16728078 -OEChem-03252319563D 54 57 0 1 0 0 0 0 0999 V2000 -4.9619 0.8092 -0.3001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7127 2.2999 1.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8326 2.2657 -0.8796 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9144 2.0850 1.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7447 -0.0247 0.5651 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 2.1882 -0.5691 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8848 -3.1940 -0.8398 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3527 -3.3146 0.0982 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9832 -1.8362 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4405 -2.2411 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6259 -0.6896 -0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 -1.0225 0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 0.1993 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5819 0.0998 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2075 -3.6069 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 -4.7102 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0194 -0.5107 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5602 1.2325 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 -1.0427 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3897 1.1730 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6343 0.5131 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 1.3607 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 0.0301 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7779 1.1393 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0052 1.9440 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 2.2163 -2.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4828 -0.5859 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8043 3.2232 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -3.9354 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2386 -3.2287 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5705 -1.9969 -2.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -1.5359 -1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9674 -2.6429 2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5473 -1.9655 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 -3.0029 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0384 -3.5124 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1851 -4.6561 0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3251 -4.8596 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 -5.4947 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4185 -4.8465 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6059 -1.1684 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 -1.9116 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4086 2.8037 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6764 1.7111 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 2.7081 1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1802 3.1126 -2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1437 1.3379 -2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7018 2.2088 -2.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5455 -0.5517 -0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3237 -0.0070 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1944 -1.6296 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4075 3.9887 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3687 2.8307 1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8729 3.6822 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 25 1 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 18 1 0 0 0 0 4 45 1 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 24 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 20 2 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 16728078 > 0.8 > 1 2 4 6 3 5 > 25 1 -0.36 10 0.14 11 -0.14 12 -0.14 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.08 23 0.08 24 0.08 25 0.56 26 0.28 27 0.28 28 0.28 3 -0.36 4 -0.53 41 0.15 42 0.15 45 0.45 5 -0.36 6 -0.36 9 0.14 > 4.4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 5 1 2 21 22 25 rings 6 11 13 17 18 21 22 rings 6 12 14 19 20 23 24 rings > 28 > 2 > 0 > 0 > 0 > 0 > 1 > 9 > 00FF400E00000001 > 124.6337 > 45.834 > 10382601 240 18122631552403322563 1100329 8 18411695504682256112 11513181 2 17845928512266590583 11578080 2 16842753022124023874 12236239 1 18413105035207206361 12422481 6 17830434099812435162 12592029 89 18338520729452628555 12788726 201 18051407675762936895 13140716 1 18335693962240609194 138480 1 17618503186198373955 14178342 30 17975402831303296528 14790565 3 18410296882647217820 14840074 17 18113625555945107660 14955137 171 18263097555796476184 15420108 30 16979011800519933272 16945 1 18264197020332501739 17138139 8 17842524557806088183 17492 89 18195807595065397670 18681886 176 18341325617943337680 19591789 44 18409445860589017614 20691752 17 18191868912148795199 20739085 24 18114186298090348236 20775438 99 15969014162634696223 21421861 104 17696205707762158001 23557571 272 17838909470568262900 23558518 356 18118124911928563414 23559900 14 17632587028613111228 23598288 3 18128815437557513583 25147074 1 18042397114503254024 3060560 45 18336268929612582246 3380486 145 16538215308411456057 350125 39 18263645246089985807 3633792 109 18266999761524504501 394222 165 18337387150049374107 404807 14 15116513882758941342 469060 322 15937240269445588258 474 4 18408886200559134393 484989 97 18192984049511399703 6034566 193 17099760592705642228 7164475 11 18051131690038916494 8272917 22 18193840341071361265 9981440 41 17548405364606004232 > 541.01 8.1 4.69 1.32 1.7 4.52 0.4 -5.7 -0.6 -0.39 -0.36 -0.16 -0.3 -1.35 > 1180.829 > 294.5 > 2 5 10 $$$$