1088600 -OEChem-03292401533D 35 37 0 0 0 0 0 0 0999 V2000 2.8980 -2.1690 -0.4947 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 2.3055 -0.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8412 -0.3283 0.0358 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 0.0707 0.1381 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4983 -1.4918 1.2556 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7707 -1.3561 0.8978 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6162 0.2303 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7694 -0.5323 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9346 0.8215 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3978 -0.2405 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1825 1.2912 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 1.5720 -0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 1.1475 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 0.1061 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 0.0585 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4870 -1.0148 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 1.2774 0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8763 -0.9644 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7316 1.3278 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4985 0.2069 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7019 -2.3181 -1.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 -0.8246 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8623 1.8733 -1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4421 2.3922 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 -0.8666 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7549 -0.8216 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5576 0.8103 0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9518 0.4666 -1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7847 2.1584 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4803 -1.8339 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2163 2.2362 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5801 0.2454 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6639 -2.3234 -2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0672 -1.5166 -2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2035 -3.2752 -2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 13 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 1088600 > 0.6 > 5 22 30 7 15 26 3 23 21 17 27 11 13 28 19 1 20 18 16 9 24 29 8 12 25 2 14 10 4 6 > 29 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 0.54 14 0.12 15 0.26 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.28 22 0.15 23 0.15 24 0.15 25 0.37 29 0.15 3 0.31 30 0.15 31 0.15 32 0.15 4 -0.55 5 -0.23 6 -0.42 7 -0.15 8 0.23 9 0.09 > 4 > 6 1 1 acceptor 1 2 acceptor 1 4 donor 5 3 5 6 7 8 rings 6 14 16 17 18 19 20 rings 6 7 8 9 10 11 12 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00109C5800000005 > 70.2917 > 30.552 > 10 15 18337377349799375792 10366900 7 17132115770518899322 114674 6 18340779126379168278 12107183 9 16982956903679199579 12236239 1 16200150997432666945 12516196 113 18341891913402066553 12596602 18 16200424810161562123 13288520 33 18186800283945912181 13402501 40 18408604772885456562 13533116 47 17418094291354744391 13544653 18 18342178868804422033 13583140 156 17060053800505070651 13685833 64 18260552260099526851 13911882 115 18341902896029133174 14115302 16 16008753545329677784 14252887 29 18342745100402754506 14386348 63 18335140881884501003 14790565 3 17325481104414386237 15375358 24 18335417959099504786 15635459 17 18411704244835610838 15961568 22 17313669364651010932 17349148 13 15502374508961204760 17844677 252 18202567267481967808 1813 80 17385447622040886413 19141452 34 18411138078262804259 192875 21 13406793303181887462 200 152 18131345311044728601 20374829 77 17894346700790481769 20403669 9 18334295353253288467 20645477 70 18201716211380364942 21033648 29 18130206216655864664 21033650 10 16734399179427537676 21065201 7 17822284644218405264 21079973 296 18187365436932486000 21120745 212 14591232776662023089 21197605 99 18055353788619871791 21267235 1 18187369834778699512 21623969 137 18273214201233884430 2215653 11 18335693945387534157 22224240 67 17917138494892890426 23402539 116 17822002147065676267 23557571 272 18187080616076499556 23559900 14 18187641470307594905 239999 70 18408041814900970938 26918003 58 18412543227878401945 2871803 45 18260547797232899802 3004659 81 17603304868900764876 335352 9 18040431110492913853 33824 294 18342455924808469722 4214541 1 18259981548396734069 4325135 7 17822013133882339164 465052 167 18409165498836979370 5104073 3 18268984307261745480 5283173 99 18115016394983395493 542803 24 15841554093269531824 67856867 119 17168996749585321868 9709674 26 18267864986927989748 > 400.51 12.98 2.01 1.11 3.78 0.41 -0.23 2.23 1.45 -1.36 -0.57 0.15 0.39 2.02 > 876.465 > 218.9 > 2 5 10 $$$$