228864 -OEChem-03292410373D 50 53 0 1 0 0 0 0 0999 V2000 -5.3503 -0.1358 0.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7712 -0.6703 -1.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1203 -0.2368 0.1360 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2223 0.9072 -0.3845 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1110 0.9958 0.3589 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8805 -0.3564 0.1665 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3578 -0.0083 -0.7602 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3843 -1.5622 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1533 2.1142 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 -1.5740 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2242 -0.2872 0.9407 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5113 1.5265 -0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9608 2.1931 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4908 -0.1142 1.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3338 2.2195 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 0.8871 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0703 -1.5696 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6025 -0.6901 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8298 -1.7764 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1564 0.7705 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6905 -0.5706 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8526 -2.0620 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 0.7062 -1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0759 1.1448 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1054 -0.4612 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1543 -0.3513 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2638 -1.7347 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9645 -2.4068 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8205 2.8897 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2246 2.5700 0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0932 -1.6273 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 -2.4993 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 -0.0730 1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3031 1.9225 -0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7555 1.8374 -1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4406 3.1328 0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 2.1494 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0627 0.7930 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0983 -0.9684 1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6135 -0.0990 2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2224 2.4251 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9296 3.0381 0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4697 -2.4530 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8033 -1.4877 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1510 -1.9408 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4801 -2.6526 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6854 1.6319 -0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8624 -2.0270 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0897 -2.7587 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8299 -2.4159 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 20 2 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > 228864 > 0.6 > 1 4 3 2 > 12 1 -0.57 11 0.14 15 0.14 16 -0.28 18 0.45 19 0.06 2 -0.57 20 -0.14 21 0.49 22 0.06 47 0.15 7 0.06 > 2.8 > 6 1 1 acceptor 1 2 acceptor 5 3 4 7 9 12 rings 6 11 16 17 19 20 21 rings 6 3 4 5 6 8 10 rings 6 5 6 11 13 15 16 rings > 22 > 6 > 0 > 0 > 0 > 0 > 1 > 24 > 00037E0000000001 > 60.536 > 30.563 > 10366900 7 17967252009265647345 10498660 4 17677041356975289092 10967382 1 18336258050086005153 11089746 13 12468636153174610934 11615757 297 18272652354759848401 12011746 2 18260830397179675607 12236239 1 17775570862025549505 12403259 226 18411408514714894605 12403259 415 18334287665499569437 12553582 1 18339912758259725414 12916754 54 18272650186139006233 13140716 1 17903347448751578696 13167823 11 18201716310159350895 13224815 77 18040997327861405752 13288520 33 18272655631730152853 13533116 47 17916866953500542569 13862211 1 18408877447337047034 13944108 23 16097665188218244573 15196674 1 18408599236514219784 15536298 74 18341043111831525720 15848702 151 17988932136624246279 16752209 62 18337947888084113896 16945 1 18263358243231850648 17349148 13 17561084726184807367 1813 80 17702962361217833516 18186145 218 18343013393745116737 19591789 44 18409442570707365851 19784866 240 17917720101377136884 19862831 5 18410011009834589880 200 152 17918274263816960025 20028762 73 18059285565223710351 20645477 70 18341328976744847788 20871999 31 18261396620093270716 21267235 1 18410580586532184746 221357 26 18410853252552089981 221490 88 18337110171576198699 2215653 11 18411692176119642037 22182313 1 18190718951487130444 22393880 68 18335692819499590589 23522609 53 18194996043308865173 23559900 14 18340197591679653352 2871803 45 18261386775727599952 296302 2 12251903693872303400 3004659 81 18115027386643306602 3323516 105 18409162212443062752 335352 9 18266170643957769053 350125 39 18336548223031152405 4280585 95 17404022527185330798 465052 167 18202286943482340839 474 4 16515980258567502332 4990 188 18342176644274905614 5104073 3 18337382764819401113 59755656 215 18335979792683293191 7364860 26 18270958067998859104 9709674 26 18335979886676590883 > 441.01 10.68 2.28 1.06 0.38 0.46 0.15 -3.64 -2.89 0 -0.15 0.02 -0.13 0.19 > 945.268 > 242.4 > 2 5 10 $$$$