rings 6 6 10 11 13 14 16 rings 17 1 0 1 0 0 0 0 1 1