29924575 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 16 16 8 8 8 8 8 8 8 7 7 7 7 7 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 2 2 2 3 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 21 21 21 23 23 23 24 25 26 27 27 27 28 28 28 4 5 10 15 3 6 16 21 20 24 27 25 28 20 29 15 19 20 22 33 22 24 22 25 16 17 18 30 19 31 32 23 34 35 36 37 38 26 26 39 40 41 42 43 44 45 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 3 6 16 -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 34 35 36 37 38 39 40 41 42 43 44 45 2.4569 3.2198 1.9046 3.2366 2.159 4.2851 -0.1987 -4.386 -5.534 0.9824 3.4765 -1.2421 -2.8144 -3.3974 3.2328 3.5615 4.1801 4.4473 4.079 -0.19 1.2284 -2.55 0.0254 -4.0701 -4.6351 -5.032 -3.3555 -5.0701 0.9105 4.4582 4.9275 4.2649 -1.0738 1.8971 0.8967 -0.6532 0.3345 -0.522 -6.033 -3.7603 -2.5047 -3.037 -5.8956 -4.7744 -4.2441 -0.9447 1.9451 2.172 -0.1854 -2.3476 2.8774 -1.8545 -2.6071 1.8382 -0.1173 -2.0766 0.1999 -1.2233 1.0374 -0.8471 0.3357 0.2514 -0.9956 -2.1188 -0.699 3.4031 -0.0058 3.4695 -1.3844 0.807 -0.3953 -3.5884 3.0541 0.8434 1.1421 -1.0856 -3.1148 1.1286 4.2443 3.4711 2.632 3.3935 4.4059 -0.5526 -4.4994 -3.2609 -3.8288 3.7717 2.9066 3.4747 -1.7742 -0.285 0.6231 -2.7453 -2.0363 0.2239 -0.4923 1.1356 -0.0444 -1.4861 0.2883 -0.8701 0.1385 -0.4594 -0.2185 0.424 1.6665 2.2206 1.4978 -0.8987 0.4108 -0.3728 1.3274 0.6051 0.0257 0.5746 1.1409 -0.6197 -1.8442 2.2233 3.1883 1.8862 -1.247 0.628 -0.6322 1.1349 2.3751 1.1877 0.956 1.5915 1.7477 0.121 -0.6013 -1.6638 -0.0361 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01C89CDF00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 56.1724 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.745 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18336261262911784522 11405975 8 18261108565279429713 12107183 9 18116141173897856249 12633257 1 18336254682905251314 13583140 156 18189036737440737063 13965767 371 17489002934876179218 14223995 32 17685484352489777325 14790565 3 17905323284522905568 15238133 3 18191589657522210493 1979834 28 17703789202034592076 20715895 44 18197490723823533945 21033648 29 17346600733791371355 21859007 373 17315057880406533189 23559900 14 18270132192457615439 3117164 225 18261105232279475435 3680242 22 18266462005812240073 460360 51 18336278881110070137 484985 159 16381382151237471738 5104073 3 18334021592544075297 5283268 108 18200595779067220584 6823239 73 18271544056072168078 8509985 295 18410847737877554180 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 517.94 12.22 4.13 1.83 10.31 1.72 0.54 0.05 -3.38 1.57 -1.39 -2.47 -0.79 1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1053.313 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 301.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 35 105 41 11 123 102 9 60 83 107 57 49 64 76 43 101 114 23 104 67 30 38 115 24 34 111 128 65 66 37 121 110 88 36 27 85 95 59 22 14 54 7 21 52 71 82 98 96 70 99 8 89 19 45 100 13 92 51 18 79 113 47 94 124 62 122 120 55 109 63 86 108 68 112 2 73 48 75 46 91 125 80 90 39 127 25 16 31 3 28 17 44 12 97 50 72 15 29 58 6 56 77 119 10 118 81 26 4 116 117 53 74 69 61 87 42 20 33 126 103 84 40 32 106 93 5 78 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 1.45 10 -0.79 11 -0.62 12 -0.55 13 -0.62 14 -0.62 15 0.3 16 0.06 17 -0.15 18 -0.15 19 0.16 2 0.49 20 0.87 21 0.28 22 0.74 24 0.39 25 0.39 26 -0.15 27 0.28 28 0.28 29 0.42 3 -0.33 30 0.15 31 0.15 32 0.15 33 0.37 39 0.15 4 -0.65 5 -0.65 6 -0.5 7 -0.57 8 -0.36 9 -0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 10 donor 1 11 acceptor 1 12 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 9 acceptor 6 11 15 16 17 18 19 rings 6 13 14 22 24 25 26 rings 28 1 1 0 0 0 0 0 1 5