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1.7435 2.3226 0.5693 -0.0121 3.0022 2.9848 3.655 0.7536 -1.7726 -2.8791 -2.0148 -1.4359 -0.3232 1.8188 0.1626 -0.7359 0.8653 3.3615 -2.0859 3.0749 2.2589 2.9996 0.3188 -2.1256 0.918 4.2848 -4.2313 2.7768 -4.2457 -2.944 -0.2306 -1.9074 -1.7293 -0.39 -1.3194 -2.1623 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0363693700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 143.9463 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.062 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 15502367942525914857 10554248 39 18410852179184630669 11331351 85 18056481638440840513 13782708 43 17167856465890507099 14118638 360 18119532283039453743 14856354 85 13984662534782542955 15183329 4 18334295349359585583 21223535 225 18264487279118959793 21814621 53 16226033523180057361 23081809 10 18059575819376336553 249057 25 18202275936150956933 25223398 141 15504029252232873414 394071 54 18408317800677681138 4144715 1 17531810293910034867 4169191 19 18189334735473367045 57816373 69 17629768877084876094 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 870.05 24.43 7 3.02 34.51 4.52 -0.21 0.12 1.35 -20.17 -4.46 4.14 -1.24 -2.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1871.456 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 477 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 1 22 28 14 36 31 27 8 21 30 7 23 10 18 15 25 11 35 26 33 19 13 34 17 24 29 9 12 20 32 6 16 4 5 3 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 56 1 -0.36 10 -0.55 12 0.28 13 0.3 14 0.3 15 0.3 17 0.54 18 0.29 19 0.09 2 -0.57 20 0.08 21 -0.14 22 -0.14 23 0.28 27 0.28 28 -0.15 29 -0.15 3 -0.43 30 0.12 31 -0.15 32 -0.15 33 0.3 34 -0.15 35 -0.15 36 -0.15 37 0.78 38 -0.15 39 -0.15 4 -0.68 40 -0.15 41 -0.15 42 0.78 43 0.42 44 -0.29 45 -0.3 5 -0.43 6 -0.57 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.57 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.4 79 0.37 8 -0.66 82 0.15 83 0.15 84 0.15 9 -0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 14.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 10 donor 1 2 acceptor 1 4 acceptor 1 4 donor 1 45 hydrophobe 1 6 acceptor 1 7 acceptor 5 18 21 22 25 26 rings 6 19 20 28 29 30 36 rings 6 21 25 31 34 38 40 rings 6 22 26 32 35 39 41 rings 45 3 3 0 0 0 0 0 1 2