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-2.9268 -3.6955 3.4033 2.6865 -1.3002 -0.6928 0.4416 3.2067 0.8805 1.2878 2.3766 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042CA3CF00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 147.0479 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.125 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12160290 23 17769960994454809800 12293681 160 17543401371133694580 12788726 201 18192740893303774230 133893 2 17843393240152026437 14040222 75 17839754668830352433 14068700 675 18334585624982820246 15219462 58 17981302518798552026 20600515 1 18059585701674605082 20764821 26 18190743239848396935 22223350 30 18043253650777333923 27425 322 17193468249452155968 3493558 16 18186515532152216204 3552219 110 18113902633539783130 57527293 21 17203035288903205062 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 774 9.05 6 3.86 3.59 9.63 4.88 -8.63 -2.77 0.26 -4.13 -0.92 1.14 -0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1613.42 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 440.3 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 2 56 40 17 55 53 65 59 36 50 51 6 63 34 70 21 19 69 31 32 22 54 44 62 60 29 42 66 10 49 64 7 46 41 57 38 39 14 13 61 48 47 37 23 11 68 67 35 24 27 26 20 16 28 43 12 58 33 5 18 30 52 45 8 3 9 15 25 4 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.18 10 -0.73 12 0.3 13 0.34 14 0.12 15 0.57 16 0.57 17 -0.14 2 -0.56 21 0.06 22 -0.14 23 -0.15 24 -0.15 25 0.57 26 0.36 29 -0.15 3 -0.57 30 0.18 31 0.08 32 -0.15 33 0.08 36 -0.15 37 0.66 38 -0.15 39 0.28 4 -0.36 40 0.28 5 -0.57 56 0.15 57 0.15 6 -0.36 62 0.15 63 0.37 64 0.15 7 -0.65 71 0.15 72 0.15 76 0.5 8 -0.57 9 -0.48 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 28 34 35 hydrophobe 3 7 8 37 anion 4 11 18 19 20 hydrophobe 6 14 17 23 24 29 30 rings 6 22 31 32 33 36 38 rings 7 2 9 13 14 15 16 17 rings 40 3 3 0 0 0 0 0 1 4