9875131 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 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 20 20 20 21 21 22 22 23 23 23 24 24 25 25 15 47 19 49 19 5 6 26 27 7 28 29 8 30 31 9 32 33 10 34 35 11 36 37 13 38 39 12 14 15 19 17 40 16 41 18 18 42 20 43 44 21 45 46 22 48 23 50 24 51 52 25 53 54 55 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 13 10 40 17 20 43 1 1 21 20 48 22 23 50 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 4.6161 3.0435 1.2343 -1.5462 -0.3005 -2.6984 0.8634 -3.9749 2.1256 -4.5943 3.2572 3.3997 -5.0191 4.1714 4.4564 5.2283 -4.5938 5.3707 2.4466 -3.6088 -2.474 -2.2432 -3.0894 -2.6789 -3.3914 -1.3096 -1.8343 -0.0028 -0.5328 -2.9264 -2.3749 1.0996 0.5442 -3.7562 -4.7167 2.4668 1.8874 -5.4932 -3.9184 -5.7603 4.0714 5.9398 -5.0323 6.199 -4.1614 -3.1721 5.4013 -1.7999 2.3968 -1.3851 -3.0236 -4.1525 -1.6812 -2.9767 -4.3944 -2.2768 -1.6188 -1.0742 2.7003 2.6626 3.4303 1.9606 3.5348 1.8744 2.194 1.1186 -0.2583 1.3355 1.8216 -0.9319 1.1481 0.0968 -0.2288 -0.9995 -0.733 -1.1905 -2.4773 -3.6152 -4.2065 -4.2668 3.2077 1.6764 3.6837 2.1367 2.936 4.448 2.5006 0.9591 4.1134 4.1144 2.8926 1.4387 2.409 1.6758 1.7772 2.8941 1.6955 -0.3797 -0.7403 -1.5558 -0.1856 -2.5635 -0.4332 -2.1143 -2.7225 -4.4148 -3.3473 -4.6428 -4.7275 -3.8586 0.221 -2.1078 -0.8441 0.3352 -0.5548 -0.3564 0.1516 0.4874 -0.7128 0.903 -0.0637 -0.2359 -0.252 0.7208 0.3763 1.3331 -0.5462 1.1608 -1.055 0.2235 -0.6447 -0.9469 -0.4554 0.8656 1.9975 1.2783 0.585 -0.8213 -1.4887 -1.3085 -0.6092 1.0778 0.461 1.3936 -0.077 -0.9454 -1.691 1.4952 1.5874 -0.9162 0.8657 1.9444 -1.4222 1.6438 0.6833 1.0626 0.7181 -1.0371 -2.6544 -1.5675 -1.2055 -0.4469 0.8896 2.8873 2.0513 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0096AEBB00000007 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 41.9156 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.503 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11014199 57 18193560201623881115 114674 6 17765441941592838446 12990986 174 18265049318027468657 16120349 306 18194962938180327025 16719943 64 18337669711937445155 229767 44 18410292476321670785 3383291 50 18408886252990695035 338550 245 18335705996723356124 445580 42 18334573581667253363 5309563 4 17474115774763799815 79837 15 18337964402702794115 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 496.88 12.83 5.73 1.33 7.23 3.09 -0.07 0.13 -3.46 -9.11 -1.53 0.3 0.96 1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 989.773 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 291.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 7 50 87 165 126 55 35 99 139 49 18 102 135 45 90 116 4 38 97 20 138 51 3 57 70 68 162 79 145 17 9 95 85 67 64 93 141 21 160 101 143 13 36 132 63 12 54 152 80 148 74 71 92 124 46 69 6 86 8 121 73 127 65 41 142 108 114 42 23 32 1 167 72 48 77 15 166 22 96 164 128 94 158 75 88 155 89 62 44 149 125 110 5 104 163 131 47 25 157 81 34 113 98 169 53 123 122 140 91 11 33 60 28 112 43 105 147 156 56 137 109 129 103 133 66 10 119 117 2 153 168 130 76 59 37 106 100 146 30 52 26 83 111 159 115 120 31 161 39 107 16 134 40 19 150 61 154 24 14 82 151 78 58 84 144 29 118 27 136 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.53 10 0.14 11 -0.14 12 0.09 13 -0.29 14 -0.15 15 0.08 16 -0.15 17 -0.29 18 -0.15 19 0.63 2 -0.65 20 0.28 21 -0.29 22 -0.29 23 0.28 24 -0.29 25 -0.3 3 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 47 0.45 48 0.15 49 0.5 50 0.15 53 0.15 54 0.15 55 0.15 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 3 2 3 19 anion 6 11 12 14 15 16 18 rings 25 0 0 0 2 2 0 0 1 13