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-1.0227 -2.1153 2.1159 0.6108 -0.5927 0.865 0.6852 1.4652 -2.0571 -2.5048 -1.4744 -0.7049 1.8075 0.153 1.3396 -2.7592 -1.1983 -1.9642 -0.9763 1.2758 -0.2385 2.4023 1.4972 2.8141 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F7856B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 73.9474 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.68 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 13973969792501796467 10835480 77 18337665309892022053 11093857 5 17823157704118143219 11421498 54 17418097576740729138 11719270 70 18409446977164398562 12166972 35 12540699210658567519 12422481 6 18260546753123615746 12596602 18 17418376917841470339 12730499 353 18341897376589741939 12788726 201 16487258721311025115 13073987 5 18271249310190162681 13583140 156 18272368698847157797 13631057 29 17701522138751598103 13782708 43 13624066692203983000 14461889 52 18334298686812672283 14863182 85 18409452466533374038 14910302 57 17749673966368341367 15183329 4 14764350452862743537 15849732 13 18186799202146981828 17349148 13 13551191070099252877 17913733 40 18343587356306174811 18222031 100 11025788804164107580 1979834 28 18408325475436014261 20197701 30 18342165696656585910 21033648 29 18198887284195571432 21521721 280 18202279243085981648 21623969 137 18412549816648429675 21781051 124 18262535770370432006 221357 26 9799692601752952467 22149856 69 18267045937366178633 22224240 67 18341602750565595840 22956985 138 17680979696590297066 23522609 53 16154289199244528093 23559900 14 18116441349647788391 239999 70 18336553720146127959 3178227 256 18341895220822316456 32027 91 17827067412752628843 3411729 13 18340764862454440542 38695281 34 18131345315144796878 4073 2 18334298643831038881 4340502 62 18411700980317295431 465052 167 17675919889996616664 59755656 215 18337952294593874604 9962374 69 11098153170974424361 9995097 60 18335138670482563855 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 537.8 17.42 3.09 1.59 23.86 3.35 -0.05 -8.28 5.71 -1.66 -0.51 -0.17 0.22 2.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1128.206 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 307.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 98 129 197 162 111 106 154 57 40 30 175 84 58 79 189 28 75 104 122 155 53 92 148 146 200 163 179 180 170 165 16 107 74 88 140 102 76 161 26 159 114 145 178 12 183 132 153 188 134 131 43 63 193 196 133 27 49 36 65 23 166 191 68 73 118 87 135 152 125 41 38 69 86 25 46 144 157 72 64 120 96 78 115 171 13 130 177 60 192 186 138 24 91 67 50 83 190 62 168 137 173 149 112 70 71 150 119 121 52 81 126 4 181 117 123 139 110 61 116 167 169 176 160 187 113 56 174 2 85 136 158 127 89 19 7 66 182 100 82 10 101 29 151 195 5 185 199 20 124 15 142 59 141 9 42 45 48 90 108 37 147 51 198 8 22 3 17 103 34 21 172 32 109 11 31 94 39 128 80 33 156 44 95 97 194 6 18 93 143 105 99 55 14 35 164 77 47 184 54 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.08 15 0.28 16 0.17 17 0.27 18 -0.15 19 -0.15 2 -0.56 20 0.16 21 0.45 22 -0.15 23 -0.14 24 0.06 25 -0.15 26 -0.11 27 0.28 3 -0.34 4 -0.62 46 0.15 47 0.36 48 0.15 49 0.15 5 -0.9 52 0.15 53 0.15 54 0.15 6 0.28 7 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 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 5 donor 5 1 23 24 25 26 rings 5 6 9 10 12 13 rings 6 2 6 7 8 11 15 rings 6 4 16 18 19 20 22 rings 27 1 1 0 0 0 0 0 1 1