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-0.4772 2.0299 2.2746 -1.6055 -1.0038 3.0565 1.0733 3.0817 2.2688 2.0201 2.0357 4.5998 4.8262 4.5963 -3.1437 -3.0124 -4.4963 3.2245 3.0177 3.2465 -2.2263 -2.5376 -0.9295 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0412239500000017 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 188.3497 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.07 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462674 369 17759523661674782158 14017580 100 17609813836256402143 14040222 220 18261669354632440078 15351339 4 18127386996344332253 17627616 140 17980750555086280117 19311894 1 18268149949350378738 19611394 137 17845919824206958328 23428019 142 18338504287938277773 4394409 98 18263903489224569536 4435113 14 17915161641194481856 49967989 163 18337961190346773046 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 883.86 15.5 11.61 4.09 38.65 25.52 -0.43 -7.23 8.55 -13.59 -7.45 -1.49 -4.13 -0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1896.548 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 492.2 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 23 48 18 19 42 65 10 55 2 5 58 52 43 12 1 17 44 7 63 56 4 14 50 32 15 69 9 45 67 70 51 24 54 60 61 37 22 38 62 41 34 3 30 64 21 26 27 46 25 47 28 16 8 57 66 40 53 59 6 20 35 29 13 11 31 33 39 49 36 68 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 57 1 -0.08 12 0.28 13 0.28 14 0.08 15 0.08 16 0.05 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.03 22 -0.15 23 0.08 24 0.33 25 -0.15 26 -0.15 27 0.04 28 0.23 29 -0.18 3 -0.36 30 0.03 31 -0.18 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 0.08 38 0.08 39 -0.15 4 -0.36 40 -0.15 41 0.28 42 0.28 43 0.28 44 0.28 45 0.28 5 -0.36 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.36 8 -0.36 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 9 24 27 28 rings 6 14 16 17 18 19 22 rings 6 15 20 21 23 25 26 rings 6 27 28 32 33 39 40 rings 6 30 34 35 36 37 38 rings 45 0 0 0 1 0 1 0 1 1