6408955 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 17 16 9 9 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 18 19 19 20 20 21 22 17 21 21 14 21 11 17 27 8 17 28 18 29 10 18 22 12 13 15 23 16 24 15 16 25 26 19 20 30 22 31 32 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 2 1 1 1 1 2 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 -6.482 -0.0509 7.2004 6.0684 5.0211 -0.1295 -2.0798 -2.7134 -4.4862 -5.3605 1.1665 1.6553 1.9732 3.7576 2.951 3.2687 -0.7371 -3.6148 -3.5836 -4.473 5.9922 -5.3436 1.038 1.6153 3.3265 3.851 -0.7106 -2.6381 -2.7386 -2.8926 -4.4745 5.8266 -2.6032 3.1628 -0.6413 -1.0922 -1.1342 0.9218 2.1991 1.3583 -0.1954 -1.1206 0.4051 -0.243 0.5364 -0.6285 -0.7597 0.0195 2.0295 0.4068 0.1086 -0.8328 -0.4739 -1.4229 -0.3516 0.968 -1.2635 0.1062 0.5347 2.9656 1.6168 0.5682 -1.0922 0.6021 -0.9658 -1.2488 0.2052 -1.5961 0.4113 0.3964 0.0951 0.9688 1.3222 0.8433 0.4003 1.5345 -0.7302 0.408 1.5384 -0.7262 -0.2209 0.4747 -0.8792 -1.3665 -0.392 -0.4723 2.4228 -1.6572 2.4249 -1.6388 1.1377 -0.2648 1.9461 -1.5777 -2.4199 -0.5165 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0061CAFB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.1845 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 47.279 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18200588215418764159 10291535 26 12829495809502646653 11069576 57 17024288765501478330 11089746 13 8286191730742379954 12553582 1 18186799175965721641 12592606 108 18340201999624555959 12633257 1 15410608246526213015 12895836 83 12973876019147301547 13583140 156 16056592110980796945 13782708 43 18200031725676748838 14123256 34 18338517542956594963 14251764 30 18131352998825217782 14556957 393 17458638778064999412 14576447 43 18113896048626787898 14767858 380 17894642456834119292 14931854 50 17749379369866082315 14950920 106 15482384352697805635 15183329 4 13840257074940277224 15188451 53 17417805202076205911 15238133 3 9727345870759485050 15537594 2 18335985272840120867 15880784 105 18060138773366243401 17780758 139 17346883343172048795 1813 80 18412268350187976357 18222031 100 18335692862618075009 18335252 98 17775850121411227558 193927 3 18341898523889186059 19784866 240 18341046424190060959 200 152 17603587391696670664 21054139 6 18187081737542920562 21315759 148 17274826809880175366 21344244 246 17970633115238834060 21756936 100 8502370040706173853 23402539 116 18114467760266416256 23559900 14 17313953046670886513 23622692 118 18410009957757954845 270888 7 7997428126270241591 2838139 119 12324243879467916142 3004659 81 18114736118697484359 351380 3 18411698811886474287 59682541 52 14707747546956742347 7495541 125 18060132125231908416 7970288 3 18412542150185138575 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 413.15 16.5 2.41 1.41 4.97 1.76 0.05 -14.34 -3.86 -2.17 -0.79 -0.12 -0.2 -1.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 850.045 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 240 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 51 207 74 84 64 152 217 208 9 185 156 172 135 119 214 202 190 89 114 147 197 163 93 160 151 111 189 80 46 50 209 153 175 41 176 31 54 188 228 76 182 141 88 183 144 198 210 203 145 116 177 204 218 187 68 78 200 215 184 136 125 166 129 222 186 158 140 212 149 59 162 82 32 227 28 192 70 102 130 225 77 206 191 178 126 66 216 131 155 91 87 199 7 38 165 122 213 13 20 193 86 40 123 157 49 170 180 72 137 43 53 42 30 47 128 101 57 134 223 106 14 10 94 220 115 181 196 75 112 150 65 33 205 133 44 120 142 201 62 69 45 105 56 226 194 12 24 97 219 211 21 16 71 52 58 138 95 4 39 229 148 83 29 110 63 195 22 132 35 104 164 167 224 5 113 25 26 161 81 159 221 174 73 169 3 34 124 36 107 55 146 154 15 18 127 168 100 85 103 143 98 61 117 79 96 11 37 67 92 179 99 27 118 23 60 121 90 2 171 19 17 8 109 6 108 48 173 139 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.18 10 -0.31 11 0.12 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 0.5 18 0.41 19 -0.15 2 -0.38 20 -0.15 21 0.96 22 0.49 23 0.15 24 0.15 25 0.15 26 0.15 27 0.37 28 0.37 29 0.4 3 -0.34 30 0.15 31 0.15 4 -0.34 5 -0.36 6 -0.55 7 -0.41 8 -0.52 9 -0.31 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 9 1 10 acceptor 1 2 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 3 8 9 18 cation 6 11 12 13 14 15 16 rings 6 9 10 18 19 20 22 rings 22 0 0 0 0 0 0 0 1 8