443199 -OEChem-04232423343D 58 59 0 1 0 0 0 0 0999 V2000 1.0041 3.8278 1.1340 P 0 0 1 0 0 0 0 0 0 0 0 0 -0.5365 2.8827 -1.1877 P 0 0 1 0 0 0 0 0 0 0 0 0 3.0212 -0.7766 1.3305 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0337 0.3526 -0.5838 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 -1.0541 -2.2274 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 2.7484 0.9226 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2709 3.1821 0.3784 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0777 2.4043 -1.2022 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7526 -1.4680 -0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 -4.0989 -1.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2279 0.8580 -2.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 3.6963 2.6985 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3381 5.2239 0.6943 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4880 -1.5567 2.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 4.3630 -1.8386 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4471 1.9415 -1.8193 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7777 -2.4000 0.1979 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5992 -4.4451 -0.3042 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5681 -4.7930 0.4637 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6351 0.6190 -0.4825 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8376 -0.5497 -1.0211 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2610 0.6075 0.9934 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9293 -1.5469 0.1211 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9951 1.3965 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6665 -1.9570 0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7443 -3.6757 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4221 -0.3347 0.0193 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9156 0.9430 -0.6938 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4443 -2.6813 1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4112 1.1838 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 -0.3167 1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9256 -0.5631 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4399 -4.0126 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4424 1.5582 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7987 -0.2547 -1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0858 0.9740 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8296 -2.1676 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1322 1.0045 0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7651 1.3357 2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2483 -0.4256 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3771 -0.3260 -2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6994 -0.9874 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4563 1.8172 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3144 -2.3427 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8348 0.3795 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 1.2734 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6611 0.4882 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0534 -0.1974 1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5135 0.2477 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1808 -0.6283 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2511 -1.5121 0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0338 -1.5571 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6568 0.1788 -2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1749 4.1441 3.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 -4.4843 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6096 -5.7083 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0095 -2.2589 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 4.4507 -2.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 1 13 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 2 16 2 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 20 1 0 0 0 0 4 40 1 0 0 0 0 5 21 1 0 0 0 0 5 41 1 0 0 0 0 6 24 1 0 0 0 0 8 30 1 0 0 0 0 9 27 1 0 0 0 0 9 52 1 0 0 0 0 10 26 2 0 0 0 0 11 28 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 14 31 1 0 0 0 0 14 57 1 0 0 0 0 15 58 1 0 0 0 0 17 23 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 26 1 0 0 0 0 18 33 2 0 0 0 0 19 33 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 29 2 0 0 0 0 25 42 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 30 1 0 0 0 0 28 43 1 0 0 0 0 29 33 1 0 0 0 0 29 44 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 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > 443199 > 1.4 > 1 204 174 30 249 256 66 139 112 231 199 115 109 260 125 61 6 166 267 183 253 153 241 117 262 22 188 233 227 56 85 92 155 82 102 114 77 42 237 21 113 158 266 23 38 98 215 118 95 69 126 149 7 137 147 60 140 103 53 173 168 160 89 150 105 44 238 247 59 179 209 186 57 178 68 2 17 210 36 45 144 62 161 145 9 219 224 15 230 65 154 162 127 79 228 64 223 214 51 76 157 20 116 46 71 24 151 49 263 100 129 50 8 54 169 34 19 211 243 119 13 181 33 156 187 248 152 27 106 35 222 142 47 143 138 29 107 185 52 246 121 25 245 265 167 254 255 80 261 10 269 184 218 104 264 88 191 63 131 72 194 193 170 39 90 123 216 250 128 43 111 132 55 208 86 37 32 239 48 172 11 14 84 81 91 180 203 101 244 120 124 108 110 207 175 259 176 130 73 3 78 26 31 67 235 171 16 99 163 226 232 83 96 136 268 190 236 18 164 196 274 189 225 122 177 141 229 201 258 202 197 182 148 97 165 41 58 70 240 200 257 271 198 28 242 272 75 195 206 74 212 40 273 4 135 221 5 217 133 94 213 93 205 159 87 251 220 12 134 146 192 252 270 234 > 43 1 1.51 10 -0.57 11 -0.68 12 -0.77 13 -0.7 14 -0.68 15 -0.77 16 -0.7 17 -0.47 18 -0.66 19 -0.85 2 1.51 20 0.28 21 0.28 22 0.28 23 0.58 24 0.28 25 -0.04 26 0.84 27 0.28 28 0.28 29 -0.14 3 -0.56 30 0.28 31 0.28 33 0.49 4 -0.68 40 0.4 41 0.4 42 0.15 44 0.15 5 -0.68 52 0.4 53 0.4 54 0.5 55 0.4 56 0.4 57 0.4 58 0.5 6 -0.55 7 -0.54 8 -0.55 9 -0.68 > 12 > 20 1 10 acceptor 1 11 acceptor 1 11 donor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 14 donor 1 15 acceptor 1 16 acceptor 1 18 donor 1 19 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 9 acceptor 1 9 donor 5 3 20 21 22 23 rings 6 17 18 25 26 29 33 rings > 33 > 6 > 0 > 0 > 0 > 0 > 1 > 3 > 0006C33F00000001 > 50.6993 > 101.611 > 10316853 100 18262799704727034187 12100795 323 17905605858588120937 12156800 1 17397558974945277420 12786520 15 17842579361303869687 13122387 1 18409162251145371207 13402501 40 18335417997559005761 1361 2 18265040509624797743 20764821 26 17902511819819107567 20775530 9 17832138325381207703 23536364 44 17765457360811106062 24941158 1 16481947182010435740 3737641 26 18197227957243647484 463206 1 17547857348136988128 5309563 4 18339917130726440837 6287921 2 18123199166975986163 86090 222 18339634642126730057 9543594 6 17832712644192273619 > 589.71 8.63 7.28 1.87 9.36 0.01 -0.1 -2.01 0.79 -2.65 -0.7 0.22 1.29 2.37 > 1182.487 > 349.5 > 2 5 10 $$$$