59755721 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 8 8 8 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 -1 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 11 12 12 13 13 13 13 14 14 16 16 17 18 19 19 20 20 21 21 21 12 45 15 15 5 6 22 23 7 24 25 8 26 27 15 28 29 9 30 11 33 12 14 31 32 16 35 36 19 34 17 18 37 38 17 39 18 40 41 42 20 43 21 44 46 47 48 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 12 1 10 19 34 3 1 8 6 30 9 11 33 1 1 14 10 39 17 13 41 1 1 16 11 40 18 13 42 1 1 19 12 43 20 44 21 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 -1.8571 -4.2369 -3.2521 0.6715 -0.6633 1.893 -1.8635 3.2033 4.2039 -0.1775 4.2435 -1.3425 2.0876 0.4667 -3.2579 4.5198 1.475 3.553 -2.5052 -3.0036 -4.1577 0.6821 0.7464 -0.7223 -0.6982 1.8212 1.849 -1.8237 -1.7916 3.3515 -0.5551 0.5426 5.0948 -0.9525 5.0825 3.3757 1.634 1.8669 0.0723 5.5563 1.8629 3.8408 -2.9786 -2.5514 -1.1263 -3.8485 -4.5509 -4.9677 -2.0638 2.6151 2.4865 2.5142 2.5014 2.6153 2.4788 2.5653 1.689 -3.1346 0.5534 -2.1317 -1.3389 -3.1866 2.5367 -0.7507 -2.3854 -1.5924 -2.408 -1.5992 -1.9645 3.3568 1.6005 3.3879 1.6272 1.8438 3.5732 1.5671 3.3283 3.3413 -4.1382 -2.9298 1.8219 -1.1297 0.7411 0.5018 -1.2889 -0.3707 -3.9034 -1.0087 -2.4792 -2.5096 -3.3787 -0.6247 -1.796 -1.9465 -2.9614 -1.2408 2.2612 0.8514 -1.2037 0.5049 -0.2493 -0.4172 0.6943 0.3161 0.1338 0.893 -0.8465 0.9283 0.0434 -0.4663 0.0603 -0.1586 -0.8407 0.237 0.0095 -0.9378 -1.8131 1.2081 1.1085 -0.8928 -0.911 -1.1876 -0.951 1.3038 1.3854 1.0652 1.132 1.6927 0.7464 0.7062 -1.5302 -1.5058 1.0368 -0.407 -1.1814 0.0421 -1.8524 0.7456 0.1515 -1.0992 2.8442 -2.8626 -1.5903 -1.6808 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 038FCCC900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 16.1921 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.577 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18267019453880509888 11513181 2 18202008750319678254 12038231 1 18338517430685675348 13122387 1 17760935039014453552 14251764 38 18411412930025092868 14681490 219 18197482134278780455 15322534 239 18410008849523984527 17093844 170 18051118487436360888 19930381 70 17258491674569053767 20621476 13 17832143822886735309 20621476 7 18194141808487988346 20764821 26 18410294705003554424 23558518 356 18334860545379948977 3014063 31 18267861864223021476 3027735 51 18341331214454340617 3052486 1 18265032679202942530 338550 245 18335710454936397541 463206 1 18341048502116202612 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 414.56 8.62 5.62 1.29 2.28 1.35 0.16 1.93 -1.96 -3.03 0.48 -1.32 -0.64 -0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 785.376 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 253.3 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 13 10 116 51 54 127 58 130 142 18 104 2 101 139 91 4 82 97 128 105 62 35 144 92 83 138 16 87 143 44 21 49 95 50 137 39 55 59 114 96 117 24 107 3 141 134 11 15 122 120 45 140 46 69 129 88 135 30 136 109 28 93 73 100 66 77 34 42 53 26 84 133 8 108 106 89 124 118 111 123 75 12 68 32 43 61 85 29 72 78 6 125 81 25 80 23 31 67 71 41 98 110 131 60 86 37 119 5 79 47 112 102 74 36 90 40 103 17 94 126 99 57 70 115 19 38 64 56 7 65 48 121 20 63 113 76 27 33 9 22 52 14 132 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.68 10 0.14 11 0.28 12 0.42 13 0.28 14 -0.29 15 0.91 16 -0.29 17 -0.29 18 -0.29 19 -0.29 2 -0.9 20 -0.29 21 0.14 3 -0.9 30 0.15 33 0.15 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.4 6 0.14 7 -0.11 8 -0.29 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 3 2 3 15 anion 5 4 5 6 7 8 hydrophobe 21 1 0 1 4 4 0 0 1 1