11619439 -OEChem-03292406203D 53 56 0 1 0 0 0 0 0999 V2000 6.4999 -4.1323 -0.8070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6189 0.6472 0.4182 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2287 4.0551 1.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4648 -3.1668 1.4844 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8846 -4.9102 1.1511 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4567 0.9000 -0.4549 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.8773 2.2711 0.3813 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7607 2.0315 -0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2180 2.7723 0.5853 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6524 3.6681 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 1.6201 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9067 2.8551 -1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8912 1.7139 -1.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8685 -0.4343 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2464 2.9673 0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 -1.3998 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1019 -0.8500 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5528 2.3301 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4713 -2.7300 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5121 -2.1801 -0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6969 -3.1200 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7331 2.9189 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6213 -3.7109 1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 0.8062 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 4.3635 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 -0.3916 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4560 -0.3494 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4302 -1.5885 -0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2081 -1.5064 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1823 -2.7456 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5715 -2.7046 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2022 3.3812 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8972 4.4364 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5756 4.1930 -0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8085 0.9559 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1575 2.0156 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 2.4442 -2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2934 3.5102 -2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9422 1.1115 -2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8916 2.1210 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7608 1.4003 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1016 -1.0785 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7700 -0.1430 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4678 -2.4834 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0351 -4.1511 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3463 4.9041 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0550 4.5434 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 4.7850 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9745 0.5717 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 -1.6831 -0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8984 -3.8362 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2897 -1.4599 -0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6740 -3.6714 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 15 2 0 0 0 0 4 23 1 0 0 0 0 4 51 1 0 0 0 0 5 23 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 41 1 0 0 0 0 8 22 1 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 M END > 11619439 > 1 > 1 110 97 98 42 48 35 13 87 81 102 72 21 53 24 6 83 41 31 76 100 44 92 30 17 85 4 82 43 60 37 58 40 22 84 74 88 23 106 73 39 28 59 57 25 65 91 99 108 8 75 51 103 90 15 16 49 95 61 32 7 34 105 64 52 47 93 68 107 69 12 104 2 56 19 18 38 77 78 50 9 62 101 11 45 54 46 3 86 26 29 14 20 33 55 80 70 67 66 96 63 10 27 71 36 111 94 89 5 79 109 > 39 1 -0.18 11 0.37 13 0.37 14 0.1 15 0.71 16 -0.15 17 -0.15 18 -0.05 19 0.09 2 -0.08 20 -0.15 21 -0.15 22 0.05 23 0.63 24 0.33 25 0.18 26 0.05 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.18 4 -0.65 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.57 50 0.15 51 0.5 52 0.15 53 0.15 6 -0.84 7 -0.73 8 -0.57 9 0.3 > 7.2 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 acceptor 3 4 5 23 anion 5 2 8 18 22 24 rings 6 14 16 17 19 20 21 rings 6 26 27 28 29 30 31 rings 6 6 9 10 11 12 13 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 00B14C6F00000001 > 87.4698 > 55.88 > 10049733 234 17912399488087701206 10305334 12 17914059699084551929 10838868 158 17971486340783575154 10928967 22 17912655892685364789 11136131 41 18192422194895321632 11285246 1 18040722493067685226 11315621 136 18410291437098061564 11374522 301 17684953665950862722 11409948 41 17624957715561706479 117089 54 18341618130780660286 11828532 37 18043816605289920835 12120059 20 18337120003911607666 12645989 146 18272088331012836863 13402501 40 18049155863564931521 14114211 80 16534013606061490609 14251757 5 18335140847509269850 14279260 333 18051406276395402758 14659021 117 18410006603061183072 14866123 147 18342182116585733737 14910302 57 18334563677246302685 15320467 1 17114662376601771990 15351339 4 18116703037045976611 15392192 29 17985278378413738788 15728490 83 18339933601636319147 15803439 3 16959551544030613476 15927050 60 18123460580783040413 15968369 26 18051945268256297313 16067689 302 17977662336806171951 17492 89 18413385449485237532 17627616 140 17828761746785106347 17909252 39 18341054133261004536 19301676 85 18052534370681874039 19311894 1 18267868272214071899 19319366 153 17696186285525263852 20775530 9 18263640826515604833 22393880 68 18187352195395948709 23379529 103 18410575097748785224 23559900 14 18340475712413649161 23572383 38 18342165640711059458 25025965 108 17055243222301791430 325973 47 18412548729747845278 395649 100 18195815068820384326 404807 14 18339929311686858747 4280585 95 18265606586076903984 437795 96 18267857475062474090 4394409 98 17466478149931246149 4435113 14 17916318134464532766 463206 1 18267311937022229472 474144 1 17461984493301379643 49967989 163 18194143849558439990 508706 21 18334572434505212367 54324442 115 18410014325238995954 6376802 137 17632008633830225762 6376802 90 18263904584647978316 6431902 208 18272644606997464700 7970288 3 18269272366338651270 > 611.13 14.75 7.29 1.18 13.51 0.91 0.14 15.1 4.6 -0.88 -1.43 -1.06 -0.07 2.9 > 1305.084 > 341.5 > 2 5 10 $$$$