382726 -OEChem-05191323513D 39 43 0 0 0 0 0 0 0999 V2000 -5.3242 -1.3462 -0.9856 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 -0.6786 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 0.5150 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0888 -1.7362 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7489 -0.2099 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 -1.2320 1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8771 0.3971 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1428 -0.8846 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 0.1412 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5638 -0.4355 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8724 1.3588 0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 -1.2491 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 1.0052 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3868 -0.2727 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0528 0.8900 -1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.2764 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3715 1.8594 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4723 0.9573 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7949 -0.3566 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3519 1.0665 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7496 0.4873 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9842 1.4830 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6243 0.3890 2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0486 -2.3996 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1906 -2.3360 -0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 0.6479 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 -1.0223 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6091 -2.2946 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3864 -1.0873 2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6645 2.3403 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6255 -2.2364 -0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7504 1.3296 -2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1661 -0.7323 1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6192 2.1608 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2374 2.7550 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8826 1.3849 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2753 0.8000 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0644 1.6527 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7664 0.6303 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 8 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 13 2 0 0 0 0 11 30 1 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 21 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 382726 > 0.6 > 1 2 4 3 > 26 1 -0.57 10 -0.14 11 -0.15 12 -0.15 13 -0.14 14 0.09 15 -0.15 16 -0.15 17 0.14 18 0.06 19 0.42 20 -0.15 21 -0.15 3 0.14 30 0.15 31 0.15 32 0.15 33 0.15 38 0.15 39 0.15 4 0.14 5 0.14 6 0.14 7 -0.14 8 -0.14 9 -0.14 > 1.2 > 6 1 1 acceptor 5 13 14 17 18 19 rings 5 2 3 4 7 8 rings 5 2 5 6 9 10 rings 6 7 8 11 12 13 14 rings 6 9 10 15 16 20 21 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0005D70600000001 > 68.3015 > 30.718 > 10 15 13767930169689843812 10090160 65 17894910702536280138 10498660 4 18202004282999710704 10554248 39 18050834543301296341 10595046 47 18407476661006808427 10670039 82 18338530633990513916 10688039 33 15502372309848285796 11089746 13 18260548944216034020 11287383 113 16917064481970612296 11963148 33 18130495444539902519 12107183 9 17540242151687536192 12166972 35 18407760318455114192 12236239 1 18261107469941664282 12390115 104 17416698943007589001 12403814 3 17894629228139805053 12507557 5 16950289524455000005 12633257 1 14201691887112776092 12730499 353 15841550799783905358 128620 24 18131070419930895381 12916748 109 18410019827070054723 13167372 99 17822286830045821420 13533116 47 18335977580996980794 13583140 156 16805612511416939297 13631057 29 17823420581828400683 13675066 3 14056724551713210034 14341114 176 13334740132976137566 14386348 63 16702303463986065702 14528608 73 18409730681529790236 14573314 32 16415483722540173137 14739800 52 18341597249361544880 15142383 8 13038919806309063259 15348495 7 13984955051165337332 15788980 27 18334861593067165218 16988056 13 15167705863984906661 17844677 252 14333129671660221707 1813 80 12463580599031701512 18222031 100 8430305806105143331 18681886 176 18201434813960933352 19489759 90 18343021090268378236 200 152 18114178635931469179 20157964 124 17603864481474667011 20511986 3 18188755219466457980 20645477 70 15195296300539187108 20871999 31 18060704974652235137 21033648 144 17458906075581102958 21033648 29 15338826526463853163 21033650 10 18126593165970951012 21267235 1 18130504245475484319 21637258 2 12535350047982295004 22854114 59 14779267513983529786 22950370 63 10952047853433933668 2297311 6 17489873752195689713 23175994 123 15554444111477930875 23402539 116 18342451543239954693 23557571 272 17632580461001057568 23559900 14 17988370282631329478 23569914 152 14686689485556208261 23569917 315 18187365432860397290 2838139 119 17821446867650039844 300161 21 18335134272030000785 3004659 81 18341896226214071114 345986 75 17314768747582495064 3472631 163 18411143567067589068 34797466 226 17489313039783378332 351380 3 11167943545864666980 4325135 7 18411981364720394605 4340502 62 16805329872672805923 46194498 28 16487253296715160680 465052 167 10591756606216233536 474 4 17531253889365569732 4990 188 17418093204411169552 5104073 3 17168427181356147272 5281201 14 15698002920647218104 542803 24 18187365423931507018 57724786 102 16154006715292965292 5924683 9 14779847017163215713 8272917 22 17822009770886282898 > 426.3 13.18 1.53 1.14 0.41 0.02 0.11 -3.52 2.45 -0.94 -0.03 0.75 -0.1 -1.44 > 973.94 > 226.8 > 2 5 10 $$$$