107609 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 8 8 8 7 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 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 10 11 11 12 12 12 13 13 13 9 11 8 9 5 8 19 6 9 14 7 15 16 8 17 18 11 12 20 21 22 23 13 24 25 26 27 28 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 4 6 9 14 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 0.9288 -4.4179 -0.4236 -2.5603 -1.3504 -1.6295 -2.6554 -3.3591 -0.2551 3.2998 2.069 4.5604 5.7934 -1.1508 -2.0884 -0.7458 -3.3588 -2.1685 -2.7945 3.1444 3.4141 2.1966 1.9092 4.7002 4.4539 5.9469 5.7 6.6843 -0.1185 0.4705 1.613 0.5054 -0.246 -1.5559 -1.1914 0.0111 0.5418 -0.3321 0.5279 0.3077 -0.5332 -0.3597 -2.2625 -2.0396 -2.0071 -0.8973 1.3357 -1.3266 -0.4939 1.5131 0.6531 1.3069 0.4317 -0.6468 -1.5308 -0.0574 0.444 -0.6632 -0.27 0.7618 0.9412 0.229 -0.8437 -0.2638 0.2968 0.1195 -0.1305 -0.4553 -0.1659 2.0104 0.9322 -0.1979 -1.0267 -1.7788 1.2972 -0.3173 1.1987 0.3332 -1.2078 -0.0264 -1.5391 0.912 -0.6069 -0.5876 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001A45900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 15.4192 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 17603866710784051256 11315181 36 17918277567353575634 11401426 45 18407757049731326616 12815109 37 18411980261056126702 12932764 1 14129331961710554760 13214271 11 9079122154874150179 14123238 8 10807933765360199062 14577589 140 17988644124876187631 14911166 2 18408599271206137653 14943859 89 13406790034337312736 14993402 34 18410287021623267613 15048467 5 15285352895523397613 17834072 33 17703788176133572084 17834072 8 18334006186216932989 17834076 25 18410012126140835028 17870717 6 18059588987340040526 18186145 218 16515680104419435124 187816 3 18040715865853973537 200 152 17346877849391834190 20211469 26 17489870448906786128 20279233 1 17346888848982525038 20645476 183 17894627088898393243 20645477 56 13479132406350639530 20871999 31 18041840735021795867 21119208 17 18114181938908986916 22485316 2 18273494581183682646 23402539 116 18411413999176706620 23557571 272 18200600198826140100 23559900 14 17988914622111649336 4175511 318 18040996241250575847 42 15 11455899053010449588 449060 50 9799690398840677688 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 244.94 9.98 1.19 0.84 12.57 0.12 -0.03 1.12 2.05 -0.59 0.09 -0.39 0.05 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 484.058 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 147.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 105 102 18 185 13 217 218 97 160 120 118 15 82 5 42 24 28 133 53 132 112 83 20 196 108 131 189 106 86 69 84 107 173 8 103 213 11 123 157 43 204 145 3 146 85 100 208 125 158 38 212 48 155 128 33 201 46 17 95 52 79 153 68 12 172 209 22 165 191 101 124 66 167 94 96 183 143 88 113 65 136 139 216 31 90 77 169 14 192 80 19 50 4 60 87 39 141 61 190 170 129 30 205 177 21 117 140 178 91 75 187 63 127 200 176 154 26 36 72 134 25 29 6 45 71 130 194 56 186 55 98 54 110 92 137 162 27 23 184 74 203 70 202 159 59 34 40 188 150 180 142 109 32 10 174 148 111 47 210 16 44 37 114 64 104 49 7 119 179 164 76 2 175 93 147 211 149 9 67 193 152 51 126 116 135 78 115 198 57 215 182 81 207 166 195 156 121 122 99 144 138 181 163 171 35 62 41 206 73 89 58 151 161 219 168 199 197 214 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 10 1 -0.43 11 0.28 19 0.37 2 -0.57 3 -0.57 4 -0.73 5 0.36 7 0.06 8 0.57 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 5 4 5 6 7 8 rings 13 1 1 0 0 0 0 0 1 3