43731550 -OEChem-05062405303D 37 39 0 0 0 0 0 0 0999 V2000 4.8886 -1.0830 1.8848 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 -0.7655 -0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0922 0.3283 -0.0409 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5511 -1.1463 -0.0875 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2993 0.5798 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 -0.4580 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6219 -0.1759 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.3645 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0116 1.1500 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 1.8969 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4544 0.7978 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0748 2.1819 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 -1.7924 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4631 1.5077 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0419 0.1128 0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1516 0.9564 -1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 -2.7944 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3266 -0.4139 0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1303 -2.4214 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4364 0.4300 -1.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0239 -0.2552 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0095 1.8787 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9143 2.1221 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 -0.6226 -0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 2.7325 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3918 3.2131 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 -2.1012 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9810 1.2148 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9308 1.0058 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6143 2.5847 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4964 -0.0103 1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7057 1.4855 -2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5188 -3.8316 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9210 -3.1613 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9681 0.5603 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2615 -1.0942 2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6045 -0.5596 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 36 1 0 0 0 0 2 21 1 0 0 0 0 2 37 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 19 2 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 15 31 1 0 0 0 0 16 20 2 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 M END > 43731550 > 0.6 > 1 8 14 13 25 5 15 26 4 7 9 18 6 24 17 23 20 10 3 19 11 2 21 12 16 22 > 31 1 -0.53 10 -0.15 11 -0.14 12 -0.15 13 -0.15 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.16 2 -0.53 20 -0.15 21 0.08 24 0.4 25 0.15 26 0.15 27 0.15 3 -0.87 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 4 -0.62 5 0.1 7 0.31 8 0.51 9 -0.14 > 3 > 8 1 1 donor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 11 15 16 18 20 21 rings 6 4 6 7 13 17 19 rings 6 5 6 7 9 10 12 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 30 > 029B4A5E00000001 > 73.5252 > 40.632 > 10369192 42 17483094326866902008 10616163 171 18411421730097116975 11315181 36 17489873734673072168 11405975 8 18272370901195060585 11545043 162 17917712417844311266 11796584 16 18342742897248321966 12107183 9 17829885434962483672 12236239 1 18114185237618106076 12616971 3 17530961376164568528 12633257 1 18343311361639246297 13167823 11 18333452066663381444 13675066 3 17632855347772307588 13726171 33 17911272655434579892 13862211 1 18269835479923368695 14386348 63 17489874838664036716 14420673 8 18267868281274199610 14866123 147 18340774844929510699 15042514 8 18339083791592073131 15196674 1 18339924912832686724 15250474 111 18261101989679978570 15537594 2 18040155089343830426 16752209 62 18410850001372805083 16988056 13 15162336961491068012 17492 89 18194403526726082183 17804303 29 18343021124955502105 17844677 252 18271531982618743232 17857418 61 18333443253406398762 18681886 176 18412266168961534196 19489759 90 17846779577136474665 20281475 54 18260541234475301000 20511986 3 18114732807219936772 21033648 29 16630234832166985152 21065201 7 18201441337826312780 21267235 1 18337397140554896947 21315763 178 18040428885288215898 22646028 1 18260264161782059500 23175994 123 16917351441689509049 23402539 116 18343860013952371165 23557571 272 18059866055521939148 23559900 14 18272929453381649392 3004659 81 18334296470398316836 312423 11 18189626101400746020 335352 9 18412263939683850573 338550 245 18335424534832091766 351380 3 18040715857707183146 4214541 1 18411983567690672005 44062 13 18342459265807703543 5104073 3 18343022241552041313 5385378 56 18055647122838971963 559249 180 18409446964411417447 573450 72 18408881841067115008 59755656 215 18271811155260556535 602551 16 18343016709897693090 633830 44 16153705397198282368 67856867 119 18263082283447361332 7226269 152 17917715652282207361 9709674 26 18123751112874820985 > 410.47 13.5 2.38 1.03 10.86 0.97 -0.1 2.08 -0.12 -3.93 0.07 1.7 0.07 -1.14 > 903.805 > 221.3 > 2 5 10 $$$$