645902 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 16 8 8 8 8 7 7 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 2 2 3 3 4 4 5 6 6 7 8 8 8 10 10 11 11 12 12 13 13 14 16 16 17 17 18 18 20 20 20 21 22 22 22 23 15 20 9 15 16 21 19 22 19 7 9 15 9 10 11 12 25 13 26 14 27 14 28 29 17 19 18 30 21 31 23 32 33 34 24 35 36 24 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 3 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 4.2722 1.7484 -2.3265 -0.0779 0.3219 0.9816 2.2805 -0.4788 0.7208 -0.5271 -1.5905 -1.687 -2.7505 -2.7986 2.6879 -1.6949 -2.3456 -3.5424 -0.3766 4.1694 -3.483 1.1652 3.1026 2.2288 0.3177 -1.5757 -1.7255 -3.6167 -3.7022 -2.038 -4.348 4.0182 5.1355 -4.1487 1.411 1.047 -0.5009 -1.192 1.3624 2.335 3.194 -2.1459 -1.7335 -1.9895 -1.8085 -1.5414 -2.614 -1.7177 -2.7902 -2.3421 -1.1825 1.999 2.0183 1.309 2.5812 0.0677 0.931 2.8465 1.0529 1.8612 -1.0491 -2.9702 -1.3674 -3.2751 -2.478 2.4687 1.0998 -0.7964 0.5084 0.3837 3.8037 3.0537 -0.7583 0.0081 0.3637 1.0426 -1.0554 -1.8645 -2.0963 0.1516 -0.6292 1.4716 -0.414 2.2262 0.3404 1.6606 -0.9768 -0.6199 -1.7858 -1.5259 -0.2628 0.9612 -0.2048 1.5059 1.1505 1.3112 1.9465 -1.4412 3.2535 -0.1002 2.2475 -2.7183 -2.2148 1.6169 1.2268 0.4463 1.0315 2.5749 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009DB0E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.0955 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108634 29 18339075999915009646 11112662 9 15254589758115794297 12035758 1 18410017641316739273 12422481 6 18194691586626195059 12467345 10 13768510677269371009 133893 2 17253470149204273019 13402501 40 18412821386976803469 13544592 271 18342731910178477750 13965767 371 17623296382432046952 14363568 33 17398971842622243344 14840074 17 17110993297841831136 17357779 13 18267578194570984351 17492 54 18337376150653901085 19026451 147 17407078129805501085 19319366 153 16467027457782337800 20905425 154 17975423725764907453 22182313 1 18201438134065592272 23419403 2 18271536380538186041 238 59 17916284152203010636 3052486 1 17821721762810185929 3380486 145 18271820028900717338 35225 105 17969202500022886730 3524813 1 18411426102505258035 437795 51 18267308634741245185 4409770 3 18267601108643917454 5283268 108 18118693355166080291 539174 4 17550707681644988115 70251023 43 17261865560785416959 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 464.32 6.28 4.3 2.02 3.22 1.2 0.04 -0.48 -0.27 -2.16 -0.1 0 -0.33 2.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 989.913 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 47 30 61 145 204 217 66 35 3 43 202 151 117 211 196 142 16 148 63 182 105 92 192 34 94 199 20 31 146 123 19 205 83 126 122 85 57 22 18 197 147 65 171 203 183 118 74 21 223 8 58 14 168 97 4 174 198 139 54 220 60 37 186 32 170 129 158 24 224 221 62 76 13 138 69 200 127 173 70 207 104 143 110 55 9 48 71 40 49 165 162 222 106 26 64 7 96 206 187 164 6 135 212 137 100 201 167 44 82 125 39 101 38 103 180 159 59 176 102 124 93 213 52 155 11 15 133 219 25 10 154 109 91 111 84 209 45 29 140 218 2 72 157 160 208 188 136 89 161 42 46 172 169 215 79 23 179 166 27 119 214 130 17 195 87 113 67 99 36 189 150 112 90 132 86 141 128 50 53 41 5 175 73 149 98 107 156 163 95 177 134 181 216 108 51 210 12 114 80 121 178 75 77 191 193 115 184 33 185 88 28 78 116 190 131 194 152 81 153 120 144 68 56 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.29 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.53 16 0.05 17 -0.15 18 -0.15 19 0.81 2 -0.28 20 0.43 21 -0.01 22 0.48 23 -0.2 24 -0.2 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.28 30 0.15 31 0.15 34 0.15 4 -0.43 5 -0.57 6 -0.34 7 -0.34 8 0.05 9 0.43 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 3 acceptor 1 5 acceptor 5 2 6 7 9 15 rings 5 3 16 17 18 21 rings 6 8 10 11 12 13 14 rings 24 0 0 0 0 0 0 0 1 1