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-1.0189 0.7383 -0.2002 -0.1389 0.0501 0.1637 0.184 0.1307 2.0073 1.2646 -1.156 1.3103 -1.0824 0.1458 1.3023 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.01 02C0A5C300000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 68.4801 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17894909646064145146 10165383 225 18410290328816839294 11463208 3 8069767199923336752 12013929 94 18270680979096867967 12522641 33 17632581547797206502 12664476 115 18411695491782153221 13553643 46 18261109627155457693 14251764 46 18407758153105411535 14251920 17 18409165520765119717 14344974 52 17060330873098202115 14428016 86 18410292514512237166 14617042 71 18409732868074520845 15061470 23 18272649069421466920 155225 1 18413389835137242617 15706992 2 18040441000747431572 15890870 6 18411136952348337570 16087824 20 18408886266044570548 1754911 235 17846495950834543733 19302320 297 17967534601187530500 19315958 150 18335140865375207463 20501277 279 18333448738702478805 20721686 124 17989211447998510446 20812841 46 18113614561409273402 21792934 111 18201431520544249464 23399689 5 18259988193681988412 23524908 199 17775013367319112622 249057 3 16128372727194188614 306946 40 17241034437488472109 335352 9 18337952407291536126 5028188 123 17489863861513553663 54039377 194 9151175350881508291 59521099 67 12679172839033329554 9962374 69 8646481908413295467 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 574.87 46.57 2.42 0.78 92.6 1 0.07 -39.95 4.86 -0.98 0.02 0.76 -0.23 -1.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1212.487 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 322.1 Conformer RMSD 7 2010.07.01 1.2 Diverse Conformer ID List 6 2012.02.08 2 48 26 171 120 164 41 178 165 179 155 20 92 147 115 73 162 81 159 67 156 168 153 136 172 121 46 157 143 100 139 61 118 138 6 183 130 89 117 181 83 177 36 96 94 95 174 160 5 91 35 107 135 38 77 141 195 31 124 43 114 132 169 59 60 90 88 62 182 166 187 4 145 122 185 116 51 133 189 111 50 87 27 128 30 80 63 125 119 14 23 15 137 184 104 82 11 76 101 112 66 140 110 72 152 39 146 131 97 40 37 192 1 84 9 170 158 167 70 32 193 33 148 142 109 57 54 75 149 45 129 126 197 56 196 8 52 47 13 71 69 10 161 151 144 44 98 108 102 21 123 28 106 150 113 99 186 105 22 180 34 65 68 103 55 64 127 85 86 93 12 17 25 194 49 53 176 79 78 190 163 29 7 18 16 3 191 58 74 134 154 175 24 173 19 188 42 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.57 13 0.06 14 0.06 15 0.57 16 0.57 17 0.12 18 -0.02 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.3 24 0.17 25 0.05 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.44 30 -0.15 4 -0.55 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 0.59 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 6 -0.39 7 -0.42 8 -0.23 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 1 acceptor 1 2 acceptor 1 4 donor 1 6 donor 3 10 12 14 hydrophobe 3 9 11 13 hydrophobe 5 5 7 8 23 24 rings 6 17 18 19 20 21 22 rings 6 25 26 27 28 29 30 rings 30 0 0 0 0 0 0 0 1 6