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18344146978060536881 5758199 1 18408886239140266282 59682541 35 18187087282371683873 59682541 52 17203061716559215988 636775 72 18343018899941514225 6438161 24 10879996835729629020 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 465.99 23.25 1.71 1.07 3.43 0.3 0.05 -12.76 4.33 -0.54 0.35 -0.44 -0.19 0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 991.167 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 259.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 70 40 57 17 61 105 100 29 79 101 73 49 24 37 51 83 74 82 28 94 18 46 36 71 90 6 31 77 19 102 103 88 93 104 35 34 27 30 53 48 3 20 64 4 23 68 106 97 22 50 14 96 84 33 7 39 98 47 13 25 45 75 95 59 72 66 15 99 9 8 69 109 76 10 26 65 92 58 67 32 62 91 85 44 108 5 52 41 54 89 11 86 107 78 80 16 81 42 2 21 87 43 60 63 56 12 38 55 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.34 12 0.3 13 0.3 14 0.69 15 -0.3 16 -0.3 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