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42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 5.8449 7.7379 -7.1112 -4.062 -1.4104 4.0844 2.4669 -3.1254 0.5819 -1.3139 -1.0967 -4.0093 -5.4664 -3.7917 -5.7501 -4.279 -1.7869 -0.0015 -0.2909 0.8072 -0.5469 1.9266 2.2111 2.7511 0.2032 0.751 -7.4403 -4.5058 -8.8968 4.9926 5.8795 5.033 6.8068 5.9601 6.847 -3.8026 -6.1524 -5.7243 -2.7289 -4.2765 -3.4718 -5.1114 -5.5621 -5.3492 -3.7408 -1.234 0.1592 -1.0469 2.7948 0.7588 1.4213 0.54 1.2778 -7.2708 -6.8106 -4.3052 -5.5824 -3.964 -1.5742 -9.0862 -9.5406 -9.1846 4.3558 7.4971 5.9933 -2.5715 -0.2966 -2.1068 3.6302 3.8364 -0.4927 1.5244 -1.0762 0.7245 -0.1833 -2.1864 -0.026 -0.4988 1.2381 -1.7356 2.5205 -1.1532 -0.2634 1.7924 -1.2885 2.8308 0.694 -1.3595 -0.432 -2.2261 3.4878 -3.2575 4.8443 -3.6014 -0.4445 -1.5034 0.6642 -1.4534 0.7139 -0.3449 0.1946 0.299 -0.7215 1.3737 1.13 -1.7621 -2.5718 -1.5149 2.447 2.6736 1.3665 2.2779 2.3911 -2.1882 -3.0622 2.7821 4.3013 3.9419 -3.0556 -4.1002 5.6608 4.8057 5.0398 4.4826 -3.7947 -2.7647 -4.485 1.502 -2.2776 1.5778 -1.0933 2.6009 -0.0195 1.5883 -1.226 -1.499 -2.416 1.0151 -1.3089 -0.1291 1.1873 0.5498 0.6528 1.4 -0.1941 0.7291 0.6771 -0.4575 -1.7867 0.0121 -0.6998 -1.6842 -0.35 -1.1493 0.8347 -0.2506 -0.7856 0.9966 -0.5581 -0.4803 -0.285 0.3653 0.7559 1.4063 1.6016 -0.5057 0.3441 1.6971 1.6373 2.3796 1.6762 0.111 -1.2514 0.5077 -0.2128 -2.1526 -2.6619 0.1673 0.0371 1.2485 0.2482 0.4527 -1.0972 -1.8492 -0.4787 1.6954 0.8046 0.0664 -0.5181 0.503 -0.8489 -1.1346 0.2213 0.908 2.0636 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0422FC6200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.0736 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.857 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10930396 42 18116689976862169880 11479125 193 16628805523149884648 11607047 403 17769649029553147009 12422481 6 18116165376265701152 12838862 33 18117274753966840125 12838863 1 18187918517146695395 13140716 1 18042135417523880710 13782708 43 18058742303463397854 14068700 675 18411138078531654237 14705955 166 18341041918690896520 15131766 46 16844428601463692976 15320295 40 18187634856400499831 18608769 82 18266184916592730700 20028762 73 18408046199567507270 20567600 234 17775286114315427178 21130935 74 18270117903787476602 23569914 2 17053534641498932720 23569917 315 18333736831291168859 24771293 8 18412268366987907080 24893992 56 17603592946244282819 249057 25 18260841405376047245 392239 28 18339086965014534888 397830 11 17846499214476834532 4112364 45 16414910989163039568 4149490 64 18119250817159554467 474113 269 16878486974323805874 6004065 56 18337954609608043031 6086070 43 17603852399974529989 6371009 1 18261397771292205581 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 656.47 20.57 4.72 1.75 5.42 4.91 0.07 -18.66 -6.01 10.63 -0.1 -2 0.67 -2.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1373.652 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 372.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 2 118 41 154 128 68 92 131 196 214 9 156 173 229 62 228 17 81 185 223 169 208 150 103 167 220 174 236 5 149 211 205 160 235 170 206 227 135 238 64 178 187 240 197 82 210 190 138 226 241 54 55 100 37 134 184 180 27 56 200 106 52 234 61 218 11 194 224 132 39 164 45 144 152 179 72 8 121 195 129 192 98 139 217 130 74 219 102 16 203 159 157 181 83 183 193 107 166 89 201 120 163 1 176 188 191 13 104 126 109 133 19 231 239 6 136 119 142 141 199 225 171 127 33 112 151 73 110 204 70 212 65 67 76 221 202 143 147 10 44 175 168 108 114 99 161 222 177 59 26 232 186 42 95 23 207 40 69 93 209 137 146 35 28 60 158 101 198 84 77 230 22 51 124 145 111 66 97 153 49 43 122 115 172 38 53 46 155 215 47 237 80 94 116 78 3 165 21 75 90 117 57 71 58 14 29 79 25 63 91 123 162 34 216 50 88 85 182 36 105 213 4 87 96 48 32 24 148 20 31 18 86 233 30 140 113 15 125 189 7 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.19 10 -0.62 11 -0.62 12 0.37 15 0.28 16 0.28 17 0.72 18 0.43 19 0.3 2 -0.19 20 0.03 21 0.28 22 0.62 23 -0.18 24 0.09 25 0.16 27 0.28 28 0.28 3 -0.56 30 0.08 31 0.19 32 -0.15 33 -0.15 34 -0.15 35 0.19 4 -0.56 41 0.4 49 0.15 5 -0.68 50 0.15 59 0.4 6 -0.16 63 0.15 64 0.15 65 0.15 7 -0.57 8 -0.87 9 -0.48 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 4 8 10 11 17 cation 6 10 11 17 18 20 25 rings 6 30 31 32 33 34 35 rings 6 9 18 20 22 23 24 rings 35 2 0 2 0 0 0 0 1 5