66716066 -OEChem-04262404383D 40 42 0 0 0 0 0 0 0999 V2000 -1.3499 2.1794 1.0941 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 0.7699 -0.3516 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1204 1.6678 0.3326 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6252 0.5154 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3530 -0.6748 1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9061 0.3041 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 -2.0097 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9138 -1.0324 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6519 -2.2020 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4415 1.5913 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 1.6762 -1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 1.1867 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3289 -0.1434 -0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 -0.5758 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8877 2.0443 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4728 0.3764 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9974 -1.9158 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.0537 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2626 -2.3183 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1309 -1.3857 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7634 1.4068 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1247 -0.7021 2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 -0.5529 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0383 1.1203 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7686 0.3354 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5035 -2.0605 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2479 -2.8302 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8842 -1.1703 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1594 -1.0265 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4947 -2.3047 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5965 -3.1339 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4503 0.2729 -1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3285 2.7279 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 1.1307 -1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6256 -0.8505 -1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6666 3.0971 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3253 -2.6539 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4310 0.6573 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5688 -3.3545 -0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 -1.6909 0.7899 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 32 1 0 0 0 0 3 15 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 66716066 > 0.8 > 2 9 14 46 40 6 23 44 18 39 12 30 29 31 20 11 17 28 34 10 16 37 8 24 45 19 32 47 33 38 27 43 5 4 3 7 35 25 15 41 36 13 26 42 1 21 22 > 21 1 -0.57 10 0.57 11 0.2 12 -0.14 13 -0.15 15 0.16 16 0.31 17 -0.15 18 -0.15 19 -0.15 2 -0.73 20 -0.15 3 -0.62 32 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.3 40 0.15 > 5.2 > 6 1 1 acceptor 1 2 donor 1 3 acceptor 6 14 16 17 18 19 20 rings 6 3 12 13 14 15 16 rings 6 4 5 6 7 8 9 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03FA01A200000002 > 38.2422 > 30.478 > 10447042 23 18270111435170226397 11595378 159 14548743863191686394 11796584 16 17895185615119285219 12363563 72 18259995867864756005 12596602 18 16774072998999828282 12633257 1 18129395833931289489 12892183 10 17845927430176982568 13464514 151 9655574111047712620 13533116 47 18341895259772043947 13544653 18 18410859875602721805 13911882 115 18131074792936110054 14251764 30 17772484395843620518 14341114 176 18342745070216768168 14790565 3 17543073837054782596 14848178 5 18408881849810303211 15163728 17 11239133711575798066 15196674 1 18409167740171506767 15352361 1 18409167709916864087 15880784 105 17989486320491627939 17857418 61 18410290302582740342 18186145 218 14201398343599912037 19141452 34 18408890599143962285 19438510 23 14762349458407724522 200 152 18341891900796511957 20028762 73 18202275909833352614 20261772 1 18060414733615800630 20281475 54 18335710433150227301 20403669 9 18335140860383524639 20645477 70 18187643664840262709 20681677 274 18341892987233678376 21250096 35 18342458170901993417 21673915 165 18411980265066679538 21864079 5 10015595956410408339 221490 88 18335145318791439600 23559900 14 18409161138627866569 23572383 38 18335134345139897299 2637199 183 9007066768053812333 26918003 58 18413385423773436389 2871803 45 18040149591706569938 3004659 81 18113334223627743781 316301 35 18192146006739119546 339767 52 18409157818676058611 38570 142 14834984278754294896 4015057 19 18341316878117900317 463206 1 18196653115201757319 474 4 11743827075858756002 5104073 3 18273496762441760729 5283173 99 18262506001925853605 5924683 9 18201719540259412073 7808743 9 10375572803237246406 9709674 26 18188494691456674203 > 395.76 12.15 2.63 1.03 2.47 0.31 0.08 7.36 0.78 -0.3 0.04 0.6 -0.01 0.11 > 845.197 > 217 > 2 5 10 $$$$