54486902 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 7 7 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 11 11 12 12 12 13 13 13 3 10 10 11 4 5 14 6 15 16 7 17 18 8 19 20 8 21 22 23 24 11 12 25 26 27 28 13 29 30 31 32 33 1 2 2 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 1 1 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 -0.7615 1.537 -1.4415 -2.592 -1.9246 -3.7475 -3.0835 -4.2271 3.5511 0.3862 2.068 4.3817 5.8537 -0.7536 -2.2318 -2.9716 -2.2601 -1.1057 -4.5789 -3.4315 -2.7284 -3.4509 -4.6778 -5.0111 3.6808 3.9205 1.9343 1.5416 4.0252 4.2727 6.2607 6.43 5.9993 0.6214 0.1491 0.2357 1.2083 -1.2105 1.0364 -1.3683 -0.4102 -0.7856 0.3813 -0.4829 0.4781 0.1474 0.3081 2.2432 1.0436 -1.5494 -1.8769 1.6873 1.3586 -1.1886 -2.4004 -0.6856 -0.5075 -1.4679 -1.307 0.1735 -1.4245 1.0128 1.1571 -0.3583 1.0637 -0.5035 0.6422 0.6959 -0.602 -0.8641 -0.4847 0.1216 0.4991 0.1815 -0.332 0.6592 -0.5141 -0.0976 0.095 -1.4578 -0.8235 -1.8806 -1.4735 -0.189 -0.172 1.1213 1.5211 0.4692 -0.7799 0.941 0.5174 -1.2232 -1.3845 -0.7202 0.7899 -0.9513 -0.7864 0.257 0.9631 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033F677600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 3.1428 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.412 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11287383 113 18409450314992148176 12119455 92 12612752423471221985 13167823 11 18040710343101310434 14123238 8 18260830401696123948 15375358 24 17846780693706496590 17802600 8 12829207784695560590 17834072 33 11887663001325001226 17834076 25 17060338517913096620 19107657 47 11891332058509846780 200 152 17132113533194066738 20279233 1 17918278649105280430 20645477 56 18261391109524051821 20645477 70 17560242410416245990 20871999 31 18334566941573915237 22485316 2 18343864411592648062 23380061 127 17749105586689832940 23402539 116 17095518500524266374 23557571 272 18408608028787197684 23559900 14 18342456998756009046 23590187 198 16805316678881522850 265663 24 17240480317170295338 42788 4 18410575089622716936 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 257.57 10.72 1.22 0.85 12.89 0.12 0.03 -0.23 -0.07 -1.1 0.08 -0.17 -0.04 0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 497.374 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 153.9 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 63 72 115 90 119 94 61 8 21 120 91 71 113 116 126 56 73 108 49 118 24 93 52 50 114 36 101 109 2 122 69 35 62 58 66 102 55 77 129 59 79 123 28 99 107 22 68 34 121 60 128 65 78 111 125 57 82 130 23 5 110 15 131 31 88 89 96 44 92 40 11 29 124 67 100 54 4 70 45 83 10 117 98 30 103 27 9 112 86 3 12 51 25 105 46 16 75 80 26 85 95 104 20 14 48 37 84 87 17 64 106 19 38 7 53 47 18 127 97 41 6 42 76 43 81 39 32 13 74 33 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 5 1 -0.55 10 0.6 11 0.25 2 -0.55 3 0.25 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 3 1 2 10 cation 6 3 4 5 6 7 8 rings 13 0 0 0 0 0 0 0 1 1