60508805 -OEChem-04192402143D 64 67 0 1 0 0 0 0 0999 V2000 -4.6293 1.6408 2.8276 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4469 -2.6979 -1.3669 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0487 -0.2318 -1.9156 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5677 -0.6842 0.6236 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9109 -1.0262 0.1715 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8819 0.6367 0.2592 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8056 0.4199 1.3864 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1173 -0.0312 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 -1.3229 0.3226 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8172 1.1516 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6270 -0.2477 0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 -2.4115 1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0554 -1.7418 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9142 2.4546 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3838 0.5445 1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 0.9295 -1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 -1.2377 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3302 -1.3048 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2360 -0.2338 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9909 -0.4658 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2737 1.1011 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9042 -0.6515 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3963 -0.0164 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 -1.5391 -1.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 -1.1211 -1.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2689 -0.0357 0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6396 3.5356 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7609 0.3469 1.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1713 2.0103 -2.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6243 -1.4355 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1092 0.8701 1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2681 3.3134 -1.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3812 -0.6431 0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7175 0.4368 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9388 -0.3121 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 0.2602 1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 -1.7510 -0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 -2.0585 2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8766 -3.2960 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5050 -2.7415 1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5524 -0.2472 0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1883 2.6480 1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 1.3111 2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 -0.0648 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7073 -1.8608 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4544 1.5459 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4641 1.9044 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 -0.4836 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 -2.0424 -2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9823 -1.3142 -2.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1325 -0.8071 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0737 -0.5460 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 0.5726 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7123 4.5502 -0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3499 0.9619 2.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 1.8381 -3.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1088 -2.2023 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0552 4.1550 -2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4535 -0.7966 1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8867 1.1726 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9433 0.9009 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1620 0.4093 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1962 0.1084 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5431 -1.2084 0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 2 0 0 0 0 2 13 2 0 0 0 0 3 23 2 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 21 1 0 0 0 0 6 23 1 0 0 0 0 6 31 1 0 0 0 0 7 19 1 0 0 0 0 7 31 1 0 0 0 0 7 53 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 9 37 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 14 27 1 0 0 0 0 14 42 1 0 0 0 0 15 28 1 0 0 0 0 15 43 1 0 0 0 0 16 29 2 0 0 0 0 16 44 1 0 0 0 0 17 30 2 0 0 0 0 17 45 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 34 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 32 2 0 0 0 0 27 54 1 0 0 0 0 28 33 2 0 0 0 0 28 55 1 0 0 0 0 29 32 1 0 0 0 0 29 56 1 0 0 0 0 30 33 1 0 0 0 0 30 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 M END > 60508805 > 1 > 1 134 197 248 97 194 181 170 67 196 164 195 165 70 25 143 160 179 154 171 80 91 229 161 99 120 251 94 112 14 191 215 182 113 116 78 135 223 246 121 133 37 159 74 76 16 244 155 204 203 242 83 34 241 72 226 85 227 199 142 177 243 149 218 49 111 32 180 102 130 129 110 36 69 109 178 190 58 126 125 193 66 89 56 228 209 158 117 131 123 128 73 211 247 252 122 60 93 202 174 41 198 10 40 62 232 208 221 46 212 29 30 206 153 90 172 87 173 210 105 48 15 68 139 52 240 136 152 150 168 207 12 84 95 54 98 230 45 118 50 239 250 185 137 55 61 235 151 115 64 186 27 213 103 43 26 106 238 217 108 175 42 141 3 162 205 187 184 145 201 59 163 19 234 77 20 18 57 33 65 63 119 114 222 214 132 24 219 81 176 53 107 11 101 5 82 28 147 51 157 17 200 38 188 21 245 31 2 192 127 156 233 167 88 146 189 124 79 224 169 96 148 92 100 22 183 231 75 140 47 86 8 249 237 104 23 220 44 9 216 166 236 144 6 138 71 35 7 225 13 4 39 > 48 1 -0.38 10 -0.14 11 -0.14 13 0.54 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 0.12 2 -0.57 20 0.09 21 0.3 22 -0.15 23 0.54 24 -0.15 25 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.5 32 -0.15 33 -0.15 34 0.28 35 0.28 4 -0.56 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.42 7 -0.55 8 0.29 9 0.3 > 10 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 6 10 14 16 27 29 32 rings 6 11 15 17 28 30 33 rings 6 18 19 20 22 24 25 rings 6 6 7 19 20 23 31 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 10 > 039B4A8500000001 > 102.5921 > 50.774 > 10 15 18202843237138656435 10162869 55 18334290985804460803 10319926 262 15719384049219647324 11828532 37 17131264787263409099 12107698 1 18040150699977469936 12664476 115 17095241410857150453 13617811 41 17131841967250740329 13627175 23 18410017667208076116 13782708 43 16298391279559652922 14705955 166 17096358450194052149 14950920 106 17749403592932681208 15131766 46 17536045689609622733 15840311 113 18343864429500420424 21033648 29 16805868663366608812 22122407 14 18261403208827135577 23559900 14 14779266419052063750 23569943 247 18120925119765536338 3044373 193 17603874425025525653 3178227 256 17967249798154178458 335507 130 18342175566818434559 34797466 226 15339120139324123105 4112364 45 18341611555132813780 4625314 4 18259706714394063251 57359948 33 14979967964266518816 6823239 73 14923944579004518356 > 691.58 27.38 2.66 2.1 44.2 1.78 0.08 -0.83 -12.55 -4.5 1.06 0.02 0.69 -2.73 > 1473.731 > 385.8 > 2 5 10 $$$$