190373 -OEChem-04262422223D 51 54 0 1 0 0 0 0 0999 V2000 -1.3784 0.3058 -1.3274 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8503 0.1844 0.4769 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 2.6345 0.0277 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 -4.5836 0.8211 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 0.9159 2.3785 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8491 -1.0578 -1.1952 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 4.5720 1.1432 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7931 0.3300 -0.8904 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2857 -2.4625 0.0919 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1591 -0.2033 -1.8092 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.0307 4.5667 -1.1339 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5272 -1.7430 -0.0048 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9279 -2.4246 -1.1856 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5561 -0.2186 0.0078 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3245 -1.5842 -2.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 0.4474 0.9287 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9002 0.3993 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0170 0.0705 -1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 -3.6280 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 1.9152 1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0549 0.6335 1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -0.0212 -1.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0654 -3.6034 1.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9055 -0.3149 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3136 0.5480 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4296 0.2218 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1842 0.1867 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 3.9764 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 0.1268 -1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0237 -0.1899 3.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3121 -2.2180 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3360 -3.3631 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0114 -1.5777 -3.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6147 -2.0251 -2.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -0.1024 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 2.3502 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8116 1.9976 1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -0.2779 -2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7634 -3.4059 2.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 -2.8326 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5653 -4.5743 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1978 0.7310 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0308 -0.2086 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2680 -0.1567 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2126 1.2783 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7753 -0.1398 -2.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 0.1964 4.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 -0.8833 3.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -0.7170 3.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 5.5568 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 4.0305 -1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 4 19 2 0 0 0 0 5 21 1 0 0 0 0 5 30 1 0 0 0 0 6 24 2 0 0 0 0 7 28 2 0 0 0 0 8 29 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 28 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 29 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > 190373 > 1 > 2 36 52 58 31 16 47 43 57 27 25 11 24 51 65 49 44 14 8 37 60 18 17 21 41 13 39 45 7 38 5 28 63 50 53 19 56 48 34 10 62 9 20 3 26 59 61 32 12 30 33 54 55 6 15 35 23 29 64 40 1 42 46 22 4 > 37 1 -0.26 10 -0.49 11 -0.8 12 -0.05 13 -0.05 14 0.65 15 0.46 16 0.14 17 -0.14 18 0.1 19 0.57 2 -0.43 20 0.28 21 0.08 22 -0.15 23 0.06 24 0.66 25 -0.15 26 0.09 27 0.06 28 0.78 29 0.42 3 -0.43 30 0.28 31 0.1 32 0.1 38 0.15 4 -0.57 42 0.15 46 0.06 5 -0.36 50 0.37 51 0.37 6 -0.57 7 -0.57 8 -0.57 9 -0.36 > 8.8 > 9 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 1 10 14 16 17 18 rings 6 17 18 21 22 25 26 rings 7 1 9 10 12 13 14 15 rings > 30 > 0 > 4 > 0 > 0 > 0 > 1 > 2 > 0002E7A500000002 > 115.0353 > 46.713 > 10006869 2 18053383194106857501 10930396 42 18194658549590282032 11421498 54 18187651275670017665 11578080 2 17753899307501048453 11582403 64 16190789751260264752 12788726 201 18411422795781437920 13140716 1 18195815282929730780 13149001 5 18121214552692815559 133893 2 17170404996178300722 14022347 108 18339071704704860800 14955137 171 18267039412910091289 15439362 3 17254269026243912780 16945 1 18041550421207897719 17980427 23 17046238127284663781 20600515 1 18195791084678108808 20642791 178 17830736457036540434 20691752 17 18270385174884488755 20905425 154 18055919796905713463 21285901 2 17917164826625557604 21421861 104 17977400334703668675 229495 10 15017766773047332296 23419403 2 17131539553501561056 23559900 14 17836643398377948895 283562 15 18340215085276674113 3178227 256 18192171467542153259 394222 165 17335084264529318648 5845 1 11500798580555591164 81228 2 18200869690131756640 > 555.49 6.49 4.85 2.21 2.52 1.6 0.87 0.9 -1.85 -2.99 1.41 1.57 -0.42 -0.48 > 1205.037 > 299.9 > 2 5 10 $$$$