70289502 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 8 8 8 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 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 16 16 17 18 19 20 20 21 21 21 22 22 22 23 23 23 24 24 10 19 13 21 17 22 15 35 15 19 8 9 25 26 10 27 28 11 15 29 30 12 31 13 14 16 18 32 17 33 18 34 20 23 24 36 37 38 39 40 41 42 43 44 45 46 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 9 7 15 11 12 31 3 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 -0.7332 1.1814 -3.1671 4.4431 4.8553 -1.9534 1.7724 1.2564 2.6219 0.371 2.1691 0.7792 0.3376 -0.1053 4.0772 -0.9885 -1.8729 -1.4313 -1.8424 -2.9102 1.8989 -4.017 -2.6715 -4.0708 0.9269 2.3334 2.0979 0.6885 0.9243 0.0495 2.8323 0.2237 -1.3348 -2.0645 5.3982 2.5552 2.5147 1.2062 -4.1322 -3.68 -5.0086 -1.8292 -2.4503 -3.5442 -4.8871 -4.2485 2.7669 -2.3996 -2.6511 1.7309 -0.2669 2.9484 1.3475 2.3568 0.2701 3.4119 -0.9222 -1.382 -2.1004 -1.09 0.5129 -2.527 -2.2353 -1.5168 2.5954 1.9103 -3.6284 -2.3178 1.519 1.6675 0.884 1.8615 2.8545 1.8325 3.9446 4.1636 -1.6488 -0.5324 -3.0858 -1.2553 1.9056 -3.7049 -3.6591 -4.4759 -1.2339 -2.7916 -2.724 0.8226 2.4013 1.0246 1.17 1.9474 0.7392 1.6679 -0.2557 0.1045 -0.8871 -1.2042 0.4976 -0.53 -0.1376 0.1196 -0.5723 -0.4722 0.6391 -1.5105 -0.3587 0.7118 -0.3267 -1.4378 -0.0387 0.7418 1.5791 -1.3523 2.1678 0.1152 1.0201 1.2876 -1.0259 -1.307 0.9007 -0.6105 -1.036 -2.3842 1.5777 -2.2787 -0.0353 2.4503 0.675 1.5887 -1.458 -2.2805 -1.1276 2.2383 2.7772 2.608 0.6294 -0.9178 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0430885E00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.5492 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.583 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18053960720461817812 1100329 8 18411705404171059497 11578080 2 16085604765341361332 12156800 1 18053065610764687481 12293681 4 18049160274443934994 12422481 6 18055662700427074115 12633257 1 16964645546741127817 12788726 201 18265049318402164560 13140716 1 18340476838159298152 14117953 113 17476630989548895997 14251751 93 18412830157547896384 14866123 147 18192427477452524434 17357779 13 18129090307005988837 17492 54 18338504250058928221 19591789 44 17762627187937082798 19930381 70 16539887222815147703 20600515 1 17464518073302971692 21041028 32 18052260879610931695 21236236 1 18270684281214061700 23419403 2 17059483175134056920 238 59 17760915248106152717 2818148 4 18337944585048788218 3052486 1 18337382824980435256 469060 322 17822288019920262493 6438718 38 18059584623584617868 81228 2 18267582597276713048 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 458.69 6.78 5.01 1.5 2.53 0.04 0.38 1.28 -0.86 -2.13 0.87 -0.6 -0.64 -1.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 939.936 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 14 30 35 24 25 27 16 3 42 23 7 12 37 1 29 8 4 40 22 9 31 20 32 15 41 36 33 28 26 11 18 17 43 39 13 10 34 21 38 5 6 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.43 10 0.28 11 -0.18 12 0.03 13 0.08 14 -0.15 15 0.71 16 -0.15 17 0.08 18 -0.15 19 0.71 2 -0.36 20 -0.12 21 0.28 22 0.28 23 0.14 24 -0.3 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.5 4 -0.65 45 0.15 46 0.15 5 -0.57 6 -0.57 7 0.14 9 -0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 15 anion 6 12 13 14 16 17 18 rings 24 0 0 0 1 0 1 0 1 1