44144048 -OEChem-05102418443D 42 45 0 1 0 0 0 0 0999 V2000 4.0890 -3.3874 -1.4293 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7459 -0.3288 2.0672 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0240 -1.3005 0.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7287 3.9431 -1.2494 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5704 1.1630 1.6028 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9189 0.7417 -0.9003 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1765 -0.0104 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8373 2.2436 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2999 0.1792 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5442 0.5948 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5466 2.7742 -0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7136 1.8737 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7201 -0.2810 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 0.2314 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0456 -0.3879 -1.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0809 -0.2906 0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8108 -0.8455 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3202 -0.9092 -1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6798 0.0373 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8584 -1.4376 -0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9763 -0.9696 1.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7778 -0.8010 1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 -2.2758 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9161 -1.9576 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 1.4005 2.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 0.6029 -1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 -1.0621 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0233 -0.0056 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0647 2.4805 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 2.7795 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 2.3057 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 0.6642 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 -0.4276 -2.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8984 -1.3473 -2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1283 -1.7001 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8112 -0.2981 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0943 -1.8908 2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5638 -0.6217 1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7702 -2.6115 0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3541 2.3344 3.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 1.5555 2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6346 0.6172 3.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 11 2 0 0 0 0 5 19 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 31 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 34 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 24 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 M END > 44144048 > 0.8 > 5 13 27 18 23 30 29 37 4 14 15 21 42 44 2 35 9 26 33 40 28 43 20 10 32 41 17 39 16 7 31 36 6 24 25 45 22 8 19 38 3 34 1 12 11 > 32 1 -0.19 10 -0.17 11 0.49 12 -0.14 13 0.03 14 -0.15 15 -0.15 16 0.08 17 0.08 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 0.56 22 -0.15 23 0.19 24 -0.15 25 0.28 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.57 5 -0.36 6 0.14 7 0.14 8 0.06 9 -0.14 > 4.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 2 3 16 17 21 rings 6 13 19 20 22 23 24 rings 6 6 7 8 10 11 12 rings 6 9 14 15 16 17 18 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 5 > 02A195B000000005 > 77.2937 > 40.754 > 10165383 225 18058159704804620336 10319926 262 15410905045487404255 10670039 82 12607142745580644538 10928967 22 18339362950764747478 11796584 16 16732975423280085619 11991303 11 17391358403537271357 12107183 9 17057258648199554051 12363563 72 18187086130829980764 12403259 118 14261055606496585571 12422481 6 17916310446214200287 12553582 1 18409171025626193044 12596602 18 17632293510516551387 12623949 98 17988932132793919014 12892183 10 17989485221048539537 12895836 83 12822438186403854616 13533116 47 18131636681415339635 13540713 4 18196636420748027180 13544653 18 18341888580438762604 13583140 156 16199569299857347456 13673619 4 18200883851446059630 13692114 37 17768541487027974865 13782708 43 18193832653497425330 13914758 101 18341331112108263949 14251751 18 16226315001939415337 14252887 29 18410849967260655136 14341114 328 16702297992155474258 14739800 52 16629956758525097272 14849402 71 17488727013571842608 14863182 85 18410292553926208846 14950920 106 17131823253207800050 15142526 21 16841606231923411064 15183329 4 12973878187298768698 15475509 84 17345760664058441496 15842332 3 17843404235674635965 1813 80 18409175393523764261 18222031 100 18335141994291437407 193927 3 18114188514303580583 1979834 28 18340199808383957664 20642791 268 17988639769547760352 20693207 138 16950847011394500637 20739085 24 18343591736887564550 21065198 48 17131546223748788551 21344244 78 18270964660826737713 21756936 100 15050300511176801504 22182313 1 18266159682985075460 23175994 123 18187083953782728253 23559900 14 16153983668714641173 25222932 49 17532357846205558514 3004659 81 14851596666266920042 3117164 225 17559123068528441859 314173 85 18335984177243476565 3380486 145 18126816439703753628 3421961 26 18335707177591338621 3633792 109 17916567779839019503 3737641 26 18126011455643027302 5104073 3 18269827636732402816 56633871 153 18342460327023776815 5758199 1 17703217547100340728 613672 6 18261096479019912629 7288768 16 16121856050625646664 7808743 9 11670906404423100058 7918774 8 18114194007577691523 7970288 3 18260551086798787635 86090 222 18261973850587410643 960060 61 13695587745741387106 9658208 31 17759793754788692228 9841814 1 17894628197105398576 > 483.74 13.33 2.92 1.83 9.05 1.55 -0.85 -9.34 -6.12 -3.47 1.47 0.05 0.12 1.87 > 1070.339 > 260.3 > 2 5 10 $$$$