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18333733494617076114 345986 75 18340758243983470368 3472631 163 9151163269111923066 34797466 226 16081377404930310677 351380 3 18409448072803117090 4072396 5 17775291573171491821 4259306 186 17821729399604988026 46194498 28 16805324422823570102 465052 167 18409735075323558246 5104073 3 17488750124384679795 54039377 194 18266462011030905990 559249 180 18411418380776493277 56633871 153 17988638554515056502 7970288 3 18335134272331350490 960060 61 14707202210822294528 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 400.74 15.71 1.91 1.27 4.38 0.04 0.09 -11.59 2.6 1.93 0.15 -0.64 -0.09 -0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 859.062 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 223 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 2 13 3 11 12 5 7 6 4 1 8 9 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 25 1 -0.57 10 -0.15 11 -0.15 13 -0.15 14 -0.15 16 -0.15 17 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