60192342 -OEChem-04262416573D 55 59 0 1 0 0 0 0 0999 V2000 2.9431 1.8060 1.0712 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0579 -2.7193 -0.0234 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2322 1.3843 2.4337 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 3.1573 0.6445 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3921 1.3518 -1.8938 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6821 -5.0567 0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3327 1.4637 0.6897 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 3.0964 0.1188 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.5875 -0.5859 -0.0901 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7383 1.7362 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0722 1.8802 1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6327 1.5876 -0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5026 3.0012 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 0.4774 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0077 0.6507 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7412 1.9428 -0.2754 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3774 -0.9049 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6175 -1.5533 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2207 2.1216 -1.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9426 3.3512 1.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2242 -1.6932 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7869 0.6898 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7516 -2.9442 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 -3.0851 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5915 -3.6994 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0964 -0.6004 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1419 1.1003 -1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7609 -1.4802 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8062 0.2204 -2.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1160 -1.0698 -1.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 -5.6265 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 2.8986 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1862 1.2015 2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 0.7084 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9727 2.4725 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9488 3.9092 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5428 3.0157 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6318 1.9164 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5777 -0.7694 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4715 1.8086 -2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4886 3.1661 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9675 3.5882 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3340 4.2244 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6002 2.5010 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 -1.2421 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7476 -3.3621 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5482 -3.6862 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6882 1.4795 -2.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8224 -0.9432 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 2.0979 -1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0809 0.5391 -3.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6328 -1.7551 -2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 -6.7118 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 -5.4348 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6332 -5.3050 1.1579 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 7 1 0 0 0 0 1 22 1 0 0 0 0 2 28 1 0 0 0 0 5 19 1 0 0 0 0 5 48 1 0 0 0 0 6 25 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 21 45 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 60192342 > 0.8 > 1 21 42 20 10 30 38 17 49 7 50 32 23 39 9 22 27 19 35 12 34 11 24 52 46 40 51 36 6 43 25 13 45 14 8 48 33 5 29 44 3 18 26 2 16 31 4 41 47 37 28 15 > 39 1 1.45 10 0.16 11 0.31 12 0.31 13 0.27 14 -0.16 15 -0.33 16 0.45 18 -0.15 19 0.28 2 -0.19 20 0.27 21 -0.15 22 -0.01 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.19 29 -0.15 3 -0.65 30 -0.15 31 0.28 39 0.27 4 -0.65 45 0.15 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 6 -0.36 7 -0.75 8 -0.81 9 0.03 > 5.2 > 13 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 cation 1 9 cation 1 9 donor 4 7 10 11 12 rings 5 9 14 15 17 18 rings 6 17 18 21 23 24 25 rings 6 22 26 27 28 29 30 rings 6 8 10 13 14 15 16 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396765600000001 > 74.0023 > 66.167 > 10190108 129 18340218380450748065 10693767 8 17843654842853337287 11991303 11 17967252001488570047 12422481 6 17983038905220101147 12553582 1 17403449066934193410 12788726 201 17899128601049955698 13631057 29 18051148161723819660 13690498 29 18124336027824264310 13785724 45 17762359289126089747 138480 1 16896519789341497819 14251757 5 18336558203970327790 14790565 3 18194976131876969169 14866123 147 18341060640052230715 15392192 29 17700158529631828254 15439362 3 16171995456080076284 15927050 60 18197778809355715085 19315092 285 14403482881352717558 19591789 44 18338517422085185017 19958102 18 18335414617351406260 20775438 99 18126817569242475788 21344244 181 18272642464120273999 21781051 124 18186528696263297417 22849339 104 18338251408927547246 23559900 14 18342173384637996496 3298306 158 18195520402821934885 3383291 50 18339921511303471979 340366 18 18113622257426191636 4058900 60 17825666643697399701 463206 1 18264494979937332098 474144 1 17679576741064385866 5309563 4 17691412223190676182 563151 248 17632308861156538641 56633871 153 18051710020640068451 57307002 29 18189918451719999622 613672 6 17835790172928237735 6823239 73 18199192970060658490 7399639 24 17624126501285454536 9709674 26 18342454902279192704 > 596.12 10.47 6.09 1.53 9.9 8.12 0.21 -0.09 4.5 -7.23 -1.45 0.89 -1.06 1.79 > 1293.132 > 333.1 > 2 5 10 $$$$