70229203 -OEChem-03282421533D 63 65 0 1 0 0 0 0 0999 V2000 -3.0802 -0.8312 1.9065 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7965 -4.2754 1.1258 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8711 -4.8957 -0.7735 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4690 1.1086 -0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0006 -2.3562 -0.8553 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6580 -0.0784 0.9617 N 0 0 3 0 0 0 0 0 0 0 0 0 -5.7018 1.9664 -0.2339 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7296 -2.5300 -0.2051 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6147 -1.9201 -1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3615 -1.6291 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1968 -0.3874 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6307 -2.6025 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4933 -4.0151 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -1.0924 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7319 -1.2033 -0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0343 0.5590 2.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 -0.1192 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -2.3343 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5228 0.5246 1.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0128 -1.2176 -1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4071 -0.0984 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9795 0.6440 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9464 -1.5113 1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2505 1.1323 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5690 -0.0554 -1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5577 2.4337 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8939 0.6477 -2.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 2.6012 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1998 3.4898 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0318 2.6165 -1.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6235 2.0094 -2.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6121 3.8250 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5481 4.7136 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2543 4.8812 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7613 -2.0907 0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3662 -2.5839 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -0.9839 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3355 -3.0851 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 0.3766 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5178 -3.5726 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3168 0.0313 3.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3814 1.5908 2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0346 0.8489 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5578 -3.0956 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0607 1.0194 2.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2521 1.0697 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0285 -2.0485 -2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1341 -0.3124 -2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8782 -1.3495 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 -0.0430 0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6410 -1.9282 2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3939 -2.0682 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0209 -1.7053 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6409 -5.2363 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7975 -1.1140 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3569 0.1363 -3.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7443 1.8075 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2060 3.3760 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8003 3.6765 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8681 2.5775 -3.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6066 3.9572 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0476 5.5359 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 5.8343 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 13 1 0 0 0 0 2 54 1 0 0 0 0 3 13 2 0 0 0 0 4 24 2 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 38 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 22 1 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 17 1 0 0 0 0 11 39 1 0 0 0 0 12 18 2 0 0 0 0 12 40 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 3 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 25 2 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 31 2 0 0 0 0 27 56 1 0 0 0 0 28 32 1 0 0 0 0 28 57 1 0 0 0 0 29 33 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 34 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > 70229203 > 1.2 > 2 82 103 125 73 157 221 219 205 1 50 33 117 242 38 172 158 156 239 217 235 124 230 110 164 128 222 179 146 54 88 184 15 63 153 105 99 155 122 160 76 43 199 232 66 215 81 178 238 86 202 126 207 101 70 163 89 154 56 210 46 34 98 119 147 39 243 85 214 12 234 174 241 231 90 168 120 133 57 100 145 149 233 191 106 74 65 4 194 167 60 136 169 52 192 236 23 104 226 185 84 216 141 161 152 53 109 91 36 240 25 31 116 96 7 227 114 181 225 129 213 112 211 13 150 130 20 196 79 113 140 71 6 159 92 102 107 143 162 197 203 139 118 19 229 27 62 188 83 132 37 123 41 9 166 173 18 131 209 134 108 87 201 42 30 78 182 171 148 138 11 16 115 220 190 95 77 40 237 45 224 195 175 21 94 61 68 170 198 204 35 80 69 93 72 187 200 51 127 97 177 49 44 176 183 67 24 223 55 121 29 218 17 8 144 10 64 14 186 180 208 59 47 212 58 193 26 165 48 206 3 75 189 135 22 111 151 142 228 137 28 32 5 > 50 1 -0.36 10 -0.14 11 -0.15 12 -0.15 13 0.66 14 0.08 15 -0.04 16 0.37 17 -0.15 18 -0.15 19 0.28 2 -0.65 20 0.14 21 -0.14 22 0.41 23 0.37 24 0.47 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.16 31 -0.15 32 -0.15 33 -0.15 34 -0.15 38 0.4 39 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 5 -0.87 50 0.15 54 0.5 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.84 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.62 8 0.43 9 0.14 > 12 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 7 acceptor 3 2 3 13 anion 6 10 11 12 14 17 18 rings 6 26 28 29 32 33 34 rings 6 7 22 25 27 30 31 rings > 34 > 1 > 0 > 0 > 1 > 0 > 1 > 5 > 042F9CD300000002 > 116.1909 > 60.956 > 10258939 38 17899706948873175043 10556698 54 17828184520940649045 10811444 77 18408318899693722141 11479125 193 18269822272144826029 12422481 6 17604427521791473517 12717326 135 16299210342892830413 12857493 111 17690279309396731982 12925494 130 18125166180756919266 13878862 14 18408597050929572766 14556957 393 17346606236145956361 15082195 135 18340761542697642643 15274700 147 17039511864913021797 15328829 1 17561073705261829061 15400415 2 17909555291972175400 15705408 1 17055586282687634094 18470217 77 17532665744264043091 20501277 246 18113618945605454276 21033648 29 17458355100492783691 21133410 127 17829047963664746804 21585483 110 18409451409734470600 21859007 373 18040426703023486053 22121540 332 17823121359471264525 23569914 2 17535426497465466797 3882209 13 17903620896808823250 4015057 19 18265344914904290755 4173938 77 18342185478880416908 437795 171 17905886233801119760 437795 96 18334298712107748113 58902169 19 17775288209869064927 6036956 94 17258499375413656580 > 661.28 19.67 6.36 1.81 22 1.24 0.21 13.51 6.85 -11.65 -0.14 3.86 0.35 4.35 > 1402.421 > 366.2 > 2 5 10 $$$$