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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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 -1.3868 0.265 -1.6306 3.9332 3.4749 1.8018 -3.4635 -4.8765 -4.9442 0.7877 -7.1891 3.8342 -7.7735 0.0028 0.0913 -1.279 -2.1775 0.4297 2.0379 2.7482 1.4637 -4.66 4.1279 -3.6438 -5.5227 1.6816 4.0688 3.9735 -6.8313 4.1115 3.9244 3.0975 -6.2373 3.9094 4.0606 3.9658 3.8243 0.5582 0.9032 -1.3165 -2.4831 0.2955 -0.2825 3.1074 1.6105 2.8307 2.4106 1.1221 -0.9469 1.9133 0.3871 4.7984 4.599 -2.8474 1.4671 4.187 0.8832 -0.1813 -6.5587 3.9241 4.0946 3.9256 3.7823 3.7575 -8.7181 -7.509 4.849 -1.0506 -2.448 -1.1029 4.8683 4.7135 0.8041 -0.3414 1.2467 -1.6455 4.8864 -0.6895 -4.2338 1.2856 -0.8668 -1.0557 -0.5994 -1.1217 0.5225 2.2485 0.1724 2.8283 -0.6245 0.0301 0.7906 0.3717 4.342 -0.7971 -2.2028 0.3155 -0.136 -2.8933 4.6628 -1.5942 -3.175 -0.8512 -2.2458 -4.414 -1.6426 -0.5281 0.496 -2.1637 0.6191 1.2434 2.4767 2.7556 0.7419 -0.8283 -2.7108 -0.8119 2.3166 2.6293 -0.4678 0.9995 1.2391 4.8535 0.9481 5.901 4.7033 -2.3846 -2.9937 -0.3175 -2.8017 -4.9767 -5.4063 1.2232 2.0367 5.0614 1.569 -0.5518 -2.025 0.4094 -1.806 1.2728 0.5003 1.1717 -0.9163 -1.2229 -0.9693 -0.5968 0.2488 1.2171 -0.2919 -0.7518 0.3646 1.6709 1.2164 2.195 -0.0792 -0.094 1.5516 1.2501 0.3349 -0.1977 0.2921 0.3155 -0.1343 -0.9407 -0.8972 -0.6419 -1.3036 1.3526 -2.1355 -2.1372 0.7603 1.7539 -0.7974 -0.7941 0.211 2.7578 1.2547 1.2252 2.0917 3.1304 2.4863 -0.1767 -2.6522 -0.941 -0.1298 2.2643 1.3552 1.8278 0.7471 -0.9831 -1.255 -0.9645 -1.9735 2.4186 -3.0819 -3.0679 -1.2801 1.1834 -0.1058 0.8717 0.116 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436ABE200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 75.7073 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 117.496 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10079526 769 18339376192043192072 10673678 19 18195244657696139720 10675989 125 18410577331274496632 10721379 63 18341058501121496180 10763959 59 18409162178579599305 11513181 2 18341053037912663725 12166972 35 18343301436286115969 12633046 712 18042428879401179747 12788726 201 17901969456240261842 14117953 113 18339648932258962124 14347332 77 18059287661610069563 15082195 135 18340771545507890619 15183329 4 17917993833129589531 15439362 3 18337675320790876049 15448158 6 16126984967432072094 15664445 248 18410018745545365840 17899979 129 18263369259960556612 1813 80 18340767044455861714 21033648 29 16009568275599918325 23559900 14 18130776855608034779 3004659 81 17632577136797058459 3103668 31 17829324683975009957 38695281 34 17977666734514397432 5081480 168 18411417302128312124 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 692.25 15.3 6.12 1.88 33.93 8.24 0.18 -5.42 2.63 -12.23 1.99 -1.57 -0.17 -1.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1502.64 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 375.2 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 218 78 154 46 178 194 23 216 168 201 167 228 96 165 148 164 27 220 242 59 149 77 124 225 41 115 159 87 153 180 72 118 12 227 140 91 67 30 207 200 243 182 175 134 84 42 76 217 186 28 214 31 235 52 196 213 179 113 33 7 184 169 39 123 176 85 47 189 144 29 82 156 95 173 126 54 136 223 206 104 166 155 32 10 18 71 99 185 94 203 112 83 81 183 192 26 108 211 117 240 132 106 241 232 244 34 35 239 69 98 162 139 127 53 233 161 120 208 190 198 215 205 89 102 9 80 101 19 121 56 49 160 66 86 177 157 204 50 197 14 224 62 55 51 48 68 238 17 181 221 231 43 130 21 142 122 65 135 73 171 114 11 70 141 187 75 22 236 61 100 191 97 15 107 210 188 38 63 150 163 60 219 92 58 145 174 3 20 36 234 158 222 152 119 151 202 237 103 90 226 88 93 79 44 125 109 45 212 2 170 8 199 146 116 57 37 195 129 209 40 138 111 133 110 105 143 131 25 193 13 147 64 137 4 16 24 128 74 5 230 229 6 172 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 50 1 -0.56 10 -0.99 11 -0.62 12 0.03 13 -0.9 14 0.28 15 0.28 16 0.28 17 0.54 18 0.27 19 0.27 2 -0.68 20 0.27 22 0.11 23 0.14 24 0.04 25 0.23 26 0.33 27 -0.14 29 0.41 3 -0.68 30 -0.15 31 -0.15 32 0.66 33 0.47 34 -0.15 35 -0.15 36 -0.15 37 -0.3 4 -0.65 48 0.4 49 0.4 5 -0.57 54 0.15 56 0.15 57 0.36 58 0.36 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.27 64 0.15 65 0.4 66 0.4 67 0.5 7 0.05 8 -0.57 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 23 1 1 acceptor 1 10 cation 1 10 donor 1 12 cation 1 12 donor 1 13 cation 1 13 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 cation 3 4 5 32 anion 3 7 8 24 cation 3 7 9 22 cation 3 9 11 33 cation 5 1 14 15 16 17 rings 5 12 28 31 34 37 rings 5 7 8 22 24 25 rings 6 27 28 30 31 35 36 rings 6 9 11 22 25 29 33 rings 37 5 5 0 0 0 0 0 1 3