6440524 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 8 8 8 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 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 18 19 19 19 20 20 21 22 22 22 4 5 23 55 23 5 6 24 7 25 8 26 27 10 28 29 9 30 31 11 32 33 12 34 13 35 36 14 37 38 39 40 15 41 42 16 43 17 44 20 45 46 19 21 47 48 22 49 50 21 51 52 23 53 54 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 4 1 5 6 24 1 1 5 1 7 4 25 2 1 10 7 34 12 14 37 1 1 15 14 43 16 17 44 1 1 20 17 51 21 18 52 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 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 -2.6946 3.7625 4.1457 -1.4642 -2.1892 -0.289 -1.7347 1.0076 2.2074 -2.73 3.4955 -3.6866 4.6961 -3.8832 -3.7154 -2.7612 -1.7416 1.2193 1.2894 -0.795 0.525 1.9466 3.3896 -1.4701 -2.6816 -0.1775 -0.4277 -1.4043 -0.8393 0.8972 1.192 2.0331 2.3166 -2.6682 3.669 3.3976 -4.3702 5.5985 4.8652 4.5524 -4.9194 -3.2778 -4.4165 -2.7365 -1.2281 -2.2486 2.2364 0.7754 1.8251 0.2736 -1.2102 1.1344 1.3907 1.9127 4.7061 -2.5447 0.1396 2.1492 -3.2622 -2.673 -2.567 -1.3862 -2.8925 -2.1361 -0.7671 -2.4962 0.0909 -1.771 0.5408 2.026 2.6037 1.838 1.9288 2.5606 2.7601 2.8016 1.6823 1.3745 -4.3331 -3.3523 -2.8969 -1.4821 -0.6547 -1.6006 -2.6468 -3.9731 -1.0577 -2.3735 -1.0456 -3.577 -2.2528 0.4781 -2.0052 -2.0761 -0.6865 0.3036 -0.012 2.6637 3.6909 1.1484 1.2408 1.7568 0.9308 3.5166 2.7986 3.4291 3.5117 0.7404 2.1773 -0.0436 0.7888 -1.7242 -0.7343 0.6283 -0.5465 1.2017 -1.1671 0.4476 1.0189 -2.1062 0.2791 -1.7213 0.8661 -0.303 -0.1671 0.5785 1.3702 0.8414 -0.5544 2.0809 1.8461 -1.618 -1.3057 0.7718 -1.2293 2.2426 1.2577 -0.4298 -1.7643 -0.6144 0.4985 0.9442 2.0841 -3.1549 0.3422 -0.7837 -2.4732 0.2931 1.9039 0.8516 -0.0274 0.4157 -0.7004 0.6095 0.704 2.138 1.2156 0.7871 -0.4897 -0.8952 2.8309 2.3986 -1.6952 -2.594 -1.5288 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0062464C0000000F Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 17.3209 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10708813 3 18050284760947470548 10815517 723 17834387926900514602 10871710 139 17911508797410328145 11513181 2 16407574716843305349 12539773 59 18128238009516887135 12712778 12 18050544516828700832 12788726 201 17988371377183741441 1361 2 15813384219172873404 13615921 28 18128511856547206029 13947920 24 17106238983846096404 13947920 75 18198635333082373214 14117953 113 17183618797913261524 14251740 79 18193011506661751196 14931854 50 18412261761428342445 15297060 5 17414709869846888011 15322687 12 18042103411074020807 18336668 15 18264756684646562832 20765182 5 18268698442796614370 21315764 21 17752740482164035005 35225 105 17325550682509060613 3524813 1 17757556626572266294 445580 8 17769104440800765169 463206 1 18411136896682756528 6287921 2 17191799185946548826 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 7.74 5.2 2.01 3.8 1.06 0.29 0.11 2.39 0.34 -1.95 -0.1 -0.9 -2.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 873.125 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.2 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 15 19 114 87 103 8 124 42 127 59 77 31 83 3 96 6 120 105 5 116 7 94 36 101 80 115 106 1 73 2 76 66 53 37 102 81 28 112 23 88 82 99 117 32 111 51 61 86 4 85 16 39 108 25 119 69 125 60 79 97 46 123 57 74 126 110 26 45 9 118 29 63 89 100 22 43 65 27 113 98 121 71 30 64 122 17 109 54 70 12 56 84 95 93 90 33 78 24 68 75 10 44 52 67 62 55 91 20 38 47 72 40 18 50 34 92 104 49 48 107 14 41 11 35 58 13 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.3 10 -0.29 12 -0.29 14 0.28 15 -0.29 16 -0.29 17 0.28 18 0.14 2 -0.65 20 -0.29 21 -0.29 22 0.06 23 0.66 24 0.1 25 0.1 3 -0.57 34 0.15 37 0.15 4 -0.05 43 0.15 44 0.15 5 -0.05 51 0.15 52 0.15 55 0.5 6 0.09 7 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 18 19 21 22 hydrophobe 4 6 8 9 11 hydrophobe 23 2 2 0 3 3 0 0 1 1