60189585 -OEChem-04262413583D 60 63 0 1 0 0 0 0 0999 V2000 0.5079 3.5324 -0.1806 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 0.6130 1.6545 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8673 1.3696 0.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -1.7141 -1.9835 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0100 3.2513 0.4114 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6023 -0.6042 -0.6337 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.9300 0.3889 -0.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 0.9238 0.1467 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0516 1.1095 -1.5021 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9188 -0.4067 -1.2586 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9918 1.7165 -0.5816 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1203 0.6753 -0.6780 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4891 1.4685 -1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0705 -0.6909 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5519 3.1074 -1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1446 -1.6950 -1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 0.7235 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3012 -1.7851 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0797 0.4284 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 -2.2103 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4729 -1.8306 1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3299 -0.8016 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 -2.1952 -0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4248 1.0306 1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8960 -2.7068 0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -2.6767 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -3.1885 1.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 2.4684 1.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2255 -3.1734 1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 -1.7367 -2.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2326 4.6087 0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 1.3624 -2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0521 -0.9406 -2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3631 1.7812 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 0.7960 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6008 2.4368 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1346 1.4547 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3778 3.8206 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1957 3.1082 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5157 -1.4117 -2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 -2.5508 -1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 -2.6430 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6425 -2.7283 1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 1.0143 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2117 -0.8295 1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7736 4.4184 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3215 0.6398 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1964 0.4033 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 -2.7307 1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6179 -2.6955 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6298 -3.5756 2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4475 2.5055 2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7296 2.8757 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0004 -3.5481 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8859 -1.0940 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6879 -2.7597 -2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3922 -1.3185 -3.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5112 5.1601 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0499 4.6866 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3203 5.0513 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 46 1 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 23 1 0 0 0 0 4 30 1 0 0 0 0 5 28 1 0 0 0 0 5 31 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 17 1 0 0 0 0 8 24 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 18 2 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 25 2 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 45 1 0 0 0 0 23 26 2 0 0 0 0 24 28 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 29 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 60189585 > 1 > 1 62 15 49 22 6 33 27 63 69 72 48 23 12 67 4 31 26 60 57 39 2 71 5 52 28 42 13 25 56 32 16 53 68 41 40 37 11 21 43 29 54 58 50 59 35 8 65 34 44 66 19 9 20 61 24 51 47 14 46 45 70 36 30 55 18 10 38 64 17 3 7 > 38 1 -0.68 10 0.41 12 0.33 13 0.3 14 -0.03 15 0.28 16 0.41 17 0.57 18 -0.15 19 0.62 2 -0.57 20 -0.14 21 -0.15 22 -0.14 23 0.08 24 0.3 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 -0.15 3 -0.57 30 0.28 31 0.28 4 -0.36 42 0.15 43 0.15 44 0.37 45 0.15 46 0.4 49 0.15 5 -0.56 50 0.15 51 0.15 54 0.15 6 -0.81 7 -0.47 8 -0.73 > 9.8 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 5 6 9 10 11 12 rings 5 7 9 10 13 14 rings 6 20 23 25 26 27 29 rings 6 7 14 18 19 21 22 rings > 31 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 03966B9100000001 > 89.3041 > 61.369 > 10074138 170 16751527208514323266 10369192 42 18194401332393874804 10382601 240 18340761632728529306 10675989 125 16175918517525077988 12156800 1 14494440324009892104 12160290 23 16763653730704872368 12422481 6 18197751415611352794 12553582 1 18267018354459086095 12633257 1 18269278950719065475 12788726 201 17974582303280847703 13009979 54 17541375744525241202 13140716 1 18337104554307822439 133893 2 17909224175351305902 13583140 156 18044918113301431966 13726171 33 18051994536247460780 14790565 3 18121217855223005540 15420108 30 18201995590423812071 1813 80 16700912470429871182 18785283 64 18412537700397832128 20028762 73 17691968584590451559 20691752 17 18113888373199074287 20775438 99 8357681920867498473 21033648 29 16484989238896033515 22182313 1 18336537253246536765 23419403 2 17909587096014805554 23559900 14 17895194346761794543 3411729 13 18343582975059354345 392239 28 18260821575407047050 5104073 3 18411428285229632427 5265222 85 17834123318086451612 56638632 33 16667094675024663211 57724786 102 18130795525519731617 6823239 73 18334579018684425939 > 593.68 10.05 4.92 1.78 9 3.1 0.31 1.1 -2.68 -7.41 -1.38 -1.1 -0.63 2.35 > 1273.341 > 330.6 > 2 5 10 $$$$