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-1.0005 -0.0339 -2.4283 -0.8193 -1.3643 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0360AAA400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 77.8245 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319688 45 18409161108958890304 10462674 125 16192218202192268382 11014199 57 18266175209328773226 11756154 67 18409737274072565566 12107183 9 18195821871736630251 12969540 37 17978506769297265413 13561361 72 18340489950694322774 14117953 113 18411136888604297501 14647877 51 17549263627778163214 15250474 111 18050573137989737229 15320294 125 17825381887101859442 15320467 1 18338517413685550446 15326923 133 17698162842607620254 15400415 2 17761769573469171156 15439362 3 16751552466970259148 15721738 15 16757722419503366439 15968369 26 16604614832365553604 16067690 210 18260545585061635506 16110190 28 18411984667724539328 16628084 112 18194119849481155743 16728300 4 17679294170406394763 19301676 85 18408314489379779719 20531524 4 17982754990464024686 20775530 9 17983019139225904413 229767 44 18340492175091379729 238918 7 18056196873962741174 3246872 21 17620475048775760158 354706 109 18124287455669803032 373842 8 18340485681164644679 3882209 13 17909798231763496598 437795 96 18195529199094876430 4394409 98 18188763930193157981 463206 1 18335426789362459024 474144 1 18043267914262828230 5047190 48 18413674595747987422 5080951 261 17606656065042987616 5085150 59 17975392643050065712 508706 21 18270681961536161374 56633871 153 18410581720899365121 6669772 16 17400071981695579373 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 549.3 11.75 8.46 1.02 18.68 0.65 -0.05 7.25 -5.22 -6.79 2.93 0.08 0.07 -1.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1162.775 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 310 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 190 70 212 227 186 200 206 24 139 150 198 57 165 225 120 137 209 30 157 230 166 215 124 221 135 175 100 179 204 63 153 232 131 180 141 73 185 188 158 197 187 62 217 182 140 142 71 231 229 224 134 181 208 130 207 14 128 95 214 43 193 111 110 202 31 115 3 152 64 109 159 25 90 173 192 205 195 160 26 132 145 154 213 116 184 167 88 162 34 46 138 97 40 169 149 91 228 101 218 211 55 203 69 10 44 146 59 178 144 119 98 129 168 76 220 118 223 58 86 143 107 6 68 117 210 104 84 163 156 136 108 41 216 56 49 99 13 92 72 94 123 133 21 45 126 51 28 125 79 121 151 114 122 67 23 164 191 93 50 75 219 78 174 226 19 32 17 105 199 12 81 155 11 39 170 177 18 35 85 52 29 82 106 5 80 87 89 201 47 176 4 103 102 7 61 42 171 113 172 83 222 161 27 37 148 77 48 112 16 54 36 20 194 196 22 127 53 15 8 66 2 60 74 65 9 147 183 189 38 96 33 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.08 10 0.27 11 0.28 12 0.28 13 0.37 14 0.41 15 -0.15 16 0.05 17 0.17 18 -0.15 19 0.16 2 -0.56 20 0.46 21 -0.11 22 0.1 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 0.14 3 -0.81 4 -0.87 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 6 -0.57 7 -0.58 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 cation 1 4 donor 1 7 donor 3 4 5 14 cation 3 6 7 20 cation 5 1 6 17 20 21 rings 6 2 3 8 9 11 12 rings 6 22 23 24 25 26 27 rings 6 5 14 15 16 18 19 rings 28 0 0 0 0 0 0 0 1 4