35370 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 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 9 -1 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 10 10 10 11 11 12 12 13 13 14 14 15 15 17 17 19 19 19 11 13 14 29 16 18 11 15 16 8 10 16 18 28 9 12 13 20 12 21 22 23 14 24 25 26 17 27 18 19 30 31 32 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 10 6 12 13 20 1 1 11 1 5 12 21 1 1 13 1 10 14 24 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 0.9179 1.434 -1.3993 -5.0002 -0.9903 3.3762 -3.1862 4.5937 5.7139 2.491 0.4293 1.1682 2.1078 1.788 -1.5482 -1.8206 -2.8552 -3.7898 -3.4299 2.9649 0.6659 0.6532 1.2519 2.8723 0.9645 2.6654 -0.8711 -3.8003 0.6725 -3.9504 -2.6564 -4.1431 0.5315 3.2516 -2.8368 -0.0735 -0.5506 -1.0751 -1.4472 -0.8733 -0.697 -0.1125 -0.6519 -0.7776 0.9803 2.3039 0.7051 -1.6939 0.9375 -0.2184 2.2977 0.274 -1.5024 -0.2222 -1.8182 1.1458 2.2269 2.6841 1.5458 -2.2562 2.8968 2.3326 3.0728 2.5525 1.0162 0.6483 0.445 -0.2948 0.2031 0.0188 0.075 -0.1225 -0.2456 -0.6492 0.3715 -0.9488 0.3408 -0.3432 -0.0156 0.2554 -0.1879 -0.1449 -0.4216 -1.5597 1.022 -1.7428 -1.2788 1.1087 -1.0581 -0.8757 -0.056 0.1093 1.1378 -1.3841 -0.4338 0.3692 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00008A2A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.9199 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 18411134710955514858 10608611 8 18339078310575733705 12236239 1 17240484688861673911 12403259 226 18410289250695638901 12403260 363 18411412917261536351 124424 183 18411140233914335238 13134695 92 17418086637812804544 13140716 1 18266470978088540043 15042514 8 18262806301860448827 15099037 51 18410293596812327807 15196674 1 18337954601360460549 15219456 202 18268993257340307523 15375462 6 17978512262501505358 16945 1 18341066154362613211 17802600 8 18409164407303317453 17804303 29 18408608079835967183 18186145 218 18410566280592214229 200 152 17275101721862267999 20233049 118 18261955150541370164 21267235 1 18409457980944522347 21501502 16 18268996560265110095 21524375 3 18187365385767723523 221490 88 18265058109751716050 23175994 123 17632300064182496696 23366157 5 17969780976890121348 23402539 116 18270112414153861252 23557571 272 18271532983899595476 23559900 14 18340761645423423304 23622692 118 17985817357664415398 2748010 2 18049728713354737995 3004659 81 18115029585672012334 3084891 72 18195524796752832834 3286 77 18408884057270525997 335352 9 18410293605871403831 350125 39 18408609141294444761 351380 180 18412541020481431103 5104073 3 18339082704279721203 58051976 100 18334575771599862351 69090 78 18342453759955087639 7364860 26 18269273633196098808 74978 22 18408885178246265010 81228 2 17842018597509862296 8809292 202 18409452522067482515 93112 12 18409450327270421007 9709674 26 18194399115915936459 9981440 41 17103983868317755572 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 342.63 8.65 2.61 0.77 3.71 1.22 -0.02 -1.24 -1.16 -0.47 0.32 0.15 0.07 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 717.297 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 193.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 38 46 42 53 24 26 36 43 4 41 52 10 37 48 47 6 50 49 35 30 40 23 45 33 51 34 25 20 9 19 54 32 16 21 7 39 15 44 12 31 2 28 8 11 3 5 13 27 17 29 22 14 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.56 10 0.25 11 0.58 13 0.28 14 0.28 15 -0.04 16 0.69 17 -0.12 18 0.62 19 0.14 2 -0.68 27 0.15 28 0.37 29 0.4 3 -0.57 4 -0.57 5 -0.47 6 -0.56 7 -0.49 8 0.69 9 -0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 10 11 12 13 rings 6 5 7 15 16 17 18 rings 19 3 3 0 0 0 0 0 1 3