67190528 -OEChem-05052403083D 49 52 0 0 0 0 0 0 0999 V2000 -5.0359 -0.2215 0.2635 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2518 -1.0049 1.2285 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4526 0.4975 2.2308 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3895 1.3587 0.6073 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 -2.3009 -1.4038 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 -4.2546 -0.2167 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4043 -0.3064 -0.5783 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2607 2.7110 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 3.2584 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6165 1.0648 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 2.2291 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 3.2916 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 -0.1987 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 2.7201 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4805 -1.4020 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5618 2.1179 -0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 1.7144 0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6444 3.2333 -0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1491 1.2219 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2585 -1.7296 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0584 0.8238 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0393 -2.2426 1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7872 2.7407 -1.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 -2.8980 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5397 1.7352 -0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3759 -3.4108 1.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -3.7387 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9535 0.1462 1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6785 -3.2405 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3081 -2.5268 -2.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 -1.3885 -3.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 4.3525 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 3.0624 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 4.3497 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1388 2.9795 -1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7028 1.3098 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0658 4.0166 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 -1.0613 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0475 0.6575 -1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9894 -2.0021 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0907 3.1396 -2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4260 1.3650 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8106 -4.0649 2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6540 -4.6535 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2622 -3.4759 -2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1158 -2.5697 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5244 -1.5056 -3.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 -1.3486 -3.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5424 -0.4282 -2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 29 2 0 0 0 0 7 13 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 20 2 0 0 0 0 15 22 1 0 0 0 0 16 21 2 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 23 2 0 0 0 0 18 37 1 0 0 0 0 19 25 2 0 0 0 0 19 28 1 0 0 0 0 20 24 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 26 2 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 27 2 0 0 0 0 24 29 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 30 31 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 M END > 67190528 > 1 > 1 135 142 89 201 52 137 256 169 203 162 129 245 121 231 53 192 35 71 145 235 2 218 88 222 153 174 68 63 79 143 187 242 217 87 150 56 225 190 205 236 91 252 163 48 206 105 44 216 133 219 243 241 141 171 237 104 172 195 213 73 179 42 211 239 251 246 183 199 181 185 136 240 76 64 167 85 147 165 103 208 254 176 255 18 189 49 54 102 247 152 122 101 115 228 96 212 34 36 215 157 164 191 74 22 193 110 107 155 7 149 250 226 248 45 196 233 139 177 84 97 94 188 230 224 220 249 244 86 234 62 140 198 131 134 99 197 144 70 154 25 112 111 207 186 232 168 113 200 41 80 120 95 173 66 161 119 50 182 9 227 253 238 125 159 60 108 116 38 55 75 184 67 229 109 114 148 61 65 83 93 58 156 127 13 100 92 3 118 106 78 20 123 28 158 178 175 124 57 27 138 14 128 194 98 29 126 46 223 170 132 15 82 81 72 202 51 210 151 209 69 117 24 59 32 204 43 146 37 221 21 5 33 23 130 17 90 40 214 31 39 8 12 30 160 10 6 4 26 47 166 180 19 11 77 16 > 39 1 -0.34 10 0.14 12 -0.15 13 0.31 14 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.34 20 -0.15 21 0.16 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 1.16 29 0.63 3 -0.34 30 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.28 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.43 6 -0.57 7 -0.62 8 -0.04 9 0.32 > 7 > 7 1 4 acceptor 1 6 acceptor 1 7 acceptor 5 4 8 10 11 12 rings 6 14 17 18 19 23 25 rings 6 15 20 22 24 26 27 rings 6 7 10 11 13 16 21 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 04013F0000000001 > 67.9049 > 35.632 > 10190206 1 16819976772411372684 10675989 125 17262133236185231717 1100329 8 18339644542258553424 11434127 23 17167872958433730156 11513181 2 17339833072250581606 11578080 2 16299223493380979087 12156800 1 15036158609130224697 13122387 1 17907859500742263737 13402501 40 18262531380575908169 1361 2 18192148407588291201 140371 6 17329987997832805288 14117953 113 17477752490765669037 14725015 67 15384436107214685137 14765038 42 18057346026543163952 14840074 17 18341058479968185973 161222 619 17836950905715728985 19311894 1 18273501186595646510 19319366 153 18261398879420459978 19591789 44 18338242668753566928 20764821 26 18192149519335941672 21133410 62 18261099821132749487 21315764 21 17537676024676404311 22113638 7 17907836432404325900 23559900 14 17974840679960727840 238 59 18263341647494101605 3052486 1 18267564940845020304 3298306 158 18408319960787754429 3493558 16 12333017153719186312 437795 70 18057065668695248278 445580 102 18192998123401050153 463206 1 18269274732375495041 469060 322 17532649246830759863 5309563 4 18409176506405941329 6438718 38 17846218924742500934 9896288 288 17624131595622900736 > 593.56 8.44 5.95 1.8 0.46 2.64 -0.67 -2.82 -0.33 -0.99 0.14 1.7 0.93 -1.9 > 1313.198 > 320.8 > 2 5 10 $$$$