44235152 -OEChem-05052418023D 41 44 0 0 0 0 0 0 0999 V2000 0.3787 3.3179 -0.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1709 1.5591 -0.0212 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2444 0.6184 0.0321 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 -0.1370 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 0.9953 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0951 0.1975 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8906 -1.4893 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 2.1346 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5106 1.1597 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1563 -0.6127 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7089 -1.8731 1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6168 -2.3892 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 0.6216 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1345 1.8547 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5679 -0.1874 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 -3.1569 1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 -3.6730 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6588 0.7783 -1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5205 2.0115 0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9798 -4.0568 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2828 1.4732 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3936 -0.5275 1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0790 0.5551 -1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7122 -0.1042 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4118 0.9301 -0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0372 2.0841 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -1.6909 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9262 -1.1919 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 -2.1061 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8054 0.0841 -1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5565 2.2773 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 -3.4566 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9496 -4.3733 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2522 0.3608 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0065 2.5518 1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4037 -5.0564 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3620 1.5954 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0299 -1.1054 1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4712 0.8354 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3972 -0.3431 1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8593 1.5087 -1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 26 1 0 0 0 0 3 24 2 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 27 1 0 0 0 0 11 16 1 0 0 0 0 11 28 1 0 0 0 0 12 17 2 0 0 0 0 12 29 1 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 14 19 2 0 0 0 0 14 31 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 20 2 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 44235152 > 0.6 > 1 4 2 3 > 41 1 -0.57 10 -0.18 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.03 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.54 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 0.16 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 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 -0.03 40 0.15 41 0.15 5 -0.01 6 0.11 7 0.03 8 0.62 9 0.03 > 3.2 > 7 1 1 acceptor 1 2 donor 1 3 acceptor 5 2 4 5 6 8 rings 6 3 15 22 23 24 25 rings 6 7 11 12 16 17 20 rings 6 9 13 14 18 19 21 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 02A2F99000000001 > 83.3535 > 35.523 > 10369192 42 18040721419399844356 10411042 1 17835238948315000078 10906281 52 18041859366743030201 1100329 8 18196090182100845912 11421498 54 17346332474518617251 11488393 25 18265902367257660618 11578080 2 17170110331393681694 11963148 33 18042401490611530675 12236239 1 17274827969574430581 12422481 6 18116970274659060482 12592029 89 18334577957890632032 12597179 24 18187650236172335891 12644460 14 18412548674023774019 12730499 353 18410018736480859371 13083527 12 18192982730275483258 13140716 1 18122347045448797857 140371 6 18187939378061451157 14347424 109 18196102049823173817 14790565 3 18265616670048724340 14863182 85 18334586745404360014 15081414 286 18261960657006377061 15849732 13 17821729473052254452 1601671 61 18334292101857836213 16728300 4 17753299034719564514 17913733 40 18340778125550957971 19591789 44 18122063370995053335 20028762 73 17984147242683838847 20197701 30 18269836565832364434 20567600 347 18334018293798552258 20642791 13 17623555854908452100 20645477 70 18336542716867124831 20775438 99 17467030135044671893 20905425 154 18195816154908169438 21033648 29 18127964428558698072 21033650 10 15937542425137871829 21054139 6 18128525162809913991 21421861 104 18267032647703512987 21521721 280 18269562787305569472 21781051 124 18188227484641441490 22182313 1 17968649411709990613 22393880 68 18130216168606330991 22956985 138 17823971235137544362 23419403 2 17679840649418945494 23557571 272 17168144482139398109 23559900 14 17895481310659366271 23569914 152 16978147571596099685 3178227 256 18337401533705242920 3298306 158 18335140924918615591 3411729 13 18333448724846736787 3421961 26 18337954468137756019 34934 24 18413103983182617183 350125 39 18336543812157241972 38695281 34 18341612650307223999 4072396 5 18261662736219783200 460360 51 18119257155855666545 5104073 3 18263370205512212665 5385378 56 18411987940341705075 59755656 215 18335424534842154174 633830 44 18129939112755530276 6669772 16 18343867732298869694 6679774 75 18114449120821146018 70251023 43 17984720921349196142 9841814 1 18117558418537816355 > 498.66 11.32 3.94 1.14 14 4.12 0.02 -5.98 0.45 -4.75 0.07 -0.08 0.23 0.5 > 1114.198 > 263.5 > 2 5 10 $$$$