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2.7851 2.2985 3.7317 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0406FC7400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 112.3942 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11443803 9 18060414691362128221 11475781 23 17203611467429828644 11497681 19 11169918268837635432 1200032 147 17630345051800907001 13726171 33 17971495115602155692 14394314 77 18342170029862188048 15274700 242 18262509308427802553 15361156 5 18200036277835719756 15392192 29 18187363226037600762 16112460 7 18335975372708512162 21223535 225 18059849558600307161 21458453 9 13912326776142924577 21756936 100 18343015602097038467 23522609 53 18264225740837833428 23523788 1 16298966234252576675 3383291 50 18130221683297554943 3411729 13 18196100945910914089 3552219 110 10737577081266417287 4073 2 18263915717845742432 6691757 9 18188196689403928994 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 814.95 22.38 5.19 3.12 26.73 2.43 1.42 -19.28 -9.44 -7.72 -2.31 -1.4 0.49 -4.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1724.821 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 453.4 Conformer RMSD 7 2012.05.21 1.6 Diverse Conformer ID List 6 2012.05.21 1 202 29 207 40 169 208 177 35 56 206 165 124 172 133 15 226 68 205 180 221 8 163 137 116 106 24 171 167 10 120 74 100 160 214 144 136 156 187 60 170 69 99 219 185 151 44 189 21 204 142 193 152 107 203 173 123 20 55 155 174 223 201 19 197 47 130 14 168 209 122 91 18 7 184 61 72 145 63 36 154 161 38 181 27 196 104 225 129 216 178 62 139 194 153 16 112 215 88 121 93 199 147 5 71 73 33 98 210 126 110 220 45 57 211 138 9 113 70 52 31 97 59 143 101 150 67 96 28 125 166 222 148 83 132 175 53 48 190 22 34 146 4 164 127 192 84 115 224 39 162 64 135 117 2 191 186 109 114 13 108 54 200 17 26 89 75 95 119 182 66 58 43 188 76 23 128 30 80 65 6 51 195 159 42 11 140 141 94 111 103 134 102 86 149 41 157 50 158 118 212 49 79 12 25 131 218 105 78 81 90 37 85 3 92 77 213 32 176 198 46 179 87 183 82 217 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 51 1 -0.18 12 0.27 13 0.27 14 0.27 15 0.3 18 -0.14 19 0.42 2 -0.18 20 0.3 21 0.28 22 -0.15 23 -0.15 24 -0.14 25 0.57 26 0.54 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 -0.15 31 0.06 32 -0.15 33 0.09 34 0.18 35 -0.15 36 0.18 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 5 -0.57 58 0.37 6 -0.81 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.73 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.66 9 0.44 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 6 18 22 23 27 28 32 rings 6 24 29 30 34 35 36 rings 6 3 8 15 19 20 21 rings 6 33 37 38 39 40 41 rings 6 6 9 10 11 12 13 rings 41 2 0 2 0 0 0 0 1 2