69222554 -OEChem-04252405193D 43 47 0 0 0 0 0 0 0999 V2000 5.1578 0.4751 1.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8731 1.3396 0.6028 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9837 0.0023 0.8287 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4816 0.0160 -2.5918 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -2.3554 0.2811 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 0.4302 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1581 0.2926 -1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7137 1.6260 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 -0.5270 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 0.3421 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5614 0.1976 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4428 2.9848 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0726 0.1056 -2.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6971 -1.9525 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 0.5296 0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7545 2.3472 1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8048 0.2471 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2974 3.9459 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -0.0262 -3.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4953 3.6276 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7864 0.5747 1.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 0.4335 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 -2.8164 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5201 -4.1818 0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 -3.6898 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2056 -4.6351 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2083 0.6667 2.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5522 3.2414 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 0.0612 -2.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 0.6431 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6303 2.0445 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7087 0.1379 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1104 4.9878 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 -0.1747 -4.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1557 4.4321 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8032 0.7216 2.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8078 -2.4704 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3408 -4.8918 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 -3.9909 0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9801 -5.6949 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2648 0.6741 3.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7370 -0.1643 3.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7913 1.6372 3.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 9 2 0 0 0 0 4 11 2 0 0 0 0 4 19 1 0 0 0 0 5 14 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 28 1 0 0 0 0 13 19 2 0 0 0 0 13 29 1 0 0 0 0 14 23 2 0 0 0 0 15 21 2 0 0 0 0 15 30 1 0 0 0 0 16 20 2 0 0 0 0 16 31 1 0 0 0 0 17 22 2 0 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 26 2 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 69222554 > 0.6 > 2 23 13 16 29 11 15 9 14 10 27 12 20 6 22 21 26 24 19 30 25 28 5 7 8 4 3 1 17 18 > 39 1 -0.36 11 0.31 12 -0.11 13 -0.15 14 0.36 15 -0.15 16 -0.18 17 -0.15 18 -0.15 19 0.16 2 0.6 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 0.28 28 0.15 29 0.15 3 -0.71 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 -0.62 40 0.15 5 -0.62 6 -0.05 7 0.05 8 -0.2 9 0.23 > 3 > 9 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 2 3 6 8 9 rings 6 10 11 15 17 21 22 rings 6 2 8 12 16 18 20 rings 6 4 7 10 11 13 19 rings 6 5 14 23 24 25 26 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0420409A00000002 > 91.7367 > 45.816 > 10064457 181 18265055739082872814 10074138 170 18410283744547390811 10165383 225 17620240522049833505 10319926 262 18342165679856330706 107951 10 18200304425438694080 1100329 8 18193565695346034403 11049842 53 18119272596326250462 11552529 35 18191003781576558858 11582403 64 17629456654067027180 11725454 13 17774708767304711840 12082328 90 18339917247756636032 12422481 6 17389654194978776018 12539773 59 17749931341328700931 12553582 1 17833297550198457847 12633257 1 18271251637059851560 12788726 201 17973185077062298831 12930653 34 18342167886958291618 13004483 165 18050277365019406219 13009979 54 17896884463869701122 13140716 1 18121787389835227131 13583140 156 17988345071225919874 14022347 108 17760685789525953159 14178342 30 18408884053418721850 14856354 85 18337667633637478032 14950920 106 18120341442225240880 15131766 46 15176905675574782739 15230672 131 18191873311071447346 15842332 3 17750245845073370412 16988056 13 10293216028011397586 17980427 26 17693074285096893660 20505436 4 17027170680135620276 20600515 1 18126574650593447243 21033648 29 18268717103987189808 21304303 282 18195220296936496957 21421861 104 17111866310311207555 21650355 55 18266171923578279299 22956985 138 16822192296513309658 23419403 2 17484784254704797411 23559900 14 18198923443577438292 376196 1 17487886818404242200 469060 322 17199931573577895414 5265222 85 18048350815175103814 550186 7 18200876279265690152 6371380 46 18052810352854043330 7288768 16 17846225397379971041 81228 2 18055380121717711459 9841814 1 17401505126271774547 9981440 41 18192710051692677209 > 529.85 7.36 5.18 2.17 8.53 4.22 1.35 -3.86 -4.96 -8.51 -1.48 2.98 -0.46 0.29 > 1206.102 > 275.8 > 2 5 10 $$$$