68771558 -OEChem-03282415373D 60 61 0 1 0 0 0 0 0999 V2000 0.2277 -1.1971 -2.1674 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6445 2.4866 -0.2896 P 0 0 0 0 0 0 0 0 0 0 0 0 6.2267 1.6033 1.8754 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8954 0.4599 0.1483 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1682 -0.6263 -1.3464 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 -2.1779 -2.8750 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7595 -0.0902 -3.4242 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 -3.8030 0.4791 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 0.0510 -1.6198 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8112 -1.7646 -3.3677 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1404 3.0995 -0.3426 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4352 1.9025 -1.7829 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5874 3.4502 0.1628 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2197 -2.3982 -0.9624 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9907 -1.9341 1.7945 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 -2.0005 0.4521 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2240 -2.4600 1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -1.5485 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4381 -1.9495 1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 -2.6965 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2525 -2.3813 2.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5573 -0.4269 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7483 -0.0309 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3586 -1.7874 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 -0.4673 1.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 0.1359 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4623 -0.9452 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6842 0.3748 1.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8582 1.4650 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 1.0371 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 -1.0107 -2.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6148 2.2027 1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2033 2.1115 -0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7166 3.5871 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3049 3.4959 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0616 4.2336 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1164 -0.9168 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9508 -2.5072 2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5112 -3.4869 1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 -2.3554 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3403 -2.3823 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2390 -3.4732 2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3388 -1.9649 3.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6377 -0.0090 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6672 0.0094 2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1007 -3.3889 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6386 -1.0294 2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6551 -0.4892 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6790 -0.4267 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2438 -2.6262 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8525 -0.2691 2.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1860 -1.1411 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 1.2159 2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1280 1.7104 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6087 1.5478 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3052 4.1617 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7944 3.9995 -1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1405 5.3115 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2907 3.9427 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 2.5301 -2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 10 2 0 0 0 0 1 14 1 0 0 0 0 1 31 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 2 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 6 31 1 0 0 0 0 7 31 1 0 0 0 0 8 20 2 0 0 0 0 11 59 1 0 0 0 0 12 60 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 29 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 25 28 2 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 32 34 1 0 0 0 0 32 54 1 0 0 0 0 33 35 2 0 0 0 0 33 55 1 0 0 0 0 34 36 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 M END > 68771558 > 1.2 > 2 159 111 1 138 202 142 141 79 75 18 88 135 53 82 189 152 60 185 192 219 184 214 25 116 208 156 103 84 34 170 97 109 106 172 188 35 187 129 149 26 227 171 57 32 169 19 155 205 101 123 165 70 226 162 193 115 69 14 160 196 215 71 167 198 209 181 191 65 94 122 164 89 83 222 143 81 213 197 121 183 13 132 118 134 6 28 179 220 212 51 178 41 86 124 102 100 199 45 146 117 153 206 200 126 66 161 55 145 5 163 37 63 77 105 74 119 125 15 203 180 27 173 23 92 147 218 113 207 194 131 85 211 168 67 166 112 49 62 110 174 104 176 3 61 148 20 201 4 54 42 87 50 157 182 136 144 158 76 120 216 72 177 130 17 47 30 93 80 59 190 98 150 24 9 68 217 175 64 154 99 223 12 137 91 96 151 29 11 225 186 43 224 8 52 36 195 48 128 139 78 21 44 221 210 90 108 73 40 7 114 38 133 46 22 95 16 58 33 204 107 127 10 31 39 140 56 > 47 1 1.33 10 -0.65 11 -0.77 12 -0.77 13 -0.7 14 -0.91 15 -0.73 16 0.42 17 0.14 18 -0.14 2 1.24 20 0.57 21 0.3 23 0.14 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.14 3 -0.34 30 0.82 31 1.13 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.34 46 0.42 47 0.37 5 -0.34 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.5 6 -0.34 60 0.5 7 -0.34 8 -0.57 9 -0.65 > 14 > 11 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 donor 1 15 donor 1 8 acceptor 1 9 acceptor 4 2 11 12 13 anion 6 18 24 25 26 27 28 rings 6 29 32 33 34 35 36 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 04195EE600000002 > 20.2898 > 55.877 > 10190108 129 16081935819942112962 11578080 2 18335426733570770474 11828422 8 18196382411855520455 12013929 29 18338238154711654448 12655364 74 18050006893865569700 12975358 362 17984433940937374673 13257819 101 18273216387393622987 13383661 66 8214140806330376665 13782708 43 8286188436576382201 14114211 68 15912758368591944901 14150022 121 18115307911994148675 14202776 33 18059564850262251135 14251764 30 9151165442333784785 14395042 24 17459212763324077545 14951699 99 18187654608300868809 15160629 124 18047467013625995589 15338160 23 18187928430088878891 15773879 134 18263073320051165803 15950262 2 18342458080829051857 21033648 29 18113912528654336363 21223535 225 18127406964033030168 22122407 14 18411416258324320465 23569914 2 17628315494379403144 2748736 6 18335413543947114473 392239 28 15503210249678675370 437795 70 13110965335583058587 469060 322 15502647248048509010 5104073 3 16082742977820195184 5951187 136 17623008989850686705 > 667.02 18.99 4.95 2.74 0.28 2.82 2.5 26.06 -6.78 3.59 -0.7 0.46 -1.53 0.21 > 1363.064 > 388.1 > 2 5 10 $$$$