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-0.8347 -0.9225 -2.1959 -0.902 1.4401 1.5933 -2.9114 -2.0376 0.4645 2.0272 -1.3985 -1.3853 0.8482 0.7619 -0.1006 0.6907 -1.4367 -2.3521 -0.3914 -2.1571 -0.3283 -0.3435 1.8362 0.5646 -3.9994 -3.6345 1.8474 2.139 2.3856 3.6642 3.8794 0.4564 -0.2186 -0.525 -1.1975 -1.3537 0.9731 -2.8189 -2.0648 2.2349 0.0564 -2.1225 1.0869 1.112 0.5576 1.7809 1.453 2.954 2.8474 -0.8608 -1.8314 -2.7983 -1.8063 -1.1307 0.2919 -0.3563 0.1479 1.401 -1.269 -0.6289 1.5472 1.151 0.2757 1.0244 0.0746 -0.5685 0.6428 -0.9708 -1.6139 -1.8151 -0.703 1.6267 -1.0649 1.265 -0.0807 0.6924 1.8526 1.078 -0.305 2.1476 1.0306 0.9715 1.5627 3.8699 3.1047 3.542 3.2067 -0.303 -1.4701 -2.4132 -1.3025 -3.404 -3.4813 -1.9446 -0.2318 2.2833 1.6933 -1.8666 -0.7403 1.1669 0.7252 -0.4472 -1.1282 -2.2703 -1.4813 2.6799 -2.1127 2.0311 -0.3623 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C39CC900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 108.7951 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.69 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 12540697024662820278 10930396 42 18337655469794302378 12422481 6 18272369785389273488 13947947 73 16008746918274501438 14340393 48 18272091638611362119 14537116 161 11241967092705338570 15274700 34 18270119144742193115 15406563 5 17895182261161328888 15444296 7 17988927808088581399 18365409 1 17346311669929696783 18393751 57 18130780153631689206 21814621 53 14635169939843413837 21987483 16 18342740685235631147 23559900 14 18342187700032603971 24771293 8 18202849842143788361 25019877 29 17489869306530317735 4066623 53 17676493856346734461 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 772.5 22.12 4.24 2.73 8.86 3.39 0.14 -7.18 -15.15 -2.52 3.75 -4.3 0.08 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1645.469 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 430.4 Conformer RMSD 7 2010.07.16 1.2 Diverse Conformer ID List 6 2012.02.08 1 84 23 24 90 70 79 57 5 110 63 51 105 115 33 7 67 104 71 22 40 112 124 52 88 28 16 122 127 125 96 85 13 92 3 31 94 43 95 99 58 47 36 109 49 117 17 37 48 34 119 54 80 113 65 60 74 27 64 86 91 53 15 30 120 118 45 116 128 41 32 126 73 59 68 121 25 46 14 26 44 98 107 111 12 123 55 39 56 38 93 9 42 87 100 75 50 103 61 21 101 78 89 11 114 102 97 2 106 8 19 81 72 69 66 6 77 18 4 108 29 10 76 62 82 83 35 20 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.2 14 0.27 16 0.3 17 0.54 18 0.09 19 0.12 2 -0.19 20 -0.15 21 0.1 22 0.44 23 -0.15 24 -0.15 25 0.62 26 0.12 27 -0.14 28 -0.18 29 -0.15 3 -0.57 30 -0.15 31 0.03 32 -0.15 33 -0.15 34 0.19 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 5 -0.81 58 0.37 59 0.15 6 -0.73 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.48 70 0.15 71 0.15 72 0.15 73 0.15 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 6 1 7 19 21 25 26 rings 6 18 19 20 21 23 24 rings 6 27 29 30 32 33 34 rings 6 31 35 36 37 38 39 rings 7 5 8 9 10 11 12 13 rings 39 0 0 0 1 1 0 0 1 2