35370 -OEChem-03192406343D 32 33 0 1 0 0 0 0 0999 V2000 0.9179 0.5315 1.0162 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 3.2516 0.6483 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3993 -2.8368 0.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0002 -0.0735 -0.2948 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9903 -0.5506 0.2031 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 -1.0751 0.0188 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1862 -1.4472 0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5937 -0.8733 -0.1225 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7139 -0.6970 -0.2456 N 0 5 0 0 0 0 0 0 0 0 0 0 2.4910 -0.1125 -0.6492 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4293 -0.6519 0.3715 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1682 -0.7776 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 0.9803 0.3408 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7880 2.3039 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5482 0.7051 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8206 -1.6939 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8552 0.9375 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7898 -0.2184 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4299 2.2977 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9649 0.2740 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 -1.5024 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6532 -0.2222 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 -1.8182 -1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8723 1.1458 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 2.2269 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 2.6841 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 1.5458 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8003 -2.2562 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6725 2.8968 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9504 2.3326 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6564 3.0728 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1431 2.5525 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 29 1 0 0 0 0 3 16 2 0 0 0 0 4 18 2 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 M CHG 2 8 1 9 -1 M END > 35370 > 0.6 > 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 > 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 > 4 > 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 > 0 > 0 > 0 > 0 > 1 > 3 > 00008A2A00000001 > 37.9199 > 40.601 > 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 > 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 > 717.297 > 193.1 > 2 5 10 $$$$