49724639 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 8 8 8 7 7 7 6 6 6 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 13 13 14 14 15 15 16 17 18 18 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 11 19 24 17 7 8 10 9 11 36 12 17 39 9 30 31 11 32 33 34 35 12 13 14 15 37 16 38 16 40 41 18 19 20 21 22 42 23 43 23 44 45 25 26 27 46 28 47 29 48 29 49 50 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 2 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 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 -1.5387 1.3026 0.1923 -2.4485 -1.1243 -0.672 -2.3968 -2.4915 -1.1511 -2.8657 -1.6704 -1.9915 -4.1781 -2.43 -4.6165 -3.7425 0.3111 1.6212 2.0614 2.4135 3.2939 3.6459 4.0863 1.8484 2.5087 1.7379 3.0585 2.2878 2.948 -3.2997 -2.355 -3.5254 -2.1041 -1.1183 -0.238 -0.5767 -4.876 -1.821 -0.4275 -5.6388 -4.0851 2.0877 3.6477 4.2621 5.0446 2.5938 1.2375 3.5692 2.2039 3.3757 -4.2125 -0.2608 3.4034 -0.6931 -2.6075 1.4018 -0.5275 -2.0672 -1.232 0.3606 -3.0477 1.3921 0.3728 2.4359 1.4168 2.4482 2.3718 2.1128 0.8093 3.1945 0.5876 2.9727 1.6694 -1.152 -0.6771 -2.5251 -1.5754 -3.4235 -2.9485 -0.9571 0.5299 -2.4314 -2.1011 -1.235 -0.7541 -3.2687 -0.4183 3.2687 0.6098 1.4271 3.2598 4.2183 -0.421 3.8148 1.4969 0.3865 -2.9019 -1.2059 -4.4926 -3.6479 0.6248 0.2823 -0.8833 0.6913 2.1916 -0.0044 2.1409 0.1913 2.6342 -0.1231 1.0097 -0.4659 -0.5953 -1.2807 -1.4101 -1.7528 -0.2307 0.4222 0.6519 0.8066 1.2662 1.4212 1.651 -0.6251 -1.7584 -0.4067 -2.673 -1.3212 -2.4545 2.5916 2.4279 0.1877 -0.8342 3.7283 2.2749 2.7337 -0.3332 -1.5997 0.5813 -1.7766 -2.3883 0.6428 1.4632 1.7226 2.1319 -1.963 0.4794 -3.5575 -1.1494 -3.1667 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F6BCDF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 116.2815 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 17899666031067528130 10906281 52 18335420192351422373 12363563 72 17699289863151832470 12553582 1 17840322020644704270 12788726 201 17046005026814927038 13383661 66 16838541969746403999 133893 2 17632308851870265404 13402501 40 18337663123209933524 14114206 34 17478932335730605942 14117953 113 17763187242861572383 14251740 79 17471318165958101070 14251757 17 18340480054967989645 18336668 15 16523547904353021362 19319366 153 16894571467511224089 1979834 28 17476390634125360459 20775438 99 18198601355359192431 20832881 197 17909835332123470469 22182313 1 18334582339158174401 23559900 14 18335141934447024684 238 59 18130784547039711710 238918 7 18198617925131152294 376196 1 18051375648234379065 469060 322 15962272004587823672 6287921 2 17478652290640868266 6669772 16 18338498769374534455 9709674 26 18411409622958706645 9862522 239 17768523147163055922 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 564.26 7.36 5.1 2.45 2.8 1.63 0.07 -2.56 -2.14 -2.43 -0.05 -0.54 1.24 5.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1234.192 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 302 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 74 62 26 108 95 111 39 24 36 66 90 105 156 75 155 112 157 53 116 30 127 56 136 114 21 88 113 7 81 58 138 118 16 67 162 61 64 102 150 128 17 106 99 159 49 82 77 94 32 20 86 115 135 124 125 78 43 158 126 123 6 122 130 110 107 40 166 34 163 152 52 42 120 44 96 8 98 29 142 55 48 91 45 72 119 100 146 154 57 109 149 37 92 140 85 143 35 73 28 59 121 103 25 145 41 167 101 9 134 3 141 63 144 132 148 137 65 165 71 153 54 104 47 51 80 27 160 18 87 164 161 5 76 68 83 139 60 22 79 129 14 23 97 84 46 70 13 19 151 33 147 133 12 4 93 50 38 15 89 117 69 11 131 31 2 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.57 10 0.1 11 0.57 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.54 18 0.09 19 0.08 2 -0.17 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 36 0.37 37 0.15 38 0.15 39 0.37 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 6 -0.55 7 0.37 8 0.43 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 10 12 13 14 15 16 rings 6 18 19 20 21 22 23 rings 6 24 25 26 27 28 29 rings 6 4 5 7 8 9 11 rings 29 0 0 0 0 0 0 0 1 6