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-0.3008 1.4062 0.6526 -1.1296 -0.3287 -0.0441 -0.4436 0.5969 0.8966 -2.0065 -0.6477 0.6681 0.6 -0.0784 -1.3205 -2.1018 1.3175 -0.6819 -0.3973 -0.4554 -0.3943 1.9217 -0.9294 0.8436 -0.2799 2.5222 -2.1302 1.9249 2.1828 0.1477 1.3231 -2.6252 -0.8787 0.2838 1.9581 0.1268 -1.3902 -2.7845 -0.9318 -0.425 -1.0069 -0.8599 -1.122 -0.2024 2.8408 2.1816 1.5409 1.3374 -0.6372 2.278 3.3322 2.9055 -1.8742 -2.9325 -2.5269 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C3836700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 116.6913 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.851 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135926 11 17988926652916516303 11719270 70 18202847634414949839 11991303 11 18269273624690865911 12107183 9 18411978062196784706 12128747 34 17313660443269829784 12422481 6 18261672666268256013 13540713 5 18126555950422196982 13782708 43 18040726891388717131 13911987 19 18129958895934279089 14117953 113 18272091574635265542 15131766 46 17681281280514340556 15183329 4 18060146465642607561 15475509 8 14418139461371515882 15849732 13 18411133615512202370 16728300 4 18044642110793642506 19301679 30 18046054962272454634 19319366 153 17917994962616266111 20511986 3 18199742725801063752 21781055 127 17131014013440612642 21814621 53 17749393689022874985 21859007 373 17895468142479294589 22149856 69 17130453275454007947 22223350 30 17916011554749679954 23569917 315 17988933261911934183 249057 3 18341897424557049252 2838139 119 18334569166546511189 3178227 256 18411704266109818555 4144715 1 17677342726541221193 6058803 2 17909536596052888910 6086070 43 17274259590180805146 6371009 1 18130788940744081577 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 682.75 21.19 4.06 1.8 20.08 0.54 -0.04 2.27 -5.7 -7.04 1.99 1.72 -1.16 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1480.045 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 371.5 Conformer RMSD 7 2010.07.16 1 Diverse Conformer ID List 6 2012.02.08 1 126 135 172 138 124 94 140 157 71 28 134 152 137 22 42 70 78 117 105 194 192 113 120 27 112 162 156 186 180 4 131 84 55 190 40 142 168 17 76 169 110 109 100 145 115 7 51 50 161 122 74 65 178 66 83 45 132 127 86 175 12 62 92 77 108 96 119 147 32 93 44 49 177 167 63 128 89 26 20 179 54 174 106 149 171 5 16 144 166 82 118 170 68 148 111 88 72 23 53 59 13 39 33 184 15 187 185 125 64 188 150 189 143 114 14 21 38 153 52 60 98 81 116 25 133 182 195 129 19 173 107 176 130 41 11 34 24 165 85 31 154 67 164 58 29 97 2 95 163 102 121 30 91 191 123 3 6 10 136 36 47 104 73 80 151 146 103 139 43 57 87 75 160 18 48 101 90 56 69 46 37 99 183 181 8 193 141 79 9 159 155 35 61 158 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.57 10 0.36 11 0.63 12 0.18 13 0.09 14 0.12 15 -0.15 16 0.57 17 0.06 18 -0.15 19 -0.15 2 -0.57 20 0.12 21 0.57 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 3 -0.57 31 -0.14 32 -0.15 33 -0.15 34 0.14 35 0.14 38 0.15 4 -0.48 40 0.15 41 0.15 42 0.37 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 56 0.15 57 0.15 6 -0.55 7 -0.55 8 0.12 9 0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 17 29 30 hydrophobe 6 13 14 19 22 26 27 rings 6 20 25 28 31 32 33 rings 6 4 5 8 9 11 12 rings 6 8 12 15 18 23 24 rings 35 0 0 0 0 0 0 0 1 10