2166192 -OEChem-03292404293D 36 37 0 0 0 0 0 0 0999 V2000 1.5812 -1.5934 -0.4626 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1492 1.9591 0.5517 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 -1.5465 -1.8817 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8798 -2.8595 0.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -0.8187 0.3994 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5304 0.7910 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0507 0.5654 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4366 -0.1423 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8935 0.0883 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9554 -0.5242 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4922 -0.6309 0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6110 1.0154 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7619 -0.7582 0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1993 0.5268 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8400 -0.4179 1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9587 1.2285 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8464 0.0854 1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2838 1.3703 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5732 0.5118 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1073 1.1495 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7798 1.8366 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 0.6437 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 1.2590 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1411 0.7647 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2626 0.0051 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1921 -1.1934 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1718 -1.0960 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9292 -1.3556 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1409 1.5797 -1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -1.5759 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 0.7170 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3184 -0.9754 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5295 1.9527 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4869 -0.0850 2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4870 2.1993 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6225 0.6779 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 20 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 12 16 2 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 14 31 1 0 0 0 0 15 19 2 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 17 20 2 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 2166192 > 0.8 > 1 23 22 43 11 12 7 30 50 39 9 42 24 35 41 49 38 53 52 32 15 48 26 4 16 6 27 40 34 10 31 28 21 36 2 37 44 29 51 47 14 3 25 18 19 5 13 45 20 33 46 17 8 > 29 1 1.45 10 -0.01 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 0.19 27 0.42 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.65 5 -0.91 7 0.36 8 0.14 9 -0.14 > 6 > 5 1 3 acceptor 1 4 acceptor 1 5 donor 6 10 13 14 17 18 20 rings 6 9 11 12 15 16 19 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00210DB000000001 > 28.7393 > 25.389 > 10366900 7 16558743504103575587 10835480 77 18262230033181540805 11287383 113 17967536770383007945 11724838 91 18187363285153948622 12166972 35 11891336452198496647 12516196 113 18202282503156101929 12616971 3 18340194237478935486 13073987 5 18335707079724689913 13533116 47 17023458643170533842 13631057 29 17986662878623773071 13668630 136 8502657021409042993 13685833 64 11169909485682450460 13862211 1 12035445043135831785 13911852 28 10881937490373847304 13955234 65 18341332180748869738 14251764 18 14779268622581035828 14251764 75 18050009097569030892 14366163 111 16056881334036006274 14528608 73 16200428070257770757 146900 427 18201719561027399800 14840074 17 17632856426031067629 15183329 4 11671791463700916719 15375358 24 18408326562468941043 15475509 35 15937233514558590176 15788980 27 16009033869550538797 17349148 13 13551476930052728973 17834072 33 13758071892189055157 17834072 8 10231758881262953105 17844677 252 18263370196516140901 18222031 100 11025794306032888430 21150785 3 17846771928406239373 21315763 129 17748826315385227997 21623969 137 18335990821969405243 221357 26 10879993545178219971 2215653 11 10807932648552846049 23402539 116 15068618284511325759 23536379 177 17458061556315067025 23557571 272 17168425952678710125 23559900 14 17896614902641879878 239999 70 18338804403252777742 2916195 48 18187080655173972193 300161 21 18060414699609216991 3472631 163 17845369007082252268 34797466 226 17846787316614905197 4325135 7 18334294301334499767 4340502 62 18113056021564254275 5104073 3 18042128661645715857 5283173 99 17896034352524298973 542803 24 15195565689467357185 543368 44 17846780724198678537 59682541 52 17059795368550747308 960060 61 12391512001155509890 9971528 1 13912326789254770814 > 391.45 16.88 1.77 1.18 12.01 0.64 -0.17 -6.73 3.76 -1.87 -0.21 -0.32 0.17 0.86 > 808.721 > 226 > 2 5 10 $$$$