21374294 -OEChem-04192420393D 44 46 0 0 0 0 0 0 0999 V2000 5.8728 -0.7792 0.6334 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3845 -0.2760 -0.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 -1.4834 -0.6715 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1813 2.9618 0.6487 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1371 1.6015 0.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 0.7131 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 2.2450 0.2447 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4401 -0.0489 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 -0.8911 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2992 0.4560 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 -0.3684 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 -1.0404 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 -0.9620 0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4446 2.0346 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 1.3183 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7002 -0.6494 -1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9507 -0.5897 -0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 -0.4915 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1234 1.1570 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0448 -0.0370 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2207 -0.7379 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4962 0.9105 -0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 -1.1873 2.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2967 -0.3679 -1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8134 -1.5912 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1072 -1.8967 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0035 -2.0606 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4713 -0.5320 -2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 3.1970 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2197 -1.0354 1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7098 1.8927 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6110 -1.4617 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1331 1.4585 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5306 -2.0113 2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1389 -1.4389 2.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 -0.2879 2.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7496 0.5242 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9439 -1.2244 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2640 -0.2279 -2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0817 -2.3523 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9739 -1.6416 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8775 -1.1637 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9659 -1.8367 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4716 -2.8962 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 11 2 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 12 27 1 0 0 0 0 13 23 1 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 30 1 0 0 0 0 19 22 2 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 21374294 > 0.8 > 2 5 6 4 3 1 > 32 1 -0.28 10 0.12 11 0.62 12 -0.1 13 -0.04 14 0.69 15 0.62 16 -0.15 17 -0.04 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.18 24 0.18 25 0.28 27 0.15 28 0.15 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.57 5 -0.57 6 -0.24 7 -0.49 8 0.03 9 -0.05 > 4.4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 1 9 13 16 17 rings 6 10 18 19 20 21 22 rings 6 6 7 8 11 14 15 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0146255600000002 > 88.5564 > 45.674 > 10 15 18339913901538723776 10595046 47 17240765043236737084 106641 1 18202275936082320546 11315181 36 16226057699465751695 11646440 116 17847063289500899091 11796584 16 17458349623628877066 11963148 33 18410570695387221479 12166972 35 18113903779573767429 12236239 1 17895195455364211110 12516196 113 18343582940726074065 12616971 3 17632289116791180021 12623949 98 17059510521317704334 12788726 201 18335985255718202704 13140716 1 18271237348062457114 13668630 136 18272656744322166791 13673619 4 18335422392091570093 13685833 64 18413672426515150475 13782708 43 18260543459716902779 13862211 1 18411700971769669039 14123256 34 18343869922119968047 14251764 18 18113057134029180027 14294032 229 16299773259108895573 14931854 50 17967250866899844099 15183329 4 16515683329670751579 15927050 60 17694783317398864692 17492 89 18120934993525590458 18222031 100 18272367560047672304 18681886 176 18409731768689214164 20028762 73 18131069372482031239 21033648 29 17202184249749434432 21049683 271 18336270136478118836 21150785 3 17530967998772193006 21267235 1 18343588442552748141 23522609 53 18044968751478068021 23536379 177 16443346438315204468 23559900 14 17530970236687550153 23569914 152 12617472562876881451 23569943 247 17414176615519794054 2747138 104 18131071545254648866 3004659 81 18260548939298554876 335352 9 18410292506913780893 3411729 13 18268701896330739376 34797466 226 17489594472548979068 3633792 109 15430308110535848751 439807 62 17894346675284747131 465052 167 18342178877251834622 5104073 3 18413668011468729737 59682541 35 18130779088911615378 59682541 52 16153705422925719178 59755656 215 18409170995530533047 8863177 126 18189342440913585435 > 495.76 18.75 2.03 1.2 10.78 1.15 -0.35 -11.58 3.3 1.32 -0.35 -1.54 -0.33 -0.2 > 1074.214 > 271 > 2 5 10 $$$$