26860187 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 52 53 54 55 56 57 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 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 4 -1 1 1 2 2 3 3 4 5 6 6 7 8 8 9 9 9 10 10 10 11 13 13 14 14 14 15 15 17 17 18 19 19 20 20 20 21 22 22 23 23 24 24 25 25 26 26 27 27 27 28 28 29 30 31 33 33 33 35 35 35 12 17 13 20 16 33 32 32 34 35 34 12 18 11 12 14 11 15 19 36 16 21 32 37 38 16 39 18 23 24 21 40 22 41 42 43 25 26 28 44 29 45 30 46 31 47 30 31 34 29 48 49 50 51 52 53 54 55 56 57 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 9 12 14 11 36 10 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 -5.5541 2.8436 1.7374 -3.6255 -4.6875 9.9082 9.3054 -5.8839 -3.6197 -1.1729 -2.5949 -4.9912 1.527 -3.2072 -0.3784 0.9714 -7.1442 -7.1239 -0.6173 3.657 0.7326 5.0537 -8.3244 -8.3289 5.288 6.1172 7.6498 -9.503 -9.5075 6.5861 7.4154 -3.9046 1.0928 9.0035 11.2804 -2.7875 -2.1372 -3.5161 -0.8638 -1.2243 3.6397 3.2784 1.1492 -8.3284 -8.3438 4.4684 5.9495 -10.4277 -10.4338 6.7469 8.212 1.8494 0.7287 0.3068 11.8724 11.6287 11.4016 0.3743 -0.8345 1.4868 -2.9691 -2.5684 -0.2827 1.8603 0.3328 -0.0845 0.0257 0.3254 0.1956 -0.5441 -0.9415 0.9051 0.6203 0.6648 0.6022 -1.1388 -0.9683 -1.4238 -0.5261 0.9289 0.8118 0.7776 -1.4184 0.2968 1.1326 1.0752 1.189 -1.0068 -2.2954 2.6538 0.7257 0.0179 0.9413 -1.132 -0.4232 1.7951 -1.8345 -2.0177 -0.3557 -2.3389 0.9752 0.7691 1.4833 -2.4371 1.3384 1.2362 2.2093 -1.7356 3.2274 3.2975 2.4006 -0.879 0.8234 0.2934 1.67 -0.1125 -1.1675 -0.2068 -2.1924 0.002 -0.584 -0.8877 -0.1292 0.4933 0.7092 0.0649 0.0827 -1.3413 -0.2423 -0.4475 1.0695 -0.3271 1.0235 1.0516 0.8183 0.7268 1.7829 -1.0322 0.2895 0.862 0.1229 1.0609 -0.3283 -0.0124 0.5599 -1.2389 -1.6747 -0.191 -0.2743 1.5836 -1.4491 -2.2585 -0.6304 1.5978 1.3682 1.8809 1.2301 2.8676 -2.1175 0.1841 1.2014 1.5938 -0.873 -0.3505 0.6801 -2.2203 -0.8667 -2.3943 -0.0742 0.379 -1.3261 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0199DA9B0000000A Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.8317 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.955 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17603866693551538963 10076449 9 15502095249839563285 10677351 14 15410604948176049856 11135926 11 17967523580243802994 12089408 11 18202279191002918306 12144603 126 18411136930820454664 12522641 33 18131071515686354182 12664476 115 13406796631708013710 14040221 8 17703795803515981904 14251764 46 18343584031753288416 14856354 85 17847058908839770933 14937079 2 17894917347326006036 15247644 1 9367344838671850392 15419008 47 16225760822193207468 15461852 350 16917342667545752063 15510794 2 16660365857599711242 1577012 14 18409160031117083074 16992610 120 17775004579499519479 16992787 43 17968094209835359978 19315958 150 18272939280266868143 19841028 212 15791723054511339056 21362267 2 18187634847890648588 21792965 68 17132126719297710123 232437 2 12107786307596216016 24771293 8 18336835194964751768 249057 3 18201998846103668977 3092352 35 17988923366253873350 3178227 256 17530969072803991913 335352 9 18130782365834446509 335507 130 17967812748049617052 4017518 198 16128373783640139175 44389302 135 18201994393283827858 4625314 4 18059856199405321110 5028188 123 17917147312471259854 6523845 18 14273735179220773009 6691757 9 17632302289841173787 67123 10 18113337504998640937 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 683.94 36.57 1.97 1.41 37.02 0.57 0.16 -11.55 -3.35 -0.38 0.9 -2.72 0.18 -2.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1477.522 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 377.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 10 30 75 84 49 7 107 91 31 52 71 40 45 54 98 28 70 85 47 80 103 87 2 44 41 76 106 96 29 53 77 94 27 68 92 11 35 43 93 104 37 5 74 34 67 50 42 64 97 88 24 73 95 15 99 36 61 101 46 78 105 58 90 48 86 26 100 23 102 56 51 25 89 72 60 66 12 83 38 62 4 59 39 19 55 18 13 57 16 63 17 69 20 33 3 32 81 6 9 82 21 79 65 14 1 8 22 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 47 1 -0.08 10 0.03 11 -0.18 12 0.33 13 0.08 14 0.03 15 -0.15 16 0.08 17 0.04 18 0.23 19 -0.15 2 -0.36 20 0.42 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.09 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.91 33 0.28 34 0.63 35 0.28 36 0.15 39 0.15 4 -0.9 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.9 50 0.15 51 0.15 6 -0.43 7 -0.57 8 -0.57 9 -0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 3 4 5 32 anion 5 1 8 12 17 18 rings 6 10 13 15 16 19 21 rings 6 17 18 23 24 28 29 rings 6 22 25 26 27 30 31 rings 35 0 0 0 1 1 0 0 1 1