56596526 -OEChem-03292403043D 58 61 0 1 0 0 0 0 0999 V2000 -4.2365 -5.7198 -0.8751 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6388 0.8971 0.8703 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 4.4076 0.0779 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.6388 3.1178 -0.2675 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2019 0.6386 -1.4796 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3724 -1.4792 -2.9239 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 -1.6634 1.7086 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1161 -0.2101 1.9995 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2815 0.2437 0.0864 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4007 2.1260 -0.4629 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1142 -0.4149 -0.2496 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3940 -0.9684 -0.2104 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3373 -0.0649 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0484 1.6895 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6314 0.6774 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3422 2.4322 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 -2.0166 0.0691 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5966 -1.3528 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7947 -3.0438 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6348 2.8325 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 -3.7144 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1362 -0.1521 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0569 -0.7003 -1.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0796 0.8308 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7113 -3.1613 0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3876 -4.8876 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 1.7373 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8771 -3.7814 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5534 -5.5078 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7981 -4.9547 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6850 2.7392 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0473 2.4495 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2122 3.9836 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9368 3.4040 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1016 4.9382 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 4.6483 -0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5422 -1.1427 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0246 0.2003 -1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6504 2.0700 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3006 1.9073 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0273 0.2983 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3762 0.4571 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1339 3.5090 0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6555 2.1656 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 -2.5514 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6747 -0.2035 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 -3.8156 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6096 -2.6095 2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4075 2.6371 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0259 2.5390 0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4684 3.9155 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7968 -2.2612 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5764 -5.3265 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 1.7826 2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8401 -3.3410 0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 -6.4210 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7506 5.9130 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1424 5.4044 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 23 2 0 0 0 0 7 18 2 0 0 0 0 8 22 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 18 1 0 0 0 0 11 46 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 52 1 0 0 0 0 26 29 2 0 0 0 0 26 53 1 0 0 0 0 27 31 1 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 36 2 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 M END > 56596526 > 1 > 1 64 66 35 67 22 52 75 23 60 38 5 69 71 58 28 46 36 68 54 47 18 21 70 7 63 65 30 43 74 49 39 15 59 14 6 13 42 55 51 44 56 73 4 53 48 20 61 45 16 37 50 26 27 62 19 29 57 33 41 12 40 34 24 3 32 17 72 11 31 25 10 9 2 8 > 44 1 -0.18 10 -0.81 11 -0.42 12 -0.42 13 0.27 14 0.27 15 0.27 16 0.27 17 0.36 18 0.57 19 0.14 2 -0.18 20 0.27 21 -0.14 22 0.62 23 0.58 24 0.12 25 -0.15 26 -0.15 27 -0.18 28 -0.15 29 -0.15 3 -0.18 30 0.18 31 0.03 32 0.18 33 0.18 34 0.18 35 -0.15 36 -0.15 4 -0.18 46 0.37 5 -0.24 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.38 7 -0.57 8 -0.57 9 -0.55 > 8.6 > 9 1 10 cation 1 11 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 5 12 22 23 24 rings 6 21 25 26 28 29 30 rings 6 31 32 33 34 35 36 rings 6 9 10 13 14 15 16 rings > 36 > 0 > 1 > 1 > 0 > 0 > 1 > 2 > 035F982E00000001 > 86.7146 > 45.672 > 10050765 1 18410857681755726410 11062273 19 17400928496805408454 11115154 58 17975970187999438239 12608794 3 17901918904617430962 12677640 9 18267027343388299532 12788726 201 18190170385822217586 13540713 5 18187351148336597722 13590594 115 17977390761074444483 14068700 675 17902227055525124182 14068700 686 18119536440641876777 14190465 44 18270100389010577152 14790565 3 18337953363866521339 15198563 99 18195250137752292447 15400415 2 18266177232195962488 15444296 8 17913207843338772519 15890870 6 18337954472607355236 15927050 60 18409450259099966762 15979999 66 17620188071830269247 18365409 1 18410012165560536431 19319366 153 17983276150416926693 20238998 120 17833547173365151766 23522609 53 17413590546343097617 23559900 14 17328299152705222385 23929065 36 18195795487588968248 255183 313 18197244583605695035 27425 322 18268991994751857062 283562 15 18189893304750200050 3103668 31 18265612259686607935 4058900 60 18125731092825053640 4066623 53 17908984662569242863 > 724.38 13.25 9.65 1.44 20.16 8.21 0.63 -17.9 1.05 -14.5 1.01 0.16 0.78 -0.38 > 1490.33 > 422 > 2 5 10 $$$$