56810404 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 13 13 13 14 15 15 16 16 18 18 19 19 20 20 21 22 22 23 10 21 11 17 6 11 29 12 17 34 7 9 24 8 25 26 10 27 28 30 31 32 16 12 14 14 15 18 33 17 19 20 35 22 36 23 37 21 38 39 23 40 41 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 6 4 7 9 24 3 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 5.2241 0.6242 -2.4102 1.1294 -1.1191 2.4786 3.3576 3.4638 2.4517 4.0135 0.3172 -1.0032 -3.3674 -2.0492 -3.5111 3.5399 -2.3152 -4.4918 -4.7631 4.5222 5.5265 -5.7417 -5.8765 2.8983 2.9612 4.3649 2.4811 4.1193 0.7426 3.4627 1.8537 2.0112 -1.9662 -0.2801 2.6031 -4.4091 -4.8903 4.501 6.471 -6.6122 -6.8516 -0.4715 1.5176 -1.8939 1.1347 -0.4199 1.6535 0.9377 -0.5822 3.1565 -0.989 1.1112 0.5386 0.3857 0.9656 -0.5976 -1.8027 -1.0372 0.7987 -1.1596 -1.7838 -0.96 0.2367 -0.739 1.5017 1.123 1.3736 -1.0475 -0.9946 0.8679 3.5762 3.6763 3.3815 1.7264 -0.7184 -2.3414 1.5577 -1.9206 -2.3048 -0.6362 0.5605 -1.1725 0.1665 1.571 -1.998 -0.6729 -0.7857 -0.6699 -1.7089 -1.5142 -0.9314 -0.1703 0.4488 0.1887 0.6371 0.9053 -0.3562 0.8325 -1.1247 1.3594 -0.6228 1.8511 1.3979 1.0923 0.1045 0.3317 -2.7158 -1.6847 -1.6565 -2.2909 -1.5732 -0.9072 -0.1747 -1.9093 1.6739 -1.2733 0.832 2.1335 -1.3875 2.7973 1.81 1.6557 -0.0986 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0362DBA400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.5184 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.628 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10378564 45 16950272997183364365 11578080 2 18267840870793195936 12166972 35 17023466340158564146 12236239 1 18412830178816939544 12422481 6 18196945366008248901 12553582 1 18335985277351222998 12616971 3 18410579496137804527 12633257 1 18413672426172506719 12788726 201 18199767902440696424 12954195 1 14707481435030550359 13533116 47 18113623408123745249 13782708 43 16588029013146257307 14251757 17 15574988421760445106 14251764 30 17023193755594818539 14341114 328 17988912389176970306 14347332 77 18260829281074085285 14910302 57 16732984279708501675 15142383 8 18115021905405005749 15183329 4 18409454661520397813 15250474 111 18269833267392966247 17857418 61 18408041810152310019 1813 80 18335985277129618140 18681886 176 17488478519280271412 19784866 140 17022899034443413009 20369508 70 18259989284144355332 20511986 3 18272363226452538268 20567600 234 14261340375813471603 20567600 247 17894909654807320955 20626108 58 18412539921027851348 20645477 70 17240208729239922544 21033648 29 14979669940643517211 21315763 178 18410851045044524842 21421861 104 18413390956023785528 21859007 373 18128526081991444113 22061861 79 16805324392236721195 221357 26 15213298616773136102 23366157 5 17912637201152067193 23559900 14 16558487339031627708 25147074 1 18200869711643295669 3004659 81 18200888347443446676 339767 52 18343013380960629870 3411729 13 17344899927243718728 345986 75 18336257930222677264 351380 3 18408603630835618762 3680242 22 18410297964805065618 4098825 35 16226051059493720556 46194498 28 15719398343456488014 4990 188 15430038759819070724 5104073 3 18058739134103938099 5281201 14 16370447747962688630 59682541 52 17603855720200481639 6669772 16 16805881909636807904 67856867 119 18199749305110991680 9689198 14 16128082486753749656 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 445.76 13.78 2.19 1.71 3.91 1.11 0.2 -6.09 -2.9 -3.08 0.05 -0.19 -0.35 -2.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 961.416 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 156 69 127 36 14 111 174 47 98 53 125 52 170 207 87 153 120 148 18 172 34 16 199 71 102 29 185 140 130 227 19 50 39 124 27 217 41 30 175 91 201 26 109 100 237 61 229 48 159 85 70 226 117 171 86 197 40 73 116 32 77 163 84 62 83 60 210 221 176 189 222 195 115 119 105 164 160 220 181 186 144 135 132 79 31 126 204 128 2 66 179 198 92 107 208 113 6 75 190 74 202 76 96 12 203 112 110 184 137 142 216 224 118 80 235 150 72 3 169 22 180 167 228 81 232 78 43 17 108 94 97 65 166 82 37 67 25 24 35 149 56 57 55 20 11 68 129 225 215 188 193 218 192 44 196 93 168 54 42 9 45 162 141 33 200 182 138 21 38 101 8 151 5 103 147 183 230 13 99 238 177 214 158 90 121 206 15 145 146 187 59 231 114 122 219 88 133 152 7 63 233 46 131 143 106 23 4 89 161 173 136 234 178 51 213 154 123 139 28 194 205 64 95 191 165 236 223 104 211 212 10 58 49 155 157 209 134 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.28 10 -0.04 11 0.62 12 0.12 13 0.03 14 -0.18 15 0.09 16 -0.15 17 0.54 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.01 22 -0.15 23 -0.15 29 0.37 3 -0.57 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 5 -0.54 6 0.3 8 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 1 10 16 20 21 rings 6 13 15 18 19 22 23 rings 6 5 12 13 14 15 17 rings 23 1 0 1 0 0 0 0 1 4