60125931 -OEChem-03282416123D 45 46 0 1 0 0 0 0 0999 V2000 1.3980 2.6148 -0.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7449 -1.4652 -0.6825 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0031 -1.7086 0.9627 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4504 1.2430 1.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4085 3.2058 0.6019 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 -3.5707 0.2535 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0697 0.4836 0.6271 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9091 -1.0387 0.4008 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7037 1.3738 -0.5656 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5182 -1.5186 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 1.0126 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0470 -0.9526 0.1982 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6948 -1.0953 0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 1.6331 -0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6239 0.4789 0.0096 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1422 1.2848 -1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6601 1.2580 -1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 2.3954 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 0.4313 1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3054 0.7197 -2.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5760 -0.9595 2.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1745 -2.7613 -0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0337 -3.0644 -1.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4659 0.7706 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2259 -1.5367 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 0.9601 -1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5292 -2.6171 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -1.2456 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0064 -1.4542 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 2.0599 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7127 0.3843 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4569 2.3327 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6782 0.8828 -2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 -0.5819 1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4237 0.9471 1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6565 -0.3116 -2.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2347 0.7323 -3.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 1.3264 -3.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4263 -0.6988 2.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 -1.1166 2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8208 -1.7620 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8907 2.1001 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 -2.9322 -2.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3726 -4.1030 -1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 -2.4113 -1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 8 1 0 0 0 0 2 22 1 0 0 0 0 3 12 1 0 0 0 0 3 41 1 0 0 0 0 4 15 1 0 0 0 0 4 42 1 0 0 0 0 5 18 2 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 14 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 18 1 0 0 0 0 11 19 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 21 2 0 0 0 0 14 17 2 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 60125931 > 0.6 > 2 7 5 3 6 4 1 > 30 1 -0.43 10 0.14 11 -0.12 12 0.42 13 -0.28 14 -0.29 15 0.28 16 0.14 17 -0.28 18 0.71 19 -0.3 2 -0.43 20 0.14 21 -0.3 22 0.66 23 0.06 3 -0.68 30 0.15 34 0.15 35 0.15 39 0.15 4 -0.68 40 0.15 41 0.4 42 0.4 5 -0.57 6 -0.57 7 0.14 8 0.28 9 0.42 > 3.2 > 7 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 5 1 7 9 11 18 rings > 23 > 5 > 0 > 1 > 0 > 0 > 1 > 1 > 039572EB00000002 > 58.5795 > 35.524 > 10863032 1 18273498966366365025 10906281 52 17678749057995309485 11640471 11 17203603809059722889 11680986 33 18339075991045233647 12553582 1 17836649621527110670 12633257 1 18114450197955317513 13140716 1 18261936536179925056 13149001 5 18045493123517323558 13583140 156 17346308336918321713 14223421 5 18335699464140888993 14863182 85 17901970843324989471 15309172 13 18195519522501689112 16945 1 18336819801896590045 17357779 13 17983854484980560846 18915476 22 18342735225914258142 20600515 1 16589424405234597319 20691752 17 17240768363425798411 22182313 1 18336260146130259375 229495 10 18130500907837112743 23419403 2 18336832991809591854 238 59 17757786209563982229 2748010 2 18262509286958071567 35225 105 17198261453911759910 59554788 248 18193815236808284972 6287921 2 18265350558459662159 6992083 37 17254560916151520064 81228 2 17603874390465157995 84936 31 17989487407318781566 9709674 26 18336815408498292477 > 438.11 6.15 3.65 1.93 1.89 0.93 -0.72 0.1 0.95 -4.1 -0.56 0.55 0.23 2.39 > 905.39 > 249.2 > 2 5 10 $$$$