8028225 -OEChem-03282416403D 52 54 0 1 0 0 0 0 0999 V2000 1.2899 2.6541 0.3369 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7225 2.2208 -1.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5378 2.6379 2.5263 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7265 2.3494 1.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6040 -0.3830 -1.9241 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 -0.6252 0.3245 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5991 -3.0636 0.6553 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5045 -3.7794 2.1710 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9793 -0.3592 1.3529 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0895 0.8352 1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 -1.6966 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1469 0.6568 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2267 -0.3660 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0175 -1.8088 0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9425 -0.7591 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 -0.4949 -0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4814 -0.2424 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6559 2.1490 1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9733 1.8463 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 -0.5004 -1.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6193 -0.2479 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9402 -2.8484 1.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1435 -0.7526 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9601 -0.8972 -1.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4931 -0.3768 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3574 -0.8838 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1740 -1.0283 -2.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3725 -1.0216 -1.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 3.9349 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4533 3.3690 -1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4035 -0.5181 -3.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2923 -0.2486 2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1153 -0.5914 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5941 -0.1404 2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1066 -3.8951 0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5324 -3.1533 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0590 -0.6038 -2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6014 -0.1512 0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1444 -0.6461 1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0323 -0.9033 -2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2907 -0.8785 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1858 -1.1353 -3.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3177 -1.1235 -2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 3.8750 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 4.2326 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 4.6784 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 4.2398 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1707 3.5722 -2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5289 3.1714 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3921 -0.5030 -3.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8416 0.3281 -3.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9449 -1.4808 -3.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 29 1 0 0 0 0 2 19 1 0 0 0 0 2 30 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 25 1 0 0 0 0 5 31 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 22 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 11 22 1 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 17 34 1 0 0 0 0 20 25 2 0 0 0 0 20 37 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 23 26 1 0 0 0 0 23 39 1 0 0 0 0 24 27 2 0 0 0 0 24 40 1 0 0 0 0 26 28 2 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 8028225 > 1 > 1 2 > 42 1 -0.43 10 -0.12 11 -0.07 12 0.11 13 -0.14 14 0.2 15 0.1 16 -0.15 17 -0.15 18 0.71 19 0.71 2 -0.43 20 -0.15 21 -0.15 22 0.49 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.57 30 0.28 31 0.28 33 0.15 34 0.15 35 0.4 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.36 6 -0.3 7 -0.9 8 -0.56 9 0.42 > 7.4 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 6 13 16 17 20 21 25 rings 6 15 23 24 26 27 28 rings 6 6 9 10 11 12 14 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 007A804100000001 > 118.997 > 50.77 > 10165383 225 17894920645950403643 10190108 129 18262539030603570649 11445158 3 16955961938986189745 12553582 1 18340752802629528203 12788726 201 18260271832382744876 13140716 1 18048012345570665043 13149001 5 18193563487194968946 13540713 5 18119521034177123771 13911987 19 17749398095659521599 15475509 8 17988936535155911067 16752209 62 18334857191068708298 17492 54 17749398078405409444 1813 80 17988920084919496804 20775438 99 17554299785859275711 21641784 216 18187359892388651093 23419403 2 17979939402919825483 23559900 14 18338796853279727696 25147074 1 18120364372464725075 2838139 119 15357969088207052318 3633792 109 17968094175998237630 376196 1 17406238489406068633 46194498 28 18200581626838790013 469060 322 18041863734893413345 484985 159 15478491888309163886 6669772 16 18119793953641972394 70251023 43 18130215051951841495 > 593.68 9.87 3.79 2.52 0.93 2.3 -1.34 -3.33 -9 -0.4 2.04 1.94 -0.66 0.1 > 1284.375 > 320.9 > 2 5 10 $$$$