62276 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 44 45 46 17 9 9 9 8 8 8 8 8 8 8 7 6 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 10 -1 12 1 1 2 3 4 5 5 6 6 7 7 8 9 10 11 12 13 13 13 14 14 14 15 15 16 17 18 18 20 20 21 22 22 22 23 23 23 24 25 25 27 28 30 30 30 31 31 31 24 29 29 29 14 19 15 20 26 30 19 26 12 12 16 16 17 19 23 26 32 17 18 21 33 21 34 24 25 35 27 28 29 36 37 38 27 28 39 40 41 31 42 43 44 45 46 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 14 5 23 26 32 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 42 43 44 45 46 2.3891 5.0387 6.1976 4.8301 -1.8726 0.7596 -1.1631 -3.5975 0.2 -4.6444 -5.3468 -4.4305 -2.2373 -2.1819 -0.5063 -3.1018 -0.9397 -1.3708 -2.6616 1.7915 -2.6685 3.8551 -3.1758 2.6197 1.9953 -0.9008 3.6515 3.0273 4.9577 -0.029 -0.4849 -2.5876 -0.2842 -1.0386 -3.3307 -4.0841 -3.4618 -2.7518 1.3664 4.3002 3.1716 0.6993 0.4334 0.3592 -1.2277 -0.9658 2.2179 -0.6262 0.0843 -1.5881 -1.1674 3.1885 -4.6509 -0.5293 -2.8696 1.1801 1.8358 1.6653 1.1252 -2.5354 2.8097 2.0347 1.5127 3.7192 -0.2636 2.3179 3.3317 0.5676 -2.9689 1.7974 1.9635 -3.3407 0.9221 1.0884 -0.3687 -5.5237 -6.9293 -2.6893 0.8001 4.7306 4.0517 -2.3584 -4.0188 -2.8451 2.3679 0.5124 0.8258 -5.1867 -5.5073 -7.6246 -7.2734 -6.9584 2.9845 -2.0476 -0.3575 -0.1086 -0.0815 0.6407 0.3373 1.3031 -0.1991 -1.8399 0.134 -0.7042 0.2552 0.1352 0.3138 -0.3541 0.5891 -0.2959 0.5649 0.3331 -0.6301 -0.3454 -0.928 1.3273 -1.0007 0.0559 0.9883 -1.3401 -0.7085 0.325 0.6536 1.143 1.0841 -0.513 -1.1048 -0.8899 -0.8101 -1.9312 -1.7894 1.7593 -2.3844 1.0711 -0.6682 0.6526 -0.0737 1.637 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000F34400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.207 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.68 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10940486 97 18188217610516727940 11014199 57 17832990829435233578 11285246 1 17907823492243065311 11513181 2 17479729421294409174 12156800 1 15547625970542841893 12422481 6 18053968396317423491 12553582 1 17831863821331883145 13402501 40 18343025471261880724 13785724 45 17473564902000452275 14251757 5 18265351636781166998 14659021 117 18265606762075448824 14725015 67 18413102883523751015 15320294 125 17969204669730919298 15439362 3 17038375493881744500 15840311 113 12758261664545100629 15927050 60 18268709416717643365 16719943 64 18409449142329244502 17627616 140 17976825285384782318 17974551 9 17058673934407254577 20775438 99 17406515553835942703 20775530 9 18126857224902515330 21133410 230 17828524377191432123 21781051 124 18186527622711689161 23559900 14 18340763827721516608 3027735 51 18197782098631296617 3298306 158 18267860584523467653 3383291 50 18410570725714840235 340366 18 18113902688404375397 373842 8 17543909010477756858 3882209 13 17477449446827570710 45266715 3 18125971997429559356 463206 1 18343297046407604517 474144 1 17824249411457669058 508706 21 18339923817742834878 5265222 85 18336840710093221876 5309563 4 16969424599785163959 57307002 29 18261403281482111190 613672 6 17547834704674180135 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 571.95 9.62 7.85 1.52 7.95 15.47 -0.56 -0.61 2.68 -7.8 -1.07 1.4 -0.72 2.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1209.617 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 147 30 95 144 37 158 91 223 177 178 184 128 18 203 53 66 208 174 142 35 61 93 185 179 165 154 65 90 88 33 172 29 133 186 195 57 82 159 83 64 119 160 135 209 129 109 58 39 226 161 163 231 70 17 236 213 42 10 43 105 192 122 21 150 175 202 157 111 38 212 47 173 81 62 96 229 221 153 8 67 116 100 166 36 76 216 188 189 204 137 164 237 102 27 117 68 113 73 198 182 11 92 191 124 44 107 211 180 41 48 20 3 110 54 145 99 4 224 232 60 123 183 51 222 103 227 59 233 162 134 72 25 7 126 101 132 78 77 63 217 220 167 31 199 23 32 138 94 201 130 114 214 234 218 5 136 2 156 151 205 52 19 40 200 115 86 152 230 89 194 80 97 187 197 193 181 106 120 74 24 6 176 146 225 206 14 49 12 196 26 170 55 149 13 15 108 22 69 169 235 45 215 125 207 9 46 143 155 171 98 34 131 140 127 228 210 75 112 190 148 28 50 84 56 121 118 87 104 168 71 16 219 141 139 85 79 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 -0.18 10 -0.52 11 -0.52 12 0.91 13 0.09 14 0.34 15 0.08 16 0.13 17 -0.15 18 -0.15 19 0.63 2 -0.34 20 0.08 21 -0.15 22 -0.14 24 0.18 25 -0.15 26 0.66 27 -0.15 28 -0.15 29 1.16 3 -0.34 30 0.28 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 5 -0.43 6 -0.17 7 -0.43 8 -0.57 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 10 acceptor 1 10 anion 1 11 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 6 13 15 16 17 18 21 rings 6 20 22 24 25 27 28 rings 31 1 0 1 0 0 0 0 1 1