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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 -5.4792 2.25 -0.9978 -0.8712 -0.8343 0.5736 -0.3014 3.0953 0.2697 0.0701 1.1843 -0.3879 0.7303 0.5504 -1.4491 -2.7837 -0.6962 -2.6366 -1.7179 -1.8128 -1.5569 5.2843 0.6956 -3.1298 4.4929 5.2459 4.8243 -2.6496 2.0466 -4.2029 -3.9622 5.7726 4.9119 -6.5283 0.7825 1.04 2.2019 1.2411 -1.4078 -0.4302 1.4694 -0.2119 1.5279 0.1592 -1.5665 -1.6024 -2.9357 -3.5769 -2.1482 -3.5903 -1.1298 -2.2788 6.3327 -3.3465 4.5942 4.9039 4.2272 5.8592 3.7949 5.4507 -2.4869 2.8639 -4.7451 6.7691 5.8449 5.1069 5.913 4.7027 4.1845 -6.5177 -6.5068 -7.4752 -0.8555 -3.5085 2.5956 1.1414 0.687 -0.5785 -2.6981 -1.4645 2.406 2.212 3.6014 3.4939 4.8778 4.6603 1.7496 2.0292 -0.1527 1.2194 0.0969 -0.9354 -2.2408 -0.9379 -1.8421 -0.4679 -1.8205 0.5618 -1.1027 -3.0544 -2.3411 -1.3022 -2.5969 0.8663 -2.531 -1.7681 1.5258 1.9388 3.3585 3.7873 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2019.06.18 71.228 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18130799949647139694 11582403 64 16089521161224408365 12156800 1 16341770319862235297 12166972 35 18341046441069710935 12788726 201 18115302272580918590 12977781 61 17026568294050956443 133893 2 18046650041794398773 13583140 156 17242177843144046026 14028597 1 17409399568060758905 140371 6 18200048337961637295 14068700 675 18130502028565133447 14400156 266 18059031526682209069 14840074 17 18265357048134322776 17980427 23 17988655086102030615 20600515 1 18341896277431692119 23352939 185 18412543232110052671 23419403 2 17628601260228394409 23559900 14 18191294078543059967 244849 19 17170122684020454321 3380486 145 18192447281045455729 469060 322 18337674113899219562 5265222 85 16822778349202305156 9981440 41 17327162261692291032 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 658.08 10.5 5.66 2.71 5.24 5.82 3.1 -9.56 -0.02 1.16 -1.58 -1.24 1.54 -2.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1383.593 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 368.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 8 48 39 68 22 74 91 5 26 92 75 81 27 63 61 12 79 82 10 34 73 18 23 88 36 84 46 43 77 70 38 49 32 47 25 65 59 89 62 80 15 76 50 72 55 69 86 90 14 6 54 31 24 45 20 78 85 44 41 64 11 28 3 87 58 33 40 19 7 42 35 37 53 51 66 71 17 57 4 67 16 2 30 56 52 13 21 60 9 29 83 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.36 10 0.37 15 0.44 16 0.06 17 0.41 19 0.25 2 -0.57 21 0.31 23 0.71 24 -0.15 25 0.3 28 -0.15 29 0.54 3 -0.82 30 0.08 31 -0.15 34 0.28 4 -0.87 45 0.4 46 0.4 5 -0.7 54 0.15 6 -0.62 61 0.15 62 0.37 63 0.15 7 -0.62 8 -0.73 9 0.37 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 1 acceptor 1 2 acceptor 1 3 donor 1 32 hydrophobe 1 33 hydrophobe 1 4 donor 1 8 donor 3 3 5 15 cation 3 4 6 17 cation 3 6 7 23 cation 5 5 15 16 18 19 rings 6 20 21 24 28 30 31 rings 6 6 7 17 20 21 23 rings 6 9 10 11 12 13 14 rings 34 2 2 0 0 0 0 0 1 18