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2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 231.1152 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 82.016 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17834688470767161305 10411042 1 17979354162065363390 10675989 125 18412541037519356113 10930396 42 18198316552335870960 1100329 8 18269002045603017880 11135609 187 18410853282595579976 11204353 107 18340206418418358031 12608794 3 17976784840025571024 12838862 33 18412256264651119368 13140716 1 18268731484175604152 1361 2 18412260623256856835 13636023 20 18129662976343683408 13636023 51 17168145611573891138 13911987 19 18263948621479336292 14068700 675 17917993849966892440 14117953 113 18411985746278016142 14294032 229 16127266468663558217 14415360 78 18265324191724101764 14790565 3 18195530521807374231 15082195 135 18341325665351579267 15276724 80 18265328405815344221 15320467 1 18411710880702241864 15324884 4 17972060272419245536 15328829 1 17632569457769566879 15351339 4 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17983854764422948208 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 841.52 16.57 6.4 1.48 29.74 0.18 0.54 -5.55 -9.06 -10.14 0.97 2.55 0.58 0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1931.797 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 432.6 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 2 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 53 1 -0.56 10 0.28 11 0.54 12 0.3 14 -0.05 15 -0.05 16 -0.01 17 -0.01 18 -0.15 2 -0.56 20 -0.15 22 -0.14 23 0.09 25 0.44 26 -0.15 27 0.54 28 -0.15 29 -0.15 3 -0.57 30 0.3 31 -0.15 32 0.54 33 0.28 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.09 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.04 54 0.15 55 0.15 56 0.15 6 -0.04 60 0.15 61 0.37 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.73 9 0.54 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 16 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 8 donor 5 5 14 16 18 21 rings 5 6 15 17 20 24 rings 5 8 22 23 25 27 rings 6 1 9 10 11 12 13 rings 6 14 15 16 17 22 23 rings 6 18 21 26 29 34 35 rings 6 20 24 28 31 36 37 rings 6 38 39 40 41 42 43 rings 7 1 5 6 9 11 14 15 rings 43 4 4 0 0 0 0 0 1 2