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59 60 61 62 63 -1.4001 3.6314 -4.7069 -5.9373 4.4928 2.2762 -0.7347 3.3641 3.2863 2.0762 5.7288 4.2449 6.0026 5.3806 1.726 1.2434 2.537 0.543 0.0604 1.2977 -0.2899 0.1838 -0.0125 -1.6157 -2.7305 -3.1899 -3.3482 -4.2669 -4.8847 -4.4253 -4.0207 -6.5117 3.4959 4.2102 3.0708 5.8059 6.5727 4.1068 3.3687 1.3413 5.37 7.0378 5.8905 6.2783 5.0758 5.6436 2.3663 1.4749 0.2697 -0.588 1.5807 0.9505 -1.2118 0.5724 -2.6805 -3.0221 -4.8522 -4.1263 -2.9739 -4.5014 -5.7971 -6.946 -7.3353 -2.5464 -3.0261 0.5066 1.67 1.4249 -1.3413 -2.1229 0.4967 -0.3171 1.2347 0.7075 2.4697 -0.3827 3.4782 1.4794 1.6674 -2.6285 2.1568 2.3446 -3.5013 2.5893 -3.0047 -3.3514 -1.8133 -0.915 -0.631 -0.3312 0.2371 0.8207 0.5365 -0.1309 2.2236 -0.2086 -0.8582 0.2691 0.3326 1.3987 2.0904 3.0689 -1.1065 -1.2636 -0.7275 -0.0136 3.0831 4.3585 3.8245 1.1489 1.5179 2.3467 2.683 -4.5185 -3.5555 3.1151 -4.0158 -1.1117 -0.4881 0.9582 -1.2203 0.1867 0.1978 2.856 1.4476 2.8728 -2.1126 0.258 2.3377 0.1335 -0.0769 1.1046 0.3491 -0.1351 1.166 -0.4574 0.2338 0.9159 -0.7883 0.947 -1.7854 0.5746 0.6492 -2.081 0.2788 0.697 -1.049 -0.1863 -1.5067 -0.5761 -0.3892 0.8969 -1.4952 1.0769 -0.0291 -1.3151 3.4135 -1.0489 -0.9661 1.3817 2.0629 1.2601 0.1197 1.9338 0.6539 1.4253 -0.6609 -0.6837 -1.814 1.4328 1.5245 -0.0586 -2.5989 1.623 -3.1148 1.0818 0.4015 1.7359 -1.2792 -2.1269 1.7255 -2.5189 -2.2186 3.3712 3.47 4.341 -1.5867 -1.6884 -0.7335 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02BA15DA00000006 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 96.3971 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.676 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11513181 2 17988076669265067030 12156800 1 12328516706592458590 12422481 6 18043505323149518200 12596602 18 17988640852269415337 12788726 201 17560803182525966169 13782708 43 11747751233682040120 14765038 42 18269847565291413760 14790565 3 18191866932364095764 14840074 17 18335424569012020836 15420108 30 18343291557756080647 16112460 7 18341612680857447768 19311894 1 18200878503631611694 20511986 3 17988348360427511341 20721686 56 18188772743028399995 21585483 110 18337947900890037461 22122407 14 18194688064605059185 3459 110 18114757031067972131 474 4 18200027331703840591 5265222 85 18262528103764236148 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 629.84 13.01 4.37 2.09 2.47 2.2 0.82 -9.42 2.55 -2.87 -0.67 2.48 -0.05 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1315.896 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 360.9 Conformer RMSD 7 2010.05.05 1.4 Diverse Conformer ID List 6 2012.02.08 6 168 175 142 166 87 69 197 152 40 39 31 37 194 12 157 150 206 54 133 116 135 78 225 68 3 162 161 159 156 128 32 90 114 49 88 93 46 107 112 119 176 222 123 102 184 180 95 147 62 154 129 203 74 38 85 207 215 109 153 103 122 160 57 8 76 79 204 200 34 97 16 177 55 17 210 192 193 127 167 36 146 21 174 171 216 63 47 163 187 72 77 19 179 183 64 172 5 42 208 106 30 182 188 83 4 23 195 191 99 70 113 25 28 51 58 82 221 198 125 165 24 45 92 218 11 44 29 101 186 141 151 94 108 217 130 14 148 18 86 60 13 223 20 189 173 35 164 65 98 15 144 117 205 1 170 136 52 56 50 209 7 75 190 149 2 80 33 219 9 26 100 66 48 211 212 185 139 213 41 145 53 118 91 61 132 84 96 120 126 73 201 59 169 178 138 224 199 143 158 214 131 137 220 27 121 181 140 155 89 111 67 115 71 202 43 104 81 22 124 196 110 134 10 105 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.08 10 -0.14 11 0.27 12 0.27 15 -0.15 16 -0.15 17 0.57 18 -0.15 19 -0.15 2 -0.57 20 0.24 21 -0.15 22 0.05 23 -0.11 24 0.33 25 0.05 26 -0.15 27 -0.15 28 0.08 29 0.08 3 -0.36 30 -0.15 31 0.28 32 0.28 4 -0.36 40 0.37 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.73 7 -0.57 8 0.41 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 5 1 7 22 23 24 rings 6 10 15 16 18 19 21 rings 6 25 26 27 28 29 30 rings 32 1 0 1 0 0 0 0 1 2