54730396 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 16 16 8 8 8 8 8 7 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 1 1 1 2 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 15 16 17 19 19 19 20 20 22 23 23 24 24 25 25 26 27 27 27 12 14 14 19 15 34 16 18 22 27 21 11 16 28 20 21 32 18 35 36 12 13 15 14 18 17 17 29 21 30 31 22 23 24 25 33 26 37 26 38 39 40 41 42 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 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 -1.3035 -0.4846 -2.269 -3.9207 -2.8153 2.9225 1.9917 -2.9158 2.2395 -0.791 -2.2862 -2.0933 -1.7879 -1.2239 -2.5125 -3.3583 -3.1228 -1.853 1.2173 2.8618 1.8532 3.1919 3.1463 3.8066 3.7612 4.0914 1.6543 -3.0484 -3.4683 1.2208 1.7939 2.0633 2.9215 -2.6112 0.0101 -0.7898 4.0672 3.9828 4.5699 1.4524 1.6796 0.8536 0.2372 3.1093 -2.6712 -2.3812 3.1729 -1.9583 2.7764 -0.5153 0.7226 2.458 0.0636 -0.6786 1.3878 1.6174 -2.0274 -1.8302 -2.5935 2.382 2.5847 -0.0944 2.051 -1.4186 0.438 -2.2107 -0.3541 -1.6785 -2.5892 0.0471 -3.6214 1.8574 3.4542 0.2618 1.4499 -3.5789 1.837 3.1449 -3.2431 0.0588 -2.2952 -2.6861 -3.5883 -2.002 2.1294 1.6838 2.2344 -2.2264 -1.2644 1.4595 -0.1894 -1.3155 0.9235 -2.0704 -0.2228 0.924 -0.1218 1.1147 1.0464 -1.2817 -0.0082 -1.1656 2.0579 -0.0507 0.7923 0.2371 -1.3082 -0.7327 -2.278 -1.9902 1.623 -2.1502 0.0187 2.8741 2.389 1.8132 -1.612 2.1592 -2.0132 -2.817 -0.5156 -3.2579 -2.7453 2.6931 1.1774 1.1648 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03431E9C00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.4539 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.893 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12156800 1 13489188342224930898 12539773 59 18048627869912554020 12553582 1 18341625780111730626 12788726 201 18269562637123658233 13947920 24 17028564998734967598 150020 26 13036703220789943589 15664445 248 17973151009793397717 16752209 62 17693096267087797328 17809404 112 17916003699692312422 18981168 100 11891339703514963792 20775530 9 18342464780461211790 21285901 2 17976790372001308709 21315764 21 16735216107539696963 238 59 18193271012822765858 35225 105 18125740992761158815 70251023 43 18272370905637948047 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 519.06 7.3 4.33 2.51 4.26 1.26 -0.17 -5.72 -3.66 -1.88 0.5 -0.31 -0.17 0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1098.066 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.1 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 3 4 168 86 154 16 131 1 81 151 199 42 186 75 162 147 107 144 185 130 23 43 52 203 159 187 94 96 62 211 153 15 46 161 45 2 133 78 49 207 118 132 137 129 184 214 149 191 209 152 116 34 110 41 7 155 68 120 126 165 192 47 59 31 204 48 146 32 89 97 156 135 24 55 108 79 40 65 19 29 127 136 36 14 30 11 84 37 21 179 178 82 143 95 124 195 92 210 90 148 169 134 145 183 128 189 50 58 85 93 164 61 139 83 109 20 33 140 213 141 198 8 125 173 88 123 170 56 98 180 121 102 114 69 157 91 18 119 142 73 190 181 163 64 6 44 160 13 99 9 25 171 197 101 212 28 54 208 72 74 66 150 63 71 22 5 175 115 106 12 104 67 176 60 17 27 201 38 166 172 200 87 53 177 174 196 182 76 113 111 80 77 103 10 138 193 194 205 39 122 188 26 167 51 202 57 105 206 117 112 100 158 35 70 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.08 10 -0.8 11 0.06 12 -0.01 13 -0.09 14 0.1 15 0.12 16 0.62 17 -0.14 18 0.72 19 0.29 2 -0.29 20 0.12 21 0.57 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.37 29 0.15 3 -0.53 32 0.37 33 0.15 34 0.45 35 0.37 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.57 6 -0.36 7 -0.57 8 -0.49 9 -0.55 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 11 1 10 donor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 11 12 13 14 rings 6 20 22 23 24 25 26 rings 6 8 11 12 15 16 17 rings 27 0 0 0 0 0 0 0 1 54