18568066 -OEChem-05112406063D 54 57 0 1 0 0 0 0 0999 V2000 0.7317 -3.5261 0.8581 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6658 -2.0593 1.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0590 -1.0312 0.5270 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5976 3.4924 0.0956 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6216 0.6109 -1.0801 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9564 -0.3203 -0.3909 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 -1.5943 -0.5361 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 -1.3674 0.1340 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7417 0.3376 -1.7143 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0975 1.8256 -1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9065 1.7743 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7654 0.5415 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6405 -0.2810 -2.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 -1.5491 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6495 2.8018 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3680 0.3157 1.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5976 -2.2857 -0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2699 2.5768 1.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1283 1.3434 2.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2613 -2.5421 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 -3.6580 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 -2.0071 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 -0.1228 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7431 0.3495 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 1.7158 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7630 -0.5736 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0631 -0.1305 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3237 2.1590 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3435 1.2358 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7033 -2.4125 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5082 4.3810 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6918 0.2526 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 2.4150 -1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6512 2.2551 -2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7010 -0.1797 -2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4771 0.2103 -3.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4429 -1.3489 -2.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7410 3.7623 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2874 -0.6262 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4597 -1.7830 -1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1008 -3.2334 -1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8599 3.3642 1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6151 1.1849 3.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 -4.5177 0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 -1.8617 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 2.3966 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5322 -1.6292 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3569 1.5812 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9839 -2.6610 1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3583 -2.7198 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6136 -2.9836 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9069 5.3998 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7437 4.3040 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0932 4.2450 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 14 2 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 4 28 1 0 0 0 0 4 31 1 0 0 0 0 5 23 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 20 1 0 0 0 0 7 22 2 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 21 44 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 28 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 18568066 > 1 > 2 43 156 28 256 205 252 169 86 123 184 1 29 132 141 77 145 22 206 62 224 229 140 199 227 124 27 67 31 136 88 120 32 47 73 69 173 63 181 107 203 187 90 76 80 30 237 11 92 95 20 112 231 150 126 99 125 246 40 249 110 147 142 217 49 121 85 257 68 153 15 34 223 219 13 233 35 195 79 146 243 74 218 41 55 248 200 42 174 222 188 26 106 148 186 149 71 66 25 208 57 102 12 103 135 189 96 60 198 94 172 78 131 212 46 177 182 179 138 137 197 3 104 87 98 114 129 83 175 38 128 48 17 93 253 232 21 23 54 82 116 244 168 164 209 251 236 230 19 194 185 238 7 64 235 176 239 161 89 51 33 170 183 155 97 5 9 36 226 166 220 70 84 58 118 24 180 241 254 160 240 245 204 75 109 108 127 228 165 16 255 50 154 210 234 59 105 10 119 111 72 81 158 144 117 113 201 45 139 130 39 8 242 44 214 163 225 151 192 247 91 52 167 14 152 196 133 101 171 202 65 191 250 211 178 215 100 193 6 56 207 221 190 61 37 134 4 159 53 213 122 162 143 18 115 216 157 > 39 1 -0.08 10 0.14 11 -0.14 12 0.12 14 0.57 15 -0.15 16 -0.15 17 0.24 18 -0.15 19 -0.15 2 -0.57 20 0.05 21 -0.11 22 0.44 23 0.54 24 0.09 25 -0.15 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.36 30 0.28 31 0.28 38 0.15 39 0.15 4 -0.36 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.48 7 -0.57 8 -0.49 9 0.3 > 8.6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 7 20 21 22 rings 5 6 9 10 11 12 rings 6 11 12 15 16 18 19 rings 6 24 25 26 27 28 29 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 011B538200000002 > 103.7463 > 45.759 > 10930396 42 16877662375579740561 11135609 201 18413389848075093971 12013929 29 18271815639798218440 12107183 9 18409724050591188218 12422481 6 17530964674409354182 13782708 43 11891321055141549704 13885169 86 18412832382452037465 14251764 75 18341901762268361577 14790565 3 18409165541179899690 15183329 4 18409721868594652054 15357212 105 17897745377522271692 16110190 28 18334018315136511693 16112460 7 18411705412819075016 18393751 57 18261403273641846995 19302320 297 18339654355610582681 20691028 202 18342176678497955449 21756936 100 18201718440811614071 21792965 301 18268730353887374704 22889206 1 17316189242968983659 25223398 141 17314497142376989780 2748736 6 18342168981700114112 2838139 119 18412540998637387879 3178227 256 18261114011720038744 4144715 1 18262807405603552066 445580 125 18411982468469168846 484985 159 11386357163452753195 50677037 204 18192702564990245004 5104073 3 18115018731988559842 57724786 102 18198062478528347331 613672 6 11095878250739407263 636775 72 17981885552119770104 7226269 152 18202002127179024058 7970288 3 8718537299175556057 9982175 41 15358527541835695183 > 603.39 20.13 4.7 1.56 12.41 0.76 -0.41 14.17 5.08 2.81 0.79 -3.89 0.23 -1.78 > 1296.415 > 336.7 > 2 5 10 $$$$