66486859 -OEChem-03292402513D 37 39 0 0 0 0 0 0 0999 V2000 1.5148 3.6881 0.1041 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 1.7769 0.3158 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 -0.4052 0.1189 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9979 0.3923 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -0.5935 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 1.7601 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 0.6383 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3489 0.0099 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -1.3221 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6678 2.4904 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 -1.9323 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -2.2945 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4553 0.7493 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1719 -1.6998 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 -0.3780 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -0.4304 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 0.6646 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3268 -1.5749 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7077 0.6151 0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7143 -1.6246 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4049 -0.5295 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2586 1.3674 -1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 2.4809 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1154 0.7673 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4958 2.3277 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6761 -2.7168 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0415 -3.3397 -0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8770 1.7451 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6456 -1.5806 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7024 -1.0751 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2943 -2.7395 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6828 -1.3487 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8178 1.5684 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8056 -2.4375 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2454 1.4656 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2575 -2.5157 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4852 -0.5686 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 25 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 66486859 > 0.6 > 1 6 2 3 5 4 9 7 8 > 32 1 -0.57 10 0.57 11 -0.15 12 -0.15 13 -0.14 14 0.14 15 -0.18 16 0.03 17 -0.15 18 -0.15 19 -0.15 2 -0.55 20 -0.15 21 -0.15 24 0.15 25 0.37 26 0.15 27 0.15 28 0.15 3 -0.63 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 0.12 5 0.18 6 0.12 7 0.37 8 -0.15 9 -0.14 > 2.4 > 6 1 1 acceptor 1 2 donor 1 3 acceptor 6 16 17 18 19 20 21 rings 6 4 5 8 9 11 12 rings 7 2 3 4 5 6 7 10 rings > 21 > 0 > 0 > 1 > 0 > 0 > 1 > 10 > 03F6824B00000001 > 74.8593 > 30.459 > 10411042 1 18337953381937836576 10595046 47 18198343051883250421 11405975 8 18340493348160679425 12107183 9 18269563732836398905 12166972 35 18273497892292420569 12236239 1 18131070446080585299 12516196 113 18410573964014406730 12596602 18 17489866055060745578 12616971 3 18201441419799924279 12623949 98 17559966420250312454 13167823 11 18341894134543632703 13464513 79 18409728448479222658 13533116 47 18339361989281838073 13685833 64 18333454244438978803 13862211 1 18334292029428987274 13911852 28 18265892462809900678 13955234 65 18267584795772467697 14251764 30 18128544765040847886 14341114 176 18342742918427486481 14739800 52 17416961927279931817 14790565 3 17615413992638189652 14849402 71 18269837686977792736 15250474 111 18129653253108197967 15475509 84 17917431973576057872 15527383 91 18410856546760285989 15927050 60 17909549807345689964 17492 89 18192996148122996755 17844677 252 18412550916407905809 17857418 61 18412261748997126919 1813 80 17530685394103149637 18222031 100 18409448064276278362 20028762 73 18272365390747355743 20645477 70 18260544575627593421 21049683 271 18260556653746089084 21065198 48 18271249412973673185 21065198 57 18337955696730062867 21267235 1 18339646646882484862 21709351 56 18411974763635274695 22950370 63 18337956692825066830 23522609 53 18119560715227555668 23559900 14 18338230574404996001 3004659 81 18040718048198623646 314194 84 18334018276228500931 3421961 26 18411416228628892272 3633792 109 18337378393544707863 4015057 19 18337949117019494243 4073 2 18114749342786225419 4214541 1 18411982438873720481 46194498 28 17458346376838992020 465052 167 18342460331191786174 5104073 3 18271535303319059779 559249 180 18411698765011105687 636775 8 18195813960882722478 6443956 14 18408887325962255436 67856867 119 18272087262119107489 77188 2 18410573964394935988 8863177 126 17823433745728855875 9709674 26 18190182463396626699 9971528 1 18114461253459593445 9981440 41 17545879794628059289 > 416.34 14.79 2.73 0.73 12.4 1.81 0.04 -8.71 -2.04 -2.68 0.17 0.17 0.09 -0.47 > 904.423 > 224.8 > 2 5 10 $$$$