56171999 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 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 8 7 7 7 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 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 14 14 14 16 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 23 24 24 25 25 26 11 13 19 26 12 15 8 15 30 9 20 21 12 16 36 12 14 27 11 28 29 13 15 17 31 32 18 33 34 35 19 37 38 22 39 23 40 24 41 42 43 44 45 46 23 47 48 25 49 26 50 51 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 8 5 12 14 27 3 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 40 41 42 43 44 45 46 47 48 49 50 51 1.6827 -4.2571 -1.1389 2.1579 1.1057 -0.6167 -2.3954 0.0063 -0.1892 3.1846 1.3119 -1.2123 2.9293 0.3345 2.1054 -3.692 4.4669 3.9561 -4.1398 -2.0456 -0.3299 5.4938 5.2384 -4.4721 -4.8157 -4.6688 -0.1964 -0.4897 -0.6664 1.1653 1.588 1.8238 0.5514 -0.5056 1.2119 -2.3635 -3.6602 -4.4037 4.6883 3.8129 -2.3548 -2.6625 -2.2638 -0.8307 -0.6645 0.7435 6.493 6.0403 -4.4662 -5.1299 -4.8095 -0.843 0.862 1.1065 2.4247 1.6822 -3.7163 2.3513 2.6103 -2.3257 0.6646 -2.2198 1.92 -0.5468 3.8871 1.6666 1.8766 0.9479 -1.475 0.683 -3.8114 -4.38 0.0197 -1.1917 -0.606 -1.2612 -0.3259 2.8594 -1.8161 -1.7556 1.0547 -2.6422 -2.7737 3.6774 4.5889 4.3841 3.0264 1.6294 2.6968 1.888 -2.4156 -4.8604 -3.3194 -3.358 -3.8913 -5.4235 -4.4173 0.2413 -1.9106 -1.024 -2.2871 -0.3467 -0.6691 1.4031 -1.8111 1.5979 -0.3313 -0.5145 -0.3088 -0.2942 -0.4786 0.4378 -0.695 -0.8924 -0.2048 -1.0523 0.6331 -0.7322 0.9081 -0.377 0.0611 -0.8233 0.7595 0.736 0.0934 -0.2855 0.921 1.919 0.7543 0.4469 -1.2877 -1.1277 -1.6688 0.0999 -2.106 -1.0211 -0.6251 0.4496 -1.7987 -0.5926 1.4066 -0.9002 -0.8921 -0.0638 -1.7967 1.6034 0.7269 0.9674 1.0995 -0.0474 -1.282 1.0476 2.9898 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 03591DDF00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 58.7428 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10864689 126 18053387595651374606 11014199 57 17832986426909684466 11578080 2 16986573507325238554 11828532 37 16591149556622958051 12035758 1 18341886407802223440 12104220 1 17775006757053103696 12596602 18 16845281765971848017 12633257 1 18271810158907160835 13402501 40 18409168783864267099 14866123 147 18338222826395582178 19591789 44 18410289173090913086 20028762 73 18201152247889054415 21304304 249 18336266846775347191 21796203 349 17973762252058486745 238918 7 18412548682350315118 3737641 26 18056207873168023742 373842 8 17832994119802916267 392239 28 18341613668134988002 5282274 181 18268434714197418125 6433294 58 17761492487241128879 6438718 38 17916581084751364982 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 496.65 10.72 5.01 1.32 0.56 3.03 -0.29 0.7 -4.24 -1.59 1.14 -0.86 -0.27 0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1028.377 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 285.5 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 1 83 27 112 92 78 58 103 81 17 56 23 69 70 118 31 3 97 42 40 16 5 9 38 120 76 75 36 10 64 2 108 94 50 37 28 66 104 60 67 73 114 107 34 26 100 102 86 79 63 65 119 87 13 59 43 96 8 35 22 99 39 21 77 111 72 110 61 71 7 84 109 20 105 18 12 53 29 115 82 91 101 30 95 24 51 90 49 46 106 88 52 44 6 32 89 55 41 11 14 19 68 116 62 48 93 54 4 98 15 47 57 33 25 74 85 45 117 80 113 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.36 10 0.09 11 0.28 12 0.57 13 0.08 15 0.54 16 0.48 17 -0.15 18 -0.15 19 -0.04 2 -0.28 20 0.27 21 0.27 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.01 3 -0.57 30 0.37 36 0.37 39 0.15 4 -0.57 40 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 6 -0.81 7 -0.73 8 0.36 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 7 donor 5 2 19 24 25 26 rings 6 10 13 17 18 22 23 rings 26 1 0 1 0 0 0 0 1 4