5315472 1 2 3 4 5 6 7 8 9 10 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 8 9 22 38 23 39 8 9 24 25 10 14 16 11 15 17 12 13 12 26 13 27 28 29 18 30 19 31 20 32 21 33 22 34 23 35 22 36 23 37 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 10 6 26 12 28 8 2 1 11 7 27 13 29 9 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 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 1.1247 -1.1086 8.82 -8.8317 -0.0011 5.0267 -5.025 1.2145 -1.2086 3.6739 -3.6674 2.5377 -2.5369 5.1984 -5.2008 6.1006 -6.0991 6.4792 -6.4861 7.3815 -7.3845 7.5708 -7.578 -0.2604 0.2512 3.6381 -3.6229 2.5118 -2.5195 4.3822 -4.384 5.9691 -5.9643 6.6145 -6.6247 8.2278 -8.231 8.7654 -8.7796 1.8055 1.7738 -1.3152 -1.2993 -0.1101 0.1816 0.1746 0.7065 0.6933 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12091667 2 16805321085818830413 125118 31 10952048974515876546 12592606 108 18201715189347109495 13540713 5 15480956146658715025 13668630 136 18271808991456921078 13673619 4 18411134740377233808 13685833 64 18342738520407394496 13885169 127 18411136909878803465 13968360 50 13479122489319185464 14123256 10 15502374521545302588 14178184 131 18057885934562018839 14251764 18 17988925578304143581 14251764 46 18411136939405146986 14344974 52 16009042717721226086 14556957 393 15140968296770690063 14729087 3 10375872974486119323 14933364 13 18410291414968986797 15183329 4 18333731299371998938 15352257 5 18410855464429007983 15419008 91 18263059115755762180 155225 1 8214141854634446214 15716309 27 18272931643914644863 15849732 13 18261110785440041982 17093844 174 11600004363036012885 18335252 98 18409448090320278092 18643901 69 18260831483780125463 19301679 30 17131000763471694486 19841028 212 18337952265273766274 20281389 69 11240003351546949706 20554085 129 10953738954337752628 21095086 128 18334856116931329539 21150785 3 16008749108528396254 21267235 1 18411419513888509497 21315763 28 18410573985157232596 21360443 120 16732980916918363011 21792961 116 18130220454540866212 22956985 138 16842499839041183550 23035841 295 18113897165576780065 232437 2 18410857663446793903 23559900 14 18339917234016971169 246663 6 18410857663446534055 249057 3 15647341865471434635 28498 318 18201436952189950061 3178227 256 17632858642144040474 328311 84 18343584040274625028 33532 11 18411416194184907194 4073 2 18114746061336135810 4107672 100 17895468121316168677 4325135 7 17458344139034500966 5385378 56 13901918786437772924 5937810 71 11747199253201791159 67123 10 18335702758718545100 8209 1 18333731316546521244 999808 66 18335426794174637795 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 449.85 30 1.59 0.73 0.19 0.2 0 12.09 -0.37 -0.03 0 -0.01 -0.11 1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 956.973 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 250.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 71 8 18 65 2 77 24 48 82 54 73 37 16 29 17 35 22 33 7 66 5 63 9 74 13 57 32 38 34 21 47 43 45 25 30 12 3 79 51 15 19 69 52 55 83 62 64 39 14 26 11 80 70 4 49 36 40 42 56 81 61 60 53 6 78 76 58 31 67 84 23 28 46 75 59 27 20 50 68 41 10 44 72 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.57 10 -0.18 11 -0.18 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 0.08 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.45 4 -0.53 5 0.12 6 0.03 7 0.03 8 0.49 9 0.49 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 anion 6 6 14 16 18 20 22 rings 6 7 15 17 19 21 23 rings 23 0 0 0 2 2 0 0 1 35