713576 -OEChem-04192422593D 43 45 0 0 0 0 0 0 0999 V2000 -0.5949 2.0369 0.0489 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5362 1.5102 -0.3816 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6364 -2.2237 0.2433 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2314 -2.7328 -1.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 2.6425 0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0643 -0.2465 -0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4587 0.4015 -0.0919 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6673 0.1766 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4809 -0.7009 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 0.0364 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 1.4071 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3867 2.2604 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7912 0.2027 1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9722 -0.3842 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8707 -0.5053 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 0.4742 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 -1.9007 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 1.4504 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 -3.5852 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8353 1.0541 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 -3.7286 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 1.8121 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9977 0.8906 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4194 -0.3479 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6081 -0.9507 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4556 -1.6426 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5469 2.6101 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3104 3.1374 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 0.5381 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5784 0.8984 2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0282 -0.7905 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9519 -0.3654 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1512 -1.4140 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8285 0.2302 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 -0.5368 -0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3131 -4.2352 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2116 -3.8611 -0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7410 -4.7602 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1434 -3.0719 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2602 -3.4321 1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9968 2.8822 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0568 1.1024 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8123 -1.3468 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 20 1 0 0 0 0 6 24 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 21 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 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 713576 > 0.8 > 1 37 10 36 43 24 9 31 22 16 21 32 19 45 40 33 5 15 29 17 39 20 42 11 13 34 25 27 46 12 8 35 44 6 28 4 30 38 18 3 14 23 41 7 2 26 > 25 1 -0.08 10 -0.18 11 -0.14 12 0.46 15 -0.09 16 0.1 17 0.81 18 0.71 19 0.28 2 -0.56 20 0.05 22 -0.15 23 -0.15 24 -0.01 3 -0.43 35 0.37 4 -0.57 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.28 7 -0.49 8 0.28 9 0.18 > 6.8 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 8 13 14 hydrophobe 5 1 10 11 15 16 rings 5 6 20 22 23 24 rings 6 2 8 9 10 11 12 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 000AE36800000001 > 55.5862 > 45.733 > 10050765 1 18193837042821645773 10493431 412 18410291445550378254 10906281 52 18058470844592903732 1100329 8 18268148840958184880 11036077 3 18409171025879731318 11578080 2 17024859356554575239 11963148 33 18261667190671484563 12107183 9 17690843354508252656 12236239 1 17894910741539495836 12592029 89 18409168783811721298 12644460 14 18335984164343101523 12838862 33 18338496622075742728 13140716 1 18122916584150829721 13533116 47 17704358745485317340 138480 1 17833547899768668386 13862211 1 18411697694635730277 14022349 108 18339365145618934379 14028597 1 17846230916359679219 14784336 7 18059565962321053409 14790565 3 18410579495895860844 14866123 147 18339077219575484482 15042514 8 18194404613817057631 15099037 51 18341613741323726220 15196674 1 18411418376012209548 15927050 60 18411136961339965406 17859628 97 18408884057771601106 19591789 44 18339359798452988611 20028762 73 18200591531160195959 21033648 29 18340753910183120504 21236236 1 18270682107712735655 21267235 1 18411144657514528245 21279426 13 18268713805525529612 21360443 120 18187368706358010402 21478907 32 17765148767263078063 23366157 5 17970352511881572746 23402539 116 18201433713937908245 23419403 2 17535736408792578271 23558518 356 17907573984312156054 23559900 14 17905318533861139243 25147074 1 18058158437546200013 3004659 81 18408043992839845124 3178227 256 18338529637420658993 3298306 158 18408321056051569518 335352 9 18340768233908894228 338550 245 18335143115815972102 350125 39 18411138064824222349 3680242 22 18336824200576240778 38695281 34 18273496758147137487 404807 14 15045031384720186830 474229 33 18410857685353783333 5104073 3 18191599553796618113 5265222 85 18264220278255948676 59755656 215 18335701620003585727 6138700 20 18339083675506968182 7226269 152 17917997187108839704 9709674 26 18197782318212114342 > 463.43 12.35 3.56 0.83 3 3.61 -0.2 -4.52 -0.58 2.22 -0.36 -0.65 0.21 -0.49 > 984.003 > 262 > 2 5 10 $$$$