4012008 -OEChem-04252408423D 41 43 0 0 0 0 0 0 0999 V2000 0.3266 1.0585 -2.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7806 0.5558 -1.1892 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 -1.0923 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 1.1132 1.1342 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 -0.1195 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2624 -0.4964 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3948 0.4466 -1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4900 1.4106 -2.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 -0.7472 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7926 -0.9145 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 0.0433 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8982 -0.0059 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4763 -1.5801 1.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1684 -1.7979 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5769 2.8378 -1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9984 -0.2177 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5685 -0.6735 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8577 -1.4601 1.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0962 1.9382 1.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5348 -2.0588 -1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4499 -1.2687 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3653 3.0283 2.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9191 1.4208 -3.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4669 1.0010 -2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5039 0.6085 -0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9297 -2.2018 2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 -2.4198 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1431 2.9004 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5818 3.2550 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0753 3.4704 -2.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 1.2791 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7493 0.3670 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6455 -0.5737 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3765 -1.9799 2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6675 1.3469 2.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8070 2.4247 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8864 -2.8771 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5137 -1.4726 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 3.6691 1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6582 2.6013 3.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0737 3.6564 3.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 4 31 1 0 0 0 0 5 10 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 13 2 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 25 1 0 0 0 0 13 18 1 0 0 0 0 13 26 1 0 0 0 0 14 20 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 21 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 22 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 4012008 > 0.6 > 2 11 14 16 5 12 6 10 15 13 7 8 1 9 4 3 > 29 1 -0.57 10 0.18 11 0.1 12 -0.15 13 -0.15 14 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.37 2 -0.48 20 -0.15 21 -0.15 25 0.15 26 0.15 27 0.15 3 -0.63 31 0.4 32 0.15 33 0.15 34 0.15 37 0.15 38 0.15 4 -0.87 5 0.12 6 0.36 7 0.63 8 0.3 9 0.09 > 4 > 7 1 1 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 2 3 5 6 7 10 rings 6 5 10 12 13 17 18 rings 6 9 11 14 16 20 21 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 003D37E800000002 > 73.7164 > 35.549 > 10165383 225 17982182407131274056 10319926 262 17895458260239386336 10366900 7 18409445873426336343 11582403 64 16965408865635442940 11640471 11 16199868504659704648 12160290 23 17604410930691043911 12236239 1 15985104089899371510 12293681 4 17697321711515931896 12549972 3 18264193734498028032 12553582 1 17167868603573950939 12633257 1 18202566198203870746 12788726 201 16443347559676572497 13083527 12 17035283121970797003 13134695 92 17988638546198739228 13140716 1 17532111534379040795 13583140 156 17917439730740096123 14081887 123 17895179031039993433 14178342 30 17531234011808524449 15295992 7 18268976631464317672 15342168 16 17772184473074914400 15806764 133 18341051830831615900 15842332 3 16343409708916067276 16752209 62 17095518483545019407 16945 1 17530969064393580599 18222031 100 17823143487628439915 18785283 64 18199466744013561408 19049666 15 18263921038371107830 20510252 161 18040437655316249453 20511986 3 15430027786130352062 20600515 1 17242168178665874353 20739085 24 16988015886039298950 21033648 29 18410846664098748721 21041028 32 17845946113168526288 21792961 116 18268718208632145902 22112679 90 16009023947928126598 22122407 14 17488763241093314313 23175994 123 18130232541037506678 23419403 2 18413387631138680728 23557571 272 18113617876242609533 23559900 14 17894915126516118854 23598288 3 15069730886534970605 2838139 119 17559963113489445857 31174 14 18201726167003696194 3286 77 18271821115316225875 38570 142 16986326134257339880 4409770 3 14390905459967245190 474 4 17489017296935418634 513202 73 16769322920290662806 602551 16 17749391446923195754 6049 1 18409448072454840676 621550 5 18265640739165971350 633830 44 16987722471000803032 77492 1 16128649743678523414 81228 2 17676776387984755213 > 431.94 8.41 2.6 2.33 0.14 2.09 0.03 -1.85 -2.02 -1.98 -0.69 1.3 1.34 4.07 > 932.333 > 236.8 > 2 5 10 $$$$