2983935 -OEChem-04182420433D 52 55 0 0 0 0 0 0 0999 V2000 0.6587 5.1103 0.0720 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7458 1.1803 -0.7081 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9768 1.0789 0.7470 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 -2.7060 1.9273 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 2.4821 -1.5341 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 1.0563 0.3406 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5913 -1.6455 0.9334 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4617 1.7229 0.1234 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8980 3.5197 0.8414 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1198 -2.6745 -0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8891 -2.5541 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9494 -1.3821 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1733 -1.2544 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1376 -0.1848 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 -0.1800 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 -0.9367 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 0.3538 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9649 -1.8297 1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7936 2.0587 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4234 -2.4399 1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4932 2.6354 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 3.9699 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6334 2.2320 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8588 4.3651 0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5832 -0.1672 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5958 -1.2785 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7054 -1.1684 -1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4087 -2.4012 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6445 -2.1992 -1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3479 -3.4319 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4659 -3.3309 -0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7972 -2.8965 -1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7389 -3.5161 -0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2192 -3.3991 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.6191 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2948 -1.1756 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8439 -1.5129 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0477 -0.2550 -2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6718 0.7441 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7445 0.7018 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2738 -0.9893 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7682 -3.2012 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2546 -1.7812 1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0319 -2.9192 2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5266 0.3166 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5916 -0.5922 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0789 5.4015 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8552 -0.2912 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5439 -2.4905 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5151 -2.1205 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2092 -4.3129 0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1973 -4.1334 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 23 1 0 0 0 0 3 25 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 40 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 7 41 1 0 0 0 0 8 21 2 0 0 0 0 8 23 1 0 0 0 0 9 23 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 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 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 25 46 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 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 2983935 > 1 > 1 106 58 163 141 96 36 84 109 124 46 30 157 62 21 125 164 65 83 51 92 166 178 97 105 48 19 107 34 118 49 177 40 153 59 16 72 145 110 3 180 136 79 15 27 54 68 160 137 61 172 22 6 89 37 4 81 133 74 24 44 14 176 33 94 148 104 171 5 82 52 102 95 17 101 2 173 127 28 132 29 103 151 174 123 73 88 128 98 70 138 7 152 111 43 155 113 156 130 149 116 86 117 50 42 162 60 134 112 35 120 121 69 26 11 115 39 143 159 169 167 56 41 66 165 154 47 31 38 23 25 131 87 175 80 85 168 140 158 45 146 32 144 64 93 135 71 12 142 10 147 99 20 63 57 53 150 9 67 76 122 126 8 100 55 170 182 139 13 114 108 90 181 119 78 18 129 91 161 75 77 179 > 37 1 -0.18 11 0.18 13 -0.18 14 0.18 15 -0.14 16 -0.09 17 0.1 18 0.72 19 0.54 2 -0.08 20 0.3 21 0.4 22 0.18 23 0.72 24 0.16 25 0.37 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.33 30 -0.15 31 -0.15 4 -0.57 40 0.37 41 0.37 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.49 7 -0.73 8 -0.62 9 -0.62 > 8.8 > 10 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 3 8 9 23 cation 5 2 13 15 16 17 rings 6 10 11 12 13 14 15 rings 6 26 27 28 29 30 31 rings 6 8 9 21 22 23 24 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 002D87FF00000001 > 73.857 > 50.806 > 10190206 1 18261684697005057878 10622 236 18043518435004619506 11513181 2 18195816154545153398 11552529 35 18195244412730237016 11607047 403 18055053618488746560 117089 54 18199756851558922830 12124843 1 18186797024040069823 1361 4 18269559343491040406 13631057 29 18411699863921307780 13782708 43 17489586727915985550 14068700 675 18409728469368613661 14429380 30 18411422829798356487 14681490 219 18408320007995406511 14866123 147 18342181025832851937 14904385 45 18336550516738711891 14931854 50 18187354446576003559 15183329 4 18408324384747130810 15250474 111 18046621214269320498 15264996 163 18261115115548239241 15351339 4 18114167641005706867 15400415 2 17402894423812435560 15803439 3 17247494999551028229 15876981 60 18337399257641361213 15927050 60 17476639153785587135 15968369 26 17687451778233726373 16067689 302 17543910566005491003 17138139 8 18333732394989429922 17909252 39 18342175604492179434 19246450 95 18055659247938474529 19311894 1 18124320410985129912 19319366 153 17691972982758386533 20028762 73 18411417294044974142 20775438 99 17692511730702956407 20775530 9 18337662088476087219 208703 8 18342453764044372495 21120745 212 18341331098485345241 21133410 171 17684040852551518251 23536364 44 18335692832922485039 23559900 14 18265884934607586215 3504750 166 17902786367725810410 4017518 198 16679763157963319867 42767 28 18113328739567034299 463206 1 18335707135274558169 6669772 16 17691403431445225877 6700243 42 17628951991595575932 7970288 3 18341330084709533199 > 615.87 16.27 6.31 1.27 1.35 6.93 -0.08 -21.09 6.98 4.43 -1.03 0.12 -0.6 -1.97 > 1296.113 > 348.8 > 2 5 10 $$$$