53092440 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 16 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 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 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 13 14 15 16 16 17 17 17 18 19 20 20 21 22 22 22 23 23 23 24 25 25 26 26 27 27 28 28 29 29 30 30 30 31 31 32 12 19 10 11 25 26 14 24 12 14 16 9 12 13 24 40 11 15 13 18 33 34 20 15 35 19 36 18 21 22 37 23 21 38 39 41 42 43 44 45 46 25 47 48 27 28 29 30 31 49 32 50 51 52 53 32 54 55 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 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 46 47 48 49 50 51 52 53 54 55 -2.7985 1.9371 0.0578 -2.7866 2.8947 -2.6551 -0.5372 2.0792 0.0319 3.1463 1.5303 -1.8251 3.2281 -2.1453 -0.6601 -3.9957 5.5409 4.3028 -4.2632 4.4663 5.6227 6.7772 -5.6017 1.9813 0.5535 -1.2937 -1.7938 -2.168 -3.1682 -0.8729 -3.5423 -4.0425 1.9219 1.9379 -0.1793 -4.7264 4.2437 4.6151 6.5819 1.2113 7.6585 6.7065 6.9336 -5.7876 -6.3999 -5.6757 0.5396 -0.0056 -1.8238 -3.5741 -1.4168 -0.1805 -0.2988 -4.2241 -5.1126 -0.343 -1.3079 3.0926 -4.4742 3.2646 -2.5039 -1.5103 1.2722 -2.5502 -0.7798 -2.5066 -1.5405 0.4979 -3.5713 -3.546 -2.2914 -1.0238 -1.5407 -1.1937 1.0147 0.2538 -1.8375 -0.7001 2.5629 3.0637 2.9047 2.3126 3.3137 2.1297 1.8685 3.1307 2.5388 -3.355 -2.5759 -4.3479 -2.9863 -2.5341 1.9925 0.666 0.8342 -1.1989 -2.4617 -2.4853 0.3008 -1.3575 -0.654 4.0737 2.3786 3.803 1.6692 1.4304 1.108 2.7185 3.4532 2.3959 1.6203 -0.7177 -0.3686 -1.018 1.3523 0.2291 0.7055 0.395 -0.0017 -0.3357 -0.0856 0.7823 0.2178 -0.4902 -0.5859 0.4646 -0.1265 -0.508 1.1859 0.599 0.4271 -0.3113 1.6016 0.9289 0.9538 -0.5356 -1.6953 0.4714 -1.8482 -2.7835 0.3185 -0.8413 -0.6595 0.9324 -1.1343 0.0751 -0.9457 1.0338 0.7295 0.0926 -0.4343 -1.2087 0.5569 1.1988 1.241 2.693 1.3778 1.6048 1.3777 -2.7449 -3.6271 -2.4068 -3.1667 1.1001 -0.9596 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032A205800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.2776 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.76 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18188763926130642907 11513181 2 18053113001159427172 12293681 25 17630622120072736774 12422481 6 18189358860916436785 12633257 1 18200324328069146026 13402501 40 18409450250156338025 14117953 113 18341903974102665919 14279260 333 17767393584087694358 14955137 171 18046358684768041947 16067689 391 17053036450946135014 16993438 75 18335986354839297097 19930381 70 17618785761013578169 20764821 26 18410291376324765704 21033648 144 18129093588720023606 25019877 29 17703804630380851879 25265897 201 17270362912809677191 35225 105 17825634868795711901 373842 8 17903911163584095426 437795 51 18190728745215248469 4409770 3 18337389323445334406 469060 322 16733274464899851255 5080951 261 18042380501137314400 508706 21 18336255795243823559 7237137 82 18262252057921047276 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 623.97 11.47 5.84 1.58 13.92 0.85 0.64 2.7 -1.9 -4.95 0.82 -1.52 -0.89 2.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1339.369 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 345.9 Conformer RMSD 7 2011.04.04 1.4 Diverse Conformer ID List 6 2012.02.08 1 70 23 6 94 106 16 18 85 60 38 63 89 93 28 49 19 40 4 99 58 25 37 48 30 78 15 59 98 11 102 101 41 104 14 46 80 77 87 21 100 108 96 32 8 20 76 55 17 10 74 81 69 92 91 79 90 45 36 62 56 65 33 105 31 54 73 29 5 53 42 64 66 43 107 97 71 75 84 12 22 2 68 88 86 9 39 47 51 50 109 83 3 13 95 52 57 61 27 34 103 82 7 67 72 35 44 26 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.24 10 0.08 11 0.42 12 0.65 13 0.12 14 0.62 15 -0.14 16 -0.04 17 -0.14 18 -0.15 19 -0.04 2 -0.36 20 -0.15 21 -0.15 22 0.14 23 0.14 24 0.57 25 0.34 26 0.08 27 -0.14 28 -0.15 29 -0.15 3 -0.36 30 0.14 31 -0.15 32 -0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 49 0.15 5 -0.57 50 0.15 54 0.15 55 0.15 6 -0.23 7 -0.62 8 -0.55 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 12 16 19 rings 6 10 13 17 18 20 21 rings 6 26 27 28 29 31 32 rings 6 6 7 9 12 14 15 rings 32 0 0 0 0 0 0 0 1 3