9576738 -OEChem-04252403163D 53 55 0 1 0 0 0 0 0999 V2000 1.2711 -1.0524 2.2073 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0128 -3.5546 -1.0941 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9851 -0.1586 -0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6898 1.2277 0.9065 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5263 2.0416 -1.6554 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6393 0.8684 2.9035 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 0.2353 -2.6748 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0723 2.1949 -0.0461 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -2.5818 0.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 -4.2419 -1.4769 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3890 -2.7232 -2.2132 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 -4.6023 -0.5996 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7305 -0.4457 1.1021 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 -1.7862 0.5452 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 1.3280 0.6383 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0276 0.9924 -0.8302 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5597 0.3582 1.5729 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5272 0.8285 -1.0863 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0900 0.2103 1.1669 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2445 0.3757 -2.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 -1.0139 1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 -0.0177 2.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6332 0.0163 1.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 0.8512 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3509 0.5415 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 -0.7702 1.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3776 1.8439 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0783 1.1776 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0926 2.4883 -1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4221 2.1588 -1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5302 3.2099 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0067 2.3664 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 0.0736 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 -0.6097 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0046 1.7755 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5523 1.1516 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6921 -0.6043 -2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6166 1.0869 -3.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8215 1.4360 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4719 2.1455 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1582 0.2503 3.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8234 0.9765 2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3887 -0.3134 3.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4513 1.1203 -2.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7999 -1.5315 2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6473 -0.8694 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1133 0.9216 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6730 3.2607 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9598 2.6709 -2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 3.3851 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4973 2.9057 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 4.1622 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9569 -4.5946 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 2 0 0 0 0 2 12 2 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 15 1 0 0 0 0 4 39 1 0 0 0 0 5 16 1 0 0 0 0 5 40 1 0 0 0 0 6 17 1 0 0 0 0 6 41 1 0 0 0 0 7 20 1 0 0 0 0 7 44 1 0 0 0 0 8 27 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 10 53 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 46 1 0 0 0 0 14 21 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 9576738 > 1 > 4 219 35 145 54 225 58 151 140 91 115 37 159 165 86 169 10 76 178 106 217 230 69 74 195 55 231 183 121 203 81 227 60 38 36 51 135 216 190 153 215 146 173 77 107 150 82 111 138 32 155 63 214 28 161 171 197 84 16 120 126 17 179 40 221 61 163 152 39 224 164 49 166 96 13 56 66 139 20 228 160 128 52 193 22 210 79 57 62 33 25 117 119 184 113 41 59 78 192 141 129 213 102 65 26 136 7 200 191 180 226 11 209 204 112 134 116 83 3 99 175 114 42 143 220 100 21 156 19 53 105 148 125 222 229 147 177 212 202 109 95 46 205 131 194 201 124 174 186 172 218 27 94 149 68 67 73 31 187 29 34 154 167 5 127 188 44 168 1 30 208 85 24 223 196 98 9 170 92 118 123 93 158 50 144 89 71 207 199 157 101 130 211 6 133 206 45 142 47 87 185 137 182 8 162 14 110 189 90 75 198 70 15 23 132 97 108 103 2 181 12 122 43 88 72 18 80 64 176 48 104 > 40 1 -0.37 10 -0.68 11 -0.65 12 -0.65 13 0.03 14 -0.51 15 0.28 16 0.28 17 0.28 18 0.28 19 0.51 2 1.67 20 0.28 21 0.53 22 0.24 23 -0.18 25 -0.15 26 -0.3 27 0.08 28 -0.15 29 -0.15 3 -0.56 30 -0.15 31 0.28 39 0.4 4 -0.68 40 0.4 41 0.4 44 0.4 45 0.15 46 0.27 47 0.15 48 0.15 49 0.15 5 -0.68 53 0.5 6 -0.68 7 -0.68 8 -0.36 9 -0.12 > 9.2 > 20 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 cation 1 13 donor 1 14 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 4 2 10 11 12 anion 5 13 23 24 25 26 rings 6 24 25 27 28 29 30 rings 6 3 15 16 17 18 19 rings > 31 > 5 > 0 > 1 > 0 > 0 > 1 > 1 > 0092212200000004 > 74.8281 > 101.675 > 10764073 3 16517914131453032970 10906281 52 18187652358651018769 12156800 1 17412983851271195879 12467345 10 16805040739564275288 13149001 5 17559381659813930913 13383661 66 16841326956139339407 133893 2 17982186529703766883 13911987 19 18272646874418963505 14251764 3 18272930522728064824 14790565 3 17536865582504529117 17980427 23 17749101184538577053 20511986 3 17313653953738548708 20715895 44 16952515902669055557 21033648 29 18271231773153203264 21756936 100 17677901317466631984 23559900 14 17973165020166276991 23598288 3 18041560372509985530 238 59 18196382419964764391 26353 1 17118312742093862958 3493558 16 14926502162644989465 44802255 64 18192736616355390782 469060 322 18268428109155376567 5951187 136 17033847761243912861 6669772 16 17917982872420613506 > 577.01 9.39 4.06 2.68 0.15 4.33 0.03 -7.08 -1.32 -0.27 3.12 1.43 0.8 1.25 > 1196.402 > 331.8 > 2 5 10 $$$$