18671255 -OEChem-04192404563D 40 42 0 1 0 0 0 0 0999 V2000 -2.8302 3.3559 -0.2147 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.3291 -3.4860 0.1424 P 0 3 0 0 0 0 0 0 0 0 0 0 -0.7000 -1.1083 0.1563 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5401 1.8440 -0.7195 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0699 2.2916 0.9028 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0951 -2.5327 -0.3085 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 4.1516 -0.6664 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9527 3.8955 -1.2461 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1813 3.4812 1.2391 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7820 -3.8906 1.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9203 -4.6967 -0.5644 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 -0.4083 -0.1361 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9887 -1.1900 -1.6402 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0898 0.4585 1.5222 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4066 0.1074 0.8399 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9914 -0.9622 -1.2195 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 0.9759 0.1279 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3262 1.2457 0.0331 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2591 -0.0854 0.4873 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8908 -0.4696 -0.3348 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1123 -1.2042 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -0.1454 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7158 -1.0367 -1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6678 -0.6374 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -0.4934 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4297 0.5397 1.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1689 1.0788 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 1.5170 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 -0.1246 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8662 -0.5386 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0225 -0.6866 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0849 -1.2223 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 2.0649 1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8878 -1.3546 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7713 1.0158 2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3837 5.0849 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3471 4.7812 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9714 -0.8459 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7091 -1.4110 -2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8464 -4.1807 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 11 2 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 33 1 0 0 0 0 6 21 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 10 40 1 0 0 0 0 12 19 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 23 2 0 0 0 0 13 24 1 0 0 0 0 14 22 2 0 0 0 0 14 26 1 0 0 0 0 15 25 1 0 0 0 0 15 26 2 0 0 0 0 16 25 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 22 24 1 0 0 0 0 23 34 1 0 0 0 0 24 25 2 0 0 0 0 26 35 1 0 0 0 0 M CHG 1 2 1 M END > 18671255 > 1 > 1 80 131 8 108 154 162 98 215 150 216 6 47 32 210 70 28 68 137 165 75 164 196 41 16 125 168 141 27 200 145 33 153 72 37 91 139 34 182 127 103 99 51 208 101 84 65 29 217 39 93 159 45 212 114 24 61 23 19 4 204 21 106 111 104 148 102 12 191 147 195 211 20 89 167 144 87 81 97 174 56 95 199 161 120 44 22 62 158 157 187 40 163 85 130 207 78 14 193 82 197 71 50 155 116 181 67 54 175 42 173 183 136 117 203 52 190 30 112 142 57 76 105 94 73 43 180 55 206 26 48 201 5 25 202 3 118 121 123 2 77 113 110 152 36 18 11 160 17 124 7 146 90 83 179 133 198 135 69 171 74 151 64 156 79 132 109 176 178 9 143 107 31 100 149 122 138 169 192 186 35 218 10 188 86 13 126 66 213 92 170 49 134 46 53 115 184 88 59 119 214 38 58 194 96 129 172 185 15 209 60 140 166 63 205 128 189 177 > 7 > 17 1 10 acceptor 1 11 acceptor 1 16 cation 1 16 donor 1 3 acceptor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 12 13 23 cation 3 12 14 22 cation 3 14 15 26 cation 4 1 7 8 9 anion 5 12 13 22 23 24 rings 5 3 17 18 19 20 rings 6 14 15 22 24 25 26 rings > 26 > 0 > 4 > 0 > 0 > 0 > 1 > 3 > 011CE69700000001 > 21.2955 > 86.963 > 10319926 262 18268692958434848058 10411042 1 18193838365223498279 11056379 131 18408890637223869542 12363563 72 18191029117167183795 12403259 415 17989203738320404416 12596602 18 16372156316430122064 12788726 201 18188216531926223386 13140716 1 18339080527211206553 13540713 4 18131910451879610442 13583140 156 18059287678631878094 13899415 180 18122332743292221727 14178342 30 18334854983255252582 15324884 4 17917413338266302080 17539 30 18409724084839695583 1813 80 18196661919657639999 19427546 20 18335709342502626548 20101258 96 18336838592642014009 20505436 4 17605846806708703960 20645477 56 18268434525003066437 20739085 24 17695062597473103095 21065201 7 18412258407581168514 21304303 282 17830134014900615029 21796203 349 17614034062358158003 22182313 1 17846221042477739446 23557571 272 18343024358918001220 23559900 14 18128256676088346310 3380486 145 17488165170865407637 4409770 3 18335419037742840759 5104073 3 18060137631374908914 59755656 520 18119242870440577413 7399639 24 18057874934922737922 77188 2 18121783000579045541 7808743 9 18263367997535564236 > 465.04 11 5.27 1.31 10.91 0.84 0.14 -5.78 0.14 -13.47 -0.3 0.88 -0.02 1.96 > 969.246 > 267 > 2 5 10 $$$$