68281296 -OEChem-04242420053D 71 74 0 1 0 0 0 0 0999 V2000 -1.5901 0.5180 0.8671 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1446 1.4074 -0.0338 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0232 -2.0236 2.5054 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0903 2.7378 -1.6681 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0640 -0.6511 -0.2524 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1685 -1.8305 1.1946 N 0 0 1 0 0 0 0 0 0 0 0 0 0.5873 2.0929 0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1335 2.0095 2.1974 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8971 -1.8290 0.2653 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8829 -0.6786 0.4933 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9597 -1.4602 -0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0863 -0.9680 1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1691 -1.3932 0.3439 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1885 -3.1194 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1539 0.7433 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7326 1.3668 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 1.4985 -0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3720 -0.9742 1.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4382 -1.1800 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 -1.0694 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 2.1508 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8129 -2.4868 2.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1494 2.4123 -1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9582 -1.9558 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8223 3.0495 -1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0661 3.1790 -2.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1422 -2.5387 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5156 -2.1937 -1.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8461 2.3792 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8837 -3.3597 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2569 -3.0147 -2.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 -3.5976 -2.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9877 2.2525 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2585 1.9523 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 2.4316 1.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2884 1.8425 0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8844 2.3005 2.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4224 -2.0314 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3441 -0.5261 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4927 -0.9328 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4089 -2.3599 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4870 -1.4464 2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 -0.0488 2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9301 -2.4640 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6111 -3.5574 0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 -3.8833 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5291 -2.9508 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4098 -0.8006 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9753 -0.0661 1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8576 -0.1743 -0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2182 -1.8736 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2583 -1.3762 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 -0.3228 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 -0.5128 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -3.0265 2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3204 -1.7738 2.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5294 -3.2482 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1149 2.5360 -2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0291 3.7075 -2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1968 3.8925 -3.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5658 1.6382 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1252 -1.7270 3.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5086 -2.3518 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5946 -1.7462 -2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8074 -3.8109 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 -3.2000 -3.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0187 -4.2362 -2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4552 1.7978 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8286 2.6923 2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2976 1.6072 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7836 2.4362 3.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 15 2 0 0 0 0 3 18 1 0 0 0 0 3 62 1 0 0 0 0 4 29 2 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 7 21 1 0 0 0 0 7 29 1 0 0 0 0 7 61 1 0 0 0 0 8 36 2 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 23 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 24 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 25 2 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 26 2 0 0 0 0 23 58 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 27 30 1 0 0 0 0 27 63 1 0 0 0 0 28 31 2 0 0 0 0 28 64 1 0 0 0 0 29 33 1 0 0 0 0 30 32 2 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 68 1 0 0 0 0 35 37 2 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 M END > 68281296 > 1 > 1 28 39 5 63 24 66 49 32 25 21 16 53 31 58 27 20 44 67 42 51 46 36 61 56 45 34 18 55 41 3 60 14 59 40 19 54 65 7 12 30 23 64 38 50 62 8 2 10 57 29 47 11 33 43 17 35 13 6 9 15 26 37 68 48 22 4 52 > 48 1 -0.36 10 0.28 11 0.3 12 0.27 13 0.3 15 0.54 16 0.08 17 0.09 18 0.28 2 -0.57 20 0.41 21 0.12 22 0.27 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.54 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.09 34 -0.15 35 -0.15 36 0.16 37 0.16 4 -0.57 5 -0.66 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.37 62 0.4 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.55 70 0.15 71 0.15 8 -0.62 > 10 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 6 16 17 21 23 25 26 rings 6 24 27 28 30 31 32 rings 6 8 33 34 35 36 37 rings > 37 > 2 > 1 > 0 > 0 > 0 > 1 > 2 > 0411E3D000000001 > 134.6686 > 55.823 > 10032420 55 17678179291549163207 11488393 25 18272364244654835810 11513181 2 18201430411182034535 11607047 141 17702690790683562387 12156800 1 16517073039759986486 12422481 6 18337942506194667185 13140716 1 18191009124415888457 13540713 4 18337380548574188189 14725015 67 18263641779756297439 15297060 5 17908161106721996284 15840311 113 18200890496066207761 17909252 39 18272378521184071974 1979834 28 18268152126623860768 20028762 73 17615978042250515723 20775438 99 17980720979466954295 22182313 1 18334566937168288469 2260408 40 18267889313949945449 23559900 14 18336262332242506140 238918 7 18267849735931761688 4093350 32 18202566177235014083 4403749 210 17767091548912828440 46194498 28 18271523117985715854 508706 21 17968645021979490653 59755656 215 18340769329631807012 6823239 73 18264201422769049240 > 718.04 12.5 5.16 2.45 8.62 0.33 0.29 4.35 2.47 -5.41 -1.84 -1.22 0.08 5.63 > 1535.605 > 393.1 > 2 5 10 $$$$