21771725 -OEChem-04232422163D 45 49 0 1 0 0 0 0 0999 V2000 2.2382 2.6693 -0.3253 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4992 -1.9812 0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6647 1.1561 0.0628 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2680 0.2809 -0.2773 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5670 -1.4653 0.2864 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3675 1.2314 -0.4834 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1264 -0.2151 -0.4174 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7968 -0.6023 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5223 -0.7378 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6977 2.1863 -0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2504 -0.2929 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7533 2.2157 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4368 0.3137 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7036 1.0416 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7077 1.5734 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9645 -2.0458 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1662 -1.3590 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7940 0.1176 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0661 1.2890 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4915 -1.0725 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9294 0.2158 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2402 -1.1997 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3336 -2.2728 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6229 -1.1160 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9340 1.7139 1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 -1.6442 -0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 -0.5398 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5021 -0.0986 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6991 -1.6763 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1337 1.9384 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2455 3.1809 -0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 3.1479 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2898 2.2466 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2728 -2.8795 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8449 -2.3871 0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4372 2.2991 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6961 -3.2946 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3704 -1.2636 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0658 -1.3967 -1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5889 2.5793 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4453 0.9806 1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0092 2.0443 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3810 -1.8404 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3285 -0.7401 -1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9823 -2.5000 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 5 22 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 16 23 2 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 21771725 > 0.6 > 1 5 3 4 2 > 30 1 -0.57 10 0.3 11 -0.14 12 0.14 13 0.09 14 -0.14 15 0.54 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.08 23 -0.15 24 0.56 25 0.28 26 0.28 3 -0.36 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 5 -0.36 6 -0.66 7 0.44 8 0.14 9 -0.14 > 3.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 2 4 20 21 24 rings 5 6 7 9 13 15 rings 6 11 14 17 19 20 21 rings 6 9 13 16 18 22 23 rings 7 6 7 8 10 11 12 14 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 014C35CD00000001 > 94.9127 > 51.038 > 10 15 18341600543838434794 10165383 225 18128531751775348088 10366900 7 18041571252115736114 10835480 77 18410564090170060069 10906281 52 18114762519302718824 12011746 2 18334299747284524166 12107183 9 17619352009058518411 12166972 35 18272373074638345056 12236239 1 18060701706335084119 12516196 113 18343863342441093153 12596602 18 17632298990488171723 13140716 1 17977097191648584912 13288520 33 18411421683432231703 13402501 40 18335421265918588395 13533116 47 18343020029665053712 13685833 64 18335143111668944491 13862211 1 18335139752761971242 14170010 4 18408322211323970937 14341114 176 18412267245974802659 15183329 4 18040711438412552375 15196674 1 18409730646943204977 15352361 1 18409168801144317519 15788980 27 18114185233196466707 15927050 60 17766277957394080476 17349148 13 18040439875466084217 17492 89 18341051800867363783 17844677 252 18342745091459606545 17857418 61 18410011039988927759 1813 80 17240763982047661900 18222031 100 17821449049888778924 18681886 176 18341609330476800426 200 152 18343582954201709113 20028762 73 18272087192988785086 20511986 3 18272357686202766783 21033650 10 16298662786023167149 21130935 74 18344148107305120187 21267235 1 18408612461362076467 21279426 13 18335696101224097317 21792934 111 18412261736629300593 22224240 67 18269827774546110248 22393880 68 17895181187525064941 23402539 116 18410853248853143671 23522609 53 18047787865095373540 23559900 14 18336826497903760833 239999 70 18272655632500630566 25147074 1 18337692839962489333 3004659 81 18040716969613004845 335352 9 18335984182477486381 34797466 226 17203335545412970604 350125 39 18411700963886388876 3545911 37 18409168796612122779 4073 2 18041285460502032579 4214541 1 18409731725523256749 439807 62 18196930201365723679 463206 1 18340206422723433015 465052 167 18342744026413290374 5104073 3 18341050731082365065 5283173 99 18042115475859129925 59755656 215 18334860489456327054 67856867 119 18339079401508112789 7495541 125 17632010944438227915 9709674 26 18334020527149761323 9981440 41 17109038362015154777 > 500.74 14.81 2.58 0.81 5.6 0.54 -0.07 -6.27 0.19 -1.35 0.07 -0.48 0.14 0.69 > 1123.859 > 264.1 > 2 5 10 $$$$