60150478 -OEChem-04242410503D 67 71 0 1 0 0 0 0 0999 V2000 1.3453 0.9853 1.5875 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3481 2.3715 -0.5077 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5936 1.1212 -2.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7732 -5.0809 0.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3164 -4.8645 -1.9195 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 -0.9673 1.2446 N 0 0 2 0 0 0 0 0 0 0 0 0 3.4463 0.3680 0.5093 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9101 -1.1861 1.1507 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8854 1.7499 -0.8761 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0679 1.1984 -1.8389 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 -4.9604 -1.3335 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1609 0.8701 -0.9435 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8084 -1.1096 0.2344 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0368 0.7630 1.2283 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1288 0.9806 -0.2765 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2566 0.5797 -0.7425 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1354 1.1080 0.3867 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4181 -0.6489 1.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 -0.3869 2.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 -2.4173 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1304 -0.2769 1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3719 -2.9504 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6339 0.7030 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 -0.7730 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5283 -0.2729 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0966 0.5780 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5393 -4.4677 -0.2994 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0462 1.9994 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1089 0.1146 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8351 -0.1635 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0290 2.3626 -1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9430 -4.8258 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 1.7497 -1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0134 3.0147 1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9805 3.6958 -1.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9647 4.3528 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9486 4.6858 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 1.5087 1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9215 0.4368 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 -0.5127 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4065 2.1625 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2828 -0.7637 2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3184 -1.3369 1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8121 -0.9765 3.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4474 0.6208 2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0285 -2.6813 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5248 -2.9281 2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2172 2.5966 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 0.8208 -2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8201 0.1798 2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5588 -1.2572 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8387 -2.4355 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3026 -2.7142 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8807 -1.2596 1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3096 -4.9915 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1418 -0.8879 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0655 1.1514 -2.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6877 -5.9768 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3360 -4.7508 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0255 2.7728 2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4764 2.5642 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9675 3.9560 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7511 -1.0085 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5678 -1.8820 0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9389 5.1401 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9103 5.7315 -0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6816 -5.2982 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 15 1 0 0 0 0 2 48 1 0 0 0 0 3 16 1 0 0 0 0 3 49 1 0 0 0 0 4 32 1 0 0 0 0 4 67 1 0 0 0 0 5 32 2 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 24 2 0 0 0 0 8 25 1 0 0 0 0 9 23 2 0 0 0 0 9 33 1 0 0 0 0 10 29 1 0 0 0 0 10 31 1 0 0 0 0 10 57 1 0 0 0 0 11 27 1 0 0 0 0 11 58 1 0 0 0 0 11 59 1 0 0 0 0 12 30 1 0 0 0 0 12 33 2 0 0 0 0 13 30 1 0 0 0 0 13 63 1 0 0 0 0 13 64 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 26 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 27 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 24 54 1 0 0 0 0 25 30 2 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 32 1 0 0 0 0 27 55 1 0 0 0 0 28 31 1 0 0 0 0 28 34 2 0 0 0 0 29 56 1 0 0 0 0 31 35 2 0 0 0 0 33 61 1 0 0 0 0 34 36 1 0 0 0 0 34 60 1 0 0 0 0 35 37 1 0 0 0 0 35 62 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > 60150478 > 1.2 > 1 32 135 194 13 97 229 104 155 193 168 119 64 161 59 100 154 132 156 178 55 164 188 19 94 24 70 231 4 138 34 116 200 182 39 8 190 159 162 82 49 205 120 36 127 81 212 177 206 185 93 110 165 136 201 142 203 183 92 143 108 73 10 166 96 175 89 151 215 26 210 48 126 111 169 184 30 72 187 122 102 112 179 174 37 105 204 101 79 74 78 11 84 191 147 224 129 47 228 150 33 146 186 71 118 195 133 197 208 42 230 148 67 2 214 57 198 225 222 18 176 170 85 66 38 218 160 15 40 172 144 207 35 86 117 80 227 180 158 60 63 131 29 213 99 23 173 31 199 44 69 83 167 232 217 75 62 114 77 121 109 76 209 50 192 103 45 124 223 130 139 28 137 43 22 134 202 196 128 140 61 21 20 91 27 141 145 90 157 181 17 46 163 220 12 68 153 52 216 7 54 58 9 65 115 88 189 41 106 219 226 95 152 14 113 5 87 51 25 98 221 211 149 3 123 16 107 53 171 56 6 125 > 50 1 -0.56 10 0.03 11 -0.99 12 -0.62 13 -0.9 14 0.28 15 0.28 16 0.28 17 0.54 18 0.27 19 0.27 2 -0.68 20 0.27 21 0.18 23 0.11 24 0.04 25 0.23 26 -0.18 27 0.33 29 -0.3 3 -0.68 30 0.41 31 -0.15 32 0.66 33 0.47 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.65 48 0.4 49 0.4 5 -0.57 54 0.15 56 0.15 57 0.27 58 0.36 59 0.36 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.4 64 0.4 65 0.15 66 0.15 67 0.5 7 0.05 8 -0.57 9 -0.57 > 11 > 23 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 13 cation 1 13 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 cation 3 4 5 32 anion 3 7 8 24 cation 3 7 9 23 cation 3 9 12 33 cation 5 1 14 15 16 17 rings 5 10 26 28 29 31 rings 5 7 8 23 24 25 rings 6 28 31 34 35 36 37 rings 6 9 12 23 25 30 33 rings > 37 > 5 > 0 > 0 > 0 > 0 > 1 > 3 > 0395D2CE00000001 > 73.3428 > 117.496 > 10940486 97 18335143124042592060 11445158 3 14563114527722575806 12422481 6 17534616010780883600 13690498 29 18267871772918756314 13757389 114 18409736148727947620 14675019 173 17976545237207905707 14713325 29 18187093845218999049 14790565 3 18042123154970589080 14856354 85 18271809046526871909 15021287 119 15936422125921358116 15064981 113 18267286665065239405 15183329 4 17822291245799677016 15439362 3 17689997839326593185 20775438 99 17119683760975457509 21033648 144 18129660936619989512 21987440 362 17681554727495217181 23559900 14 18260548944422295208 38695281 34 18194113024044561515 4015057 19 16271631373899567920 4058900 60 18197782089745410702 5080951 261 17846212306161292479 5265222 85 18411420596426159000 57527358 35 15577486474178291319 6700243 42 17767728105255295516 > 692.25 15.28 6.69 1.76 33.03 8.8 -0.02 -8.24 2.12 -13.36 3.04 -1.18 0.14 -1.21 > 1501.483 > 375.6 > 2 5 10 $$$$