67716628 -OEChem-03292403143D 67 71 0 0 0 0 0 0 0999 V2000 -3.3597 4.0310 -1.1163 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9394 5.3958 -1.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0590 -3.0592 -1.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6302 -3.0798 0.9483 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2432 -0.7456 0.4504 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0342 -0.4550 1.1289 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2604 1.5659 0.6607 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 -0.3599 1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 1.4811 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 0.1691 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1496 0.2912 1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 2.1592 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2536 -0.6716 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6225 -0.3949 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -1.6307 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2686 2.1115 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1520 3.4743 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2211 3.4264 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0093 4.1082 -0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5993 -1.4707 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0416 -0.6827 1.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9860 0.8544 1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0422 -2.7931 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6067 -1.3016 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8395 -1.3325 -1.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7330 -2.2812 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1754 -1.4930 1.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5211 -2.2923 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3337 1.1971 1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5158 -3.6572 -1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9544 -0.9589 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 -2.1966 -2.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 0.2905 0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 -3.3590 -2.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5589 3.2586 -1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1392 6.4232 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 -2.9892 -2.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3809 -3.0328 2.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8739 0.3190 2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 -1.2391 2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 1.5448 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0925 4.0234 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9494 -1.4237 -1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7844 -0.0652 2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2506 1.6047 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 -3.0605 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3534 -2.2862 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3473 -0.4274 -2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7396 -1.4505 2.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6170 2.1736 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 -4.5638 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7211 -1.6655 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 -1.9637 -3.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3672 0.5580 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 -4.0317 -3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3629 3.8961 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8329 2.9840 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4998 2.3901 -1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0605 7.3900 -0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3711 6.3707 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1346 6.3423 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6102 -3.6698 -3.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1913 -3.3446 -2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1996 -1.9879 -2.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7949 -3.3941 3.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8019 -2.0370 2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2263 -3.7188 2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 35 1 0 0 0 0 2 19 1 0 0 0 0 2 36 1 0 0 0 0 3 26 1 0 0 0 0 3 37 1 0 0 0 0 4 28 1 0 0 0 0 4 38 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 13 1 0 0 0 0 12 17 2 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 14 24 1 0 0 0 0 15 23 2 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 20 26 1 0 0 0 0 20 43 1 0 0 0 0 21 27 2 0 0 0 0 21 44 1 0 0 0 0 22 29 1 0 0 0 0 22 45 1 0 0 0 0 23 30 1 0 0 0 0 23 46 1 0 0 0 0 24 31 2 0 0 0 0 24 47 1 0 0 0 0 25 32 2 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 29 33 2 0 0 0 0 29 50 1 0 0 0 0 30 34 2 0 0 0 0 30 51 1 0 0 0 0 31 33 1 0 0 0 0 31 52 1 0 0 0 0 32 34 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > 67716628 > 1 > 4 35 64 50 36 70 32 57 73 54 34 14 69 66 62 51 29 37 33 12 16 58 46 13 23 71 67 9 41 53 47 55 65 24 11 18 63 21 15 61 39 26 49 68 25 48 44 10 59 72 42 22 31 45 20 43 40 52 28 60 38 6 56 17 7 2 30 27 5 8 19 3 74 1 > 51 1 -0.36 10 0.31 11 0.48 12 0.31 14 0.1 15 0.1 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.28 36 0.28 37 0.28 38 0.28 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.62 7 -0.62 8 0.51 > 9 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 acceptor 3 6 7 11 cation 6 13 20 21 26 27 28 rings 6 14 22 24 29 31 33 rings 6 15 23 25 30 32 34 rings 6 6 7 9 10 11 12 rings 6 9 12 16 17 18 19 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0409461400000004 > 180.4166 > 60.945 > 10169797 241 17251776901271930203 10258939 38 18408605868471408810 10369192 42 17418098758737676904 10411042 1 18261675990615375033 10675989 125 16757184170080722640 11093857 51 14957376642352797567 11578080 2 18127419960007182600 12106331 60 18335134289795920042 12166972 35 16950845911730268742 13383668 254 16343406376438015562 14840074 17 18200030788946285454 15324884 4 17914586455417252856 15444296 9 17988932175970490574 17980427 23 17530973462719433142 1813 80 18338535130546777595 20775438 99 17979619157373151855 2132832 1 17749399191055439324 21796203 349 17975723845316145259 2260408 40 17771661002867437091 23559900 14 17406541516966142892 24771750 20 16597323450913213652 27425 322 17619335516379730004 3380486 145 18341338824973073457 469060 322 18271799181108364014 46939830 39 17977072954562487854 50677037 204 17840287150237588624 5969126 39 18336538399828620704 6700243 42 18055385524776060444 9982175 49 17839458126406312471 > 743.6 13.56 7.05 2.1 13.89 10.58 -0.79 -7.98 6.01 -9.24 -3.77 -0.99 -2.02 3.97 > 1639.197 > 399.4 > 2 5 10 $$$$