56596515 -OEChem-04252408173D 58 61 0 1 0 0 0 0 0999 V2000 -4.8220 -0.0152 0.8107 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2927 4.0935 0.1366 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.1274 1.9022 -0.3005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3689 0.3032 -1.5078 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5187 -1.5183 -2.9802 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2025 -1.3933 1.6757 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -0.4147 1.9661 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0996 0.7080 0.1071 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9127 2.9015 -0.3796 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0481 -0.1120 -0.2551 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4432 -1.0719 -0.2564 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6494 2.0999 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 0.5850 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8131 3.0218 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3609 1.5066 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5380 -1.9703 0.0106 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6725 -1.1371 0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1447 -3.0911 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0229 3.7790 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 -3.9337 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 -0.3685 0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 -0.8458 -1.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2894 0.4732 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3131 -3.5822 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2649 -5.0640 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0807 1.2531 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3680 -4.3609 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 -5.8427 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1064 -5.4911 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 2.1112 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4690 1.6203 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8854 3.4220 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4895 2.4400 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9058 4.2418 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2078 3.7507 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2052 2.4372 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 2.1843 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5629 -0.4492 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8550 0.8227 -1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4439 4.0545 0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1559 2.7828 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8029 1.1703 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1361 1.4192 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9321 -2.4314 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5880 0.0505 -1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0128 -3.7425 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 -2.7124 1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8217 3.7200 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4470 3.5259 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6942 4.8239 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -2.7194 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -5.3466 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9544 1.2950 2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3928 -4.0894 0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5864 -6.7223 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9277 -6.0977 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7043 5.2657 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9904 4.4039 -0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 22 2 0 0 0 0 6 17 2 0 0 0 0 7 21 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 45 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 26 30 1 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 35 2 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 M END > 56596515 > 1 > 1 63 65 30 71 28 62 66 42 46 26 52 39 19 49 55 73 38 14 51 59 67 16 36 57 56 15 21 8 54 48 13 53 34 58 35 23 7 50 64 6 44 25 47 60 69 37 68 18 45 17 43 33 61 5 27 32 31 40 20 41 24 29 72 22 70 10 12 4 2 11 9 3 > 44 1 -0.18 10 -0.42 11 -0.42 12 0.27 13 0.27 14 0.27 15 0.27 16 0.36 17 0.57 18 0.14 19 0.27 2 -0.18 20 -0.14 21 0.62 22 0.58 23 0.12 24 -0.15 25 -0.15 26 -0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.18 30 0.03 31 0.18 32 0.18 33 0.18 34 -0.15 35 -0.15 4 -0.24 45 0.37 5 -0.38 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.57 7 -0.57 8 -0.55 9 -0.81 > 8.6 > 9 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 cation 5 4 11 21 22 23 rings 6 20 24 25 27 28 29 rings 6 30 31 32 33 34 35 rings 6 8 9 12 13 14 15 rings > 35 > 0 > 1 > 1 > 0 > 0 > 1 > 2 > 035F982300000001 > 86.0319 > 45.672 > 10050765 1 18338800139341399330 11062273 19 17761497989337750838 11115154 58 17616523395512734671 11386260 185 17184171852669196141 12107183 9 18262225648499349888 12608794 3 18046877456750555514 12677640 9 18122911103198384973 12788726 201 18046617086890327154 13583140 156 17906455420700026413 13590594 115 17688878952774473203 14068700 675 17614277097814509564 14068700 686 18263087622239110801 14190465 44 18270663377560727336 14790565 3 18410292467230348779 15198563 99 18051415368070249343 15400415 2 18410573942356045216 15444296 8 17626103414217321887 15684973 49 17985799693266085166 15890870 6 18410293584413411196 18681886 176 17978220561271740154 19319366 153 18127957638420506923 20238998 120 17617655904882953198 21756936 100 18412258476332137660 23522609 53 17557990551022463353 23559900 14 17688868636584001809 23929065 36 18052243292389878360 25222932 49 17914313720936112815 255183 313 18124624082495544411 27425 322 18341331111053392398 283562 15 17973999850261334722 3103668 31 18193555808062702839 34797466 226 18200880548326357381 376196 1 18042971973672766587 4058900 60 18269846323697523680 469060 322 16517355816249307430 6695519 79 18269015149305542057 7288768 16 17968094257228180680 9981440 41 18262249845412009801 > 701.93 13.27 8.7 1.44 6.89 10.38 0.75 -23.85 0.45 -2.48 0.5 0.29 0.79 0.23 > 1451.411 > 405.9 > 2 5 10 $$$$