5411 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 18 18 18 19 19 19 10 17 17 6 8 26 9 18 19 6 7 20 21 22 23 11 24 25 13 14 10 27 28 29 30 31 32 33 15 16 17 15 34 16 35 36 37 38 39 40 41 42 43 1 1 2 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 2 1 1 1 1 2 1 1 1 1 1 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 2.6684 2.0965 -3.5615 6.3012 -6.0051 -4.7143 -7.2574 -2.2537 4.8792 4.057 -8.5234 0.4012 -1.1737 -1.9718 0.1423 -0.6558 1.7733 7.0927 6.7051 -6.0037 -6.0382 -4.7033 -4.7007 -7.2937 -7.2168 -3.7056 4.5815 4.6246 4.2535 4.2557 -8.5308 -9.4059 -8.609 -1.3583 -2.7639 0.9332 -0.4756 6.8155 6.9578 8.1588 6.3354 7.7973 6.3819 -0.0653 -2.2942 0.7635 0.5659 0.7101 -0.1045 -0.1691 0.3064 0.8682 -0.4103 0.6711 -0.6208 1.2084 -1.0713 0.7488 -1.5309 -1.1 1.7984 -0.2744 1.3862 1.3483 -0.7446 -0.7496 -0.8098 -0.828 1.7663 1.4838 1.455 -0.9801 -1.0413 1.2974 0.0244 1.3231 2.2797 -1.8153 1.4936 -2.602 2.4183 2.3918 1.5705 -1.2994 -0.372 0.1358 0.1074 0.168 -0.0856 0.1994 -0.083 -0.0863 -0.0366 -0.0369 0.134 0.1558 0.0321 0.0649 -0.0376 0.016 0.0128 0.0666 0.1189 0.2207 -0.9307 0.7818 -0.9754 0.8042 -0.973 -0.9251 0.8385 -0.1329 0.993 -0.7591 1.0719 -0.7158 0.9298 0.0618 -0.843 -0.0776 0.0175 0.0099 0.1066 1.0807 -0.6909 0.3311 -0.83 -0.9612 -1.8945 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000152300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.5585 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17822009830730702400 10354089 29 17458344148404962284 106641 1 17821731658858012625 10968037 39 18411980261546678655 11315181 36 18272934921940107929 11638347 137 16371000785485168264 13073987 5 16950835896056178601 13288520 33 9511466627884586410 13533116 47 18272366417734610410 13885169 127 9367356929209782683 14123256 10 18412544305957371493 14251752 14 13183026198159768203 14251764 18 18259701203629015883 14251764 46 18411418410102708104 15048467 5 18411135844225494265 15690457 1 11314310563972141905 17834076 25 18342175565853037741 20281389 69 18186515497654982876 21095086 128 16702301248347281351 21150785 3 17060621105407701821 21267235 1 18339080368018361122 221357 26 17704073984885493080 22224240 67 17967812764512067627 23035841 295 15052012364512514181 23402539 116 18342452690850830150 23521765 1 18342175566333111605 23559900 14 18201430445436108520 246663 6 12247679387937426533 28498 318 9871754585389764857 33532 11 9655582902445314996 335352 9 18410575114775563508 33684 2 18410855451538240201 34797466 226 17846503625714404396 3545911 37 18408886230808651534 4325135 7 18410293605813491925 4340502 62 16732983111314042595 4463277 17 18412262822775744109 5486654 2 18412826893156583971 5758199 1 18410857651199851531 59682541 35 18113903792853879393 8209 1 18413671309496735861 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 369.31 21.83 1.54 0.66 10.75 0.34 -0.05 -8.94 -1.24 -1.41 0.1 -0.32 0.01 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 732.995 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 221 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 119 112 158 193 124 132 206 170 122 101 82 217 35 86 85 167 189 185 123 224 140 169 210 83 207 74 209 165 142 143 73 229 69 17 150 18 216 164 199 107 37 186 192 121 92 191 71 41 28 146 130 213 24 114 32 190 220 171 162 211 187 103 221 155 67 12 152 62 178 84 182 181 113 135 219 177 110 57 139 173 6 208 48 166 163 96 89 43 126 93 144 226 22 38 81 50 161 108 40 55 39 34 156 102 70 205 174 109 120 100 63 131 223 197 184 148 77 198 203 15 88 25 98 56 136 172 79 99 129 31 153 145 115 201 13 222 16 128 47 195 116 5 76 159 196 44 53 176 157 218 30 54 94 228 175 4 14 97 45 95 133 80 160 180 212 225 134 72 20 141 183 33 64 19 21 61 46 23 111 58 10 51 3 104 68 202 230 27 66 36 52 87 149 179 200 204 9 154 137 168 188 227 194 151 75 7 65 118 11 8 138 147 29 60 106 26 105 125 42 78 127 117 215 59 2 90 49 214 91 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 21 1 -0.43 10 0.28 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.63 18 0.27 19 0.27 2 -0.57 26 0.4 3 -0.87 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.81 6 0.37 8 0.1 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 11 hydrophobe 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 6 8 12 13 14 15 16 rings 19 0 0 0 0 0 0 0 1 2