11435581 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 8 8 8 8 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 11 12 12 12 13 14 14 14 5 10 10 11 13 6 7 8 15 16 17 18 19 20 21 22 23 10 11 24 25 12 13 26 27 14 28 29 30 1 1 2 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 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 2.1578 1.1493 -1.5379 -4.1504 3.4446 3.5421 4.4953 3.5936 -0.1795 1.0878 -1.4902 -2.7432 -4.0657 -5.3035 3.1597 4.5867 3.003 4.3958 4.361 5.5131 3.0385 4.6434 3.2611 -0.1702 -0.1698 -2.7312 -2.6991 -6.1912 -5.2686 -5.3646 0.8031 -1.2692 -1.2235 -1.1033 0.1773 -0.6587 1.2853 -0.7022 0.7702 -0.0485 0.004 0.8602 0.1232 0.9823 -0.1028 -0.9211 -1.6086 1.9165 1.9461 0.8826 -1.6428 -0.9837 -0.1705 1.3716 1.4266 1.4689 1.5131 0.3479 1.6393 1.5744 0.025 -0.0029 -0.0175 0.0174 -0.0119 -1.2873 -0.014 1.2287 0.0512 0.0253 0.0263 0.027 -0.0158 -0.0516 -2.1513 -1.4932 -1.2505 0.8765 -0.8781 -0.0409 1.1885 1.3742 2.1278 0.9667 -0.8259 0.9373 -0.8511 -0.1258 -0.9242 0.8647 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AE7E3D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.4097 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.478 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18259984877001273473 11401426 45 18411696591314373325 14123238 8 18409728482385111405 15375358 24 18343585139992117679 17834072 33 17774999137232526277 17834076 25 18131632287626567049 18186145 218 18333729113244077332 190213 19 17846780702243534009 200 152 17561361782114904405 20279233 1 18202008737365904798 20281389 69 17822007550662757285 20645477 70 17560809784127803990 212847 35 18410852148977733520 22485316 2 18259701207428039513 23402539 116 18341323453284919541 23402655 69 18202282489764583485 23559900 14 18272937107213350158 300161 21 18040990748324916545 4047638 21 18334016090385117384 42 15 17822005389470585882 42788 4 18410573989752561921 4990 188 18130794433938343534 5104073 3 18408603673479051697 522135 26 17603586301106936146 5374978 207 18259697883218642408 77779 3 18412546509249103629 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 264.64 10.81 1.24 0.84 6.47 0.04 -0.02 -1.84 -0.14 -0.11 0 -0.88 0.15 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 512.584 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 159.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 190 55 178 68 14 213 48 138 141 224 104 127 111 82 157 197 140 10 24 187 230 95 26 3 221 62 128 199 89 19 137 215 80 65 227 217 232 120 201 73 212 71 69 169 216 156 98 174 208 145 214 47 200 23 92 206 9 180 165 168 32 91 117 12 223 56 49 90 136 184 58 186 15 205 159 126 115 185 84 54 231 134 183 143 114 135 107 63 198 196 8 116 88 83 210 175 60 99 103 18 81 93 225 66 27 194 64 5 219 96 218 220 153 124 167 151 2 21 59 77 188 85 109 164 203 46 155 123 226 181 162 28 29 34 207 211 131 173 94 192 16 112 132 146 149 166 17 33 43 30 78 160 67 130 31 139 150 144 75 70 6 182 7 152 102 222 172 50 189 118 100 177 158 193 51 161 119 171 228 179 87 176 4 86 37 106 25 195 170 40 142 110 72 148 74 22 122 61 44 36 202 163 76 147 20 52 113 191 97 154 38 39 125 79 105 129 133 108 11 13 209 42 204 229 57 121 41 35 101 45 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.43 10 0.66 11 0.45 12 0.12 13 0.45 14 0.06 2 -0.57 3 -0.57 4 -0.57 5 0.28 9 0.12 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 6 1 12 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 9 anion 4 5 6 7 8 hydrophobe 14 0 0 0 0 0 0 0 1 13