2892073 -OEChem-05132406533D 57 61 0 0 0 0 0 0 0999 V2000 -1.2072 -0.0658 -1.9446 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9493 -2.1716 0.9104 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 2.4609 0.4073 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0760 0.1465 -0.5801 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9384 0.0464 -0.1612 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0326 0.1541 0.7341 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0128 0.0404 -1.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6644 0.3107 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3109 -0.6521 -1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0878 0.8666 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 0.0799 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 0.2041 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 0.1156 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6377 0.2743 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3122 -0.0396 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7399 -0.0684 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0149 -1.2327 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1478 1.2019 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 -1.1409 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7156 1.3425 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0464 -1.1889 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0321 1.0192 0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1132 -0.1795 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6328 -2.4890 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8973 2.3473 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7180 -1.4450 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8505 0.9774 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4223 -1.2745 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4079 0.9334 0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9816 -2.5913 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2455 2.2317 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1029 -0.2135 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2152 1.0627 -2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5472 -0.4966 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6609 -0.6815 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0429 0.9665 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1046 -1.6900 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9773 -0.6652 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0758 1.8966 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4737 0.8859 1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9771 1.1755 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0448 -0.5911 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8897 0.8848 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8498 -0.8475 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.4902 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4790 1.2475 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5468 -2.0406 -0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5262 1.9344 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0813 -3.3984 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4501 3.3375 -0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7709 -1.5497 -0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9055 0.9117 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9634 -2.1684 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9390 1.7607 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4608 -3.5656 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8267 3.1201 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1742 -0.2800 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 19 2 0 0 0 0 3 20 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 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 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 19 1 0 0 0 0 17 24 2 0 0 0 0 18 20 1 0 0 0 0 18 25 2 0 0 0 0 21 28 1 0 0 0 0 21 47 1 0 0 0 0 22 29 2 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 30 1 0 0 0 0 24 49 1 0 0 0 0 25 31 1 0 0 0 0 25 50 1 0 0 0 0 26 30 2 0 0 0 0 26 51 1 0 0 0 0 27 31 2 0 0 0 0 27 52 1 0 0 0 0 28 32 2 0 0 0 0 28 53 1 0 0 0 0 29 32 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 2892073 > 1 > 2 51 6 33 18 57 21 42 50 26 41 46 43 30 5 20 7 17 60 53 13 54 1 44 11 36 49 47 35 16 10 22 61 3 12 39 34 25 19 38 55 9 37 29 28 56 8 4 59 31 15 58 40 14 48 23 52 32 45 24 27 > 40 1 -0.57 10 0.37 11 0.57 12 0.06 14 0.3 15 0.1 17 0.09 18 0.09 19 0.54 2 -0.57 20 0.54 21 -0.15 22 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 -0.66 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.42 7 0.3 8 0.3 9 0.37 > 7.4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 6 15 21 22 28 29 32 rings 6 16 17 23 24 26 30 rings 6 16 18 23 25 27 31 rings 6 4 5 7 8 9 10 rings 6 6 16 17 18 19 20 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 002C212900000002 > 96.0485 > 45.749 > 10 15 18060421322796823639 10076449 9 15719395032532055013 10299344 5 18272931626682151479 10391435 84 16805610295825679643 10677351 14 18260539023258474439 12013929 2 18410854327443822765 12013929 94 18338801230205525123 12082328 90 18410572873651954253 12089408 11 18202282507487661089 12144603 126 18059578031153307260 12664476 115 17894347791707446036 12730499 353 17894345563130700090 12838862 33 15357970205615317625 13617811 41 16486981691578369408 13627175 23 18273219689864478835 14118638 360 15864342507369867345 14251764 18 18131911568444506869 14512766 119 15865736623979484159 150020 25 17894351077367691275 15183329 4 17418378003930242968 15419008 47 17167857565313159909 15510794 2 18040158435445419451 1577012 14 17846208990498897997 15840311 113 18335425686204749596 17324776 126 16337482406185600487 19301679 30 17631176277800678526 20105231 36 18040716948112411763 20771845 140 17060332978112855774 21095086 128 18411980269867880127 21150785 3 12251904789743033231 21772524 286 17986963943152562857 21781055 127 16414932889422723483 21792934 111 12175625074853865883 21792938 703 17750238174905975291 232437 2 18409731750786872811 23516275 137 18200613409571419507 23522609 53 17988103148260958896 2747138 104 17095248012353843925 3092352 35 18131350822110450247 335352 9 18335990801597089190 335507 130 17749105612422668615 3383291 50 16153431658438639993 397638 26 14333404580180511141 4073 2 18114465664238123346 439807 62 18343584036164449744 45270241 37 18411705417963024436 45377200 153 18114465673651368003 4625314 4 18333730243590531461 59520757 100 16009042730084299026 67123 10 18408887348016950825 9663363 56 16081084893311793039 > 625.99 35.4 2.13 1.1 55.65 0.24 -0.3 2.69 0.89 -5.71 0.16 0.92 0 -1.5 > 1374.551 > 335.1 > 2 5 10 $$$$