57392587 -OEChem-05082405263D 53 56 0 1 0 0 0 0 0999 V2000 -10.1125 -1.0025 0.2976 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6350 1.2567 -0.7636 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2686 -2.3933 0.0341 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3043 -0.2199 0.6992 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3526 1.0827 0.0629 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.3199 -1.0409 0.3786 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4349 2.4674 -0.7001 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8044 3.4958 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 1.6392 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 2.8474 1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 2.0366 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2978 1.5915 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1204 -0.0719 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8891 1.5502 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4850 -0.0571 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 -1.2373 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0328 0.7147 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2503 -1.2078 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2865 -2.3880 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6511 -2.3732 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0641 -0.5206 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6731 -1.1926 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2241 -0.1896 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8929 -1.3245 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6521 -0.3867 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5068 0.3393 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1768 -1.3033 0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8861 0.1489 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5561 -1.4937 1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4108 -0.7676 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 3.0292 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4665 4.2522 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 4.0276 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 0.8564 -1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 2.2795 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8369 3.6235 2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8217 2.1985 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5090 2.7131 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1280 1.5171 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 0.9778 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 2.2052 -1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9692 0.8482 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4568 -1.2736 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8187 -3.2961 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2090 -3.2913 -0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4688 -0.9451 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 -2.3666 0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1178 -1.3315 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1630 1.0470 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5311 -1.8787 1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2274 -2.3726 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5407 0.7170 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9511 -2.2107 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 22 1 0 0 0 0 3 51 1 0 0 0 0 4 22 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 21 1 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 2 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 15 18 2 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 M END > 57392587 > 0.8 > 4 10 40 48 110 145 182 102 166 36 70 5 142 71 216 89 1 13 181 81 169 117 114 46 119 135 25 144 186 170 11 130 35 118 171 123 210 212 56 162 31 139 42 39 24 154 176 86 128 197 205 160 23 104 153 78 137 84 67 107 148 150 87 62 165 195 12 200 72 124 108 143 47 168 215 57 155 174 91 103 98 26 29 15 201 96 151 41 95 147 8 208 121 184 58 111 37 76 133 113 93 172 99 3 132 105 127 189 65 27 116 192 14 194 34 59 163 68 101 9 125 199 198 178 190 188 44 53 16 52 149 43 207 141 179 146 82 2 66 196 21 64 60 106 209 158 203 134 126 94 49 161 85 211 28 18 90 100 122 213 129 20 206 79 185 61 156 33 55 180 120 136 191 202 183 30 17 175 187 193 69 140 80 167 63 83 7 77 138 54 32 214 97 73 204 74 159 50 22 173 164 177 75 157 6 152 92 115 112 51 131 19 109 38 88 45 > 39 1 -0.18 11 0.37 12 -0.29 13 0.1 14 -0.11 15 -0.15 16 -0.15 17 -0.01 18 0.09 19 -0.15 2 -0.08 20 -0.15 21 0.05 22 0.63 23 0.33 24 0.18 25 0.05 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.18 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.84 50 0.15 51 0.5 52 0.15 53 0.15 6 -0.57 7 0.14 9 0.37 > 6.2 > 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 acceptor 3 3 4 22 anion 5 2 6 17 21 23 rings 6 13 15 16 18 19 20 rings 6 25 26 27 28 29 30 rings 6 5 7 8 9 10 11 rings > 30 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 036BBDCB00000004 > 88.3474 > 45.73 > 10625338 86 14548735071324878450 10666366 153 17894905231834368733 11297750 10 18336816529580774060 11409948 8 18341883114321930384 11456790 92 17775294880770895161 117089 54 18054797178713361062 11828532 37 18041572437004931635 12202916 173 18408323268224426066 12592606 108 18408885153046361687 13008946 282 17131260384848735305 13402501 40 18409165490009667822 13533116 47 18272652380688284297 13673619 4 18333450932586897948 13685833 64 18409729552122111940 13811026 1 18335420166401361038 14216079 64 18408041805693955199 14294032 229 16371837436952165965 14347424 109 18202002174371559921 14725015 67 18408319969176897778 14856354 85 14923946774149459819 15183329 4 17603584119485381673 15351339 4 17823413808522297114 15419008 47 18113894949263444965 15510794 2 18259984907820379715 15510800 12 18261119560343369474 15840311 113 13686294708798732658 1754911 235 7925912565610276235 18608769 82 18186800292261566279 19301679 30 17916594116093136094 19315958 150 18339077223891466544 20105231 36 17167870786081833219 20501277 279 18201712999789651288 20737093 207 17242158052647832826 21049683 271 18409732872765705276 21057603 130 17703501156459753030 21130935 74 18268152149148438035 21267235 1 18334295361684993612 21682296 61 18409454678810653215 21781051 124 17168157775427351523 21792934 111 18343016697498451769 23559900 14 18188491401190634901 23569917 315 18188779470060853739 24893992 56 17894912949274194339 249057 3 18342458161927619247 3004659 81 17603866719200335092 3383291 50 18335139795427204323 4112364 45 14836112295726573442 439807 62 18113339708654603566 4461854 278 17775284967686501318 46194498 28 17821728368776486172 6138700 20 18187083940792279019 6438161 24 18333732424706073663 9831232 110 18260268547160219831 9962374 69 18342167921138415759 > 601.4 28.38 3.01 1.04 28.56 1.51 -0.1 -20.39 -3.3 -5.26 -0.28 0.08 0.34 2.1 > 1279.496 > 337.5 > 2 5 10 $$$$