69221797 -OEChem-05102404433D 53 57 0 0 0 0 0 0 0999 V2000 -2.7199 0.7640 2.5914 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9244 0.9146 0.9067 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1827 1.2566 0.6895 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1864 -0.1041 0.6951 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0730 0.8903 -2.8987 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0023 -2.4029 0.7284 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3842 0.6590 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 0.7381 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0862 1.7472 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1068 -0.4461 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 0.7815 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2119 0.8583 -1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7955 -1.8391 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3256 0.7712 -2.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 3.1579 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2801 0.7504 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 2.1124 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4809 0.9011 -0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5604 0.7949 1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8280 3.9719 0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6620 0.8701 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8227 0.8470 -3.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9597 3.4423 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2989 -2.5167 -1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7011 -3.7092 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 -4.3370 1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -3.8591 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -4.4742 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6557 -4.2179 1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 0.6863 3.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9987 0.9912 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2979 0.7389 -3.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0895 3.5714 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 0.6897 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9328 1.6552 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3096 0.9597 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7276 5.0496 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7703 0.8758 -4.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6592 4.1332 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9329 -2.0300 -2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0918 -5.3926 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 -3.8527 2.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3408 -4.4245 -2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8871 -5.5206 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8840 -4.7220 0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2651 -4.6745 2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9545 -3.1685 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8501 0.6717 4.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9040 1.5724 3.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9899 -0.2468 3.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9276 1.0180 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0473 0.0993 -0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9626 1.9182 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 30 1 0 0 0 0 2 21 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 10 2 0 0 0 0 5 12 2 0 0 0 0 5 22 1 0 0 0 0 6 13 1 0 0 0 0 6 25 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 13 24 2 0 0 0 0 14 22 2 0 0 0 0 14 32 1 0 0 0 0 15 20 2 0 0 0 0 15 33 1 0 0 0 0 16 19 2 0 0 0 0 16 34 1 0 0 0 0 17 23 2 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 27 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 28 2 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 69221797 > 0.8 > 8 28 12 11 3 16 25 17 13 34 24 5 27 18 14 19 4 31 22 32 20 23 26 33 30 6 29 15 9 2 21 7 10 1 > 40 1 -0.36 10 0.23 12 0.31 13 0.36 14 -0.15 15 -0.11 16 -0.15 17 -0.18 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 0.08 22 0.16 23 -0.15 24 -0.15 25 0.17 26 0.14 27 -0.15 28 -0.15 3 0.6 30 0.28 31 0.28 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.71 40 0.15 43 0.15 44 0.15 5 -0.62 6 -0.62 7 -0.05 8 0.05 9 -0.2 > 5 > 11 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 3 4 7 9 10 rings 6 11 12 16 18 19 21 rings 6 3 9 15 17 20 23 rings 6 5 8 11 12 14 22 rings 6 6 13 24 25 27 28 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 04203DA500000008 > 109.355 > 55.97 > 11370993 70 18338233872776310201 11421498 54 17486460936616685799 114674 6 18189338970279381579 11513181 2 17983869044735630878 11578080 2 13519774930137886336 11640471 11 17632574980665745780 1200032 147 16484204307531022465 12156800 1 17042089055532456836 12160290 23 17831564745900641934 12422481 6 17901402391180930595 12788726 201 17411035645784470510 13533116 47 18267033769602749425 13583140 156 18269271258248242949 13911987 19 18046091297299931910 14787075 74 17555439979574703037 15219462 58 17979957923256837961 15297060 5 16610900083301666051 17138139 8 17194275694222831391 18603816 31 15076428149895203400 19319366 153 17917422163975552945 19930381 70 18264485101232898481 20600515 1 16399188187170054546 21133410 38 18200046165652788547 21756936 100 17770216369432857416 229495 10 18129080248420084501 23419403 2 12554876322029534220 244849 19 17971738996535095477 25222932 49 17845652677177576583 283562 15 17039771337463071992 35225 105 17767699612389446599 4340502 62 18340208587470846097 4409770 3 17694213774591275946 469060 322 16740000431025505400 474 4 18201717392359636928 57527295 17 17396673425280604629 5895379 119 15176772063130922930 59755656 520 18198334251268979348 86090 222 17896906278251308123 > 606.3 7.15 5.87 2.73 5.99 8.38 -0.67 -7.4 2.5 -4.52 1.39 1.62 -0.63 1.95 > 1358.072 > 322.5 > 2 5 10 $$$$