42065155 -OEChem-05132419583D 46 48 0 1 0 0 0 0 0999 V2000 -2.0506 1.0531 -0.1738 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6678 1.5276 -1.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6219 1.7314 1.0273 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -0.6842 -1.4417 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6342 -0.6007 -0.0462 N 0 0 1 0 0 0 0 0 0 0 0 0 3.1290 0.1305 0.6144 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3428 0.3424 -1.2071 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 -0.9984 -0.5087 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2097 -2.5208 -0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6797 -3.2816 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1034 -1.3010 1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0658 -2.8093 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8282 -0.4774 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8093 0.9235 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1745 -0.3662 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5157 1.3752 0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4937 0.3691 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9064 1.2726 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8844 0.2666 -1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4981 0.3787 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5908 0.7184 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3365 0.8796 1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0453 0.1292 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6775 1.1121 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1273 0.8296 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1321 -0.5658 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8006 -2.8478 -0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 -2.7972 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 -3.1515 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 -4.3548 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1303 -1.0299 1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4689 -1.0199 2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 -3.0878 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3643 -3.3206 1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9401 -1.1061 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5889 0.5293 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0081 1.8087 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9572 0.0098 -2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8268 0.3462 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4567 1.6236 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4172 -0.1658 -2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6735 0.6381 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9571 1.0921 2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 -0.2591 -1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3495 1.5021 1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1646 0.9933 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 4 15 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 6 39 1 0 0 0 0 7 23 1 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 21 2 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 42065155 > 0.8 > 1 265 253 275 159 190 233 130 185 48 98 203 12 27 25 211 282 33 158 201 102 271 175 188 199 221 101 111 83 259 272 72 292 106 8 222 88 285 121 140 97 267 144 65 208 6 255 239 138 174 223 94 172 196 60 81 283 163 70 77 194 61 270 215 26 147 28 206 247 202 132 148 119 58 261 93 225 42 287 229 197 75 63 186 139 243 173 76 193 141 227 108 84 264 68 90 35 36 204 249 281 161 155 137 168 38 134 289 96 14 44 290 5 67 245 195 212 276 244 167 165 146 178 82 216 277 207 164 183 218 124 226 57 192 24 232 234 170 143 3 160 92 169 256 135 254 11 263 31 117 269 86 34 156 99 37 64 49 112 91 85 80 198 62 100 107 291 150 179 213 231 66 241 43 154 2 16 278 262 103 219 230 228 145 151 157 40 220 17 118 122 268 184 30 284 260 286 252 9 210 23 149 217 191 176 79 181 182 10 238 87 123 46 95 71 171 200 53 248 189 7 236 41 133 180 78 152 128 127 266 50 59 52 19 131 294 13 258 22 89 55 109 237 240 242 45 274 32 110 39 209 15 120 280 177 47 129 251 166 288 273 113 125 187 214 20 29 56 279 73 105 224 257 51 116 153 54 74 246 115 126 293 250 235 104 162 69 4 136 18 205 142 114 21 > 32 1 1.45 11 0.36 13 0.06 14 -0.01 15 0.57 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 0.12 21 -0.15 22 -0.15 23 0.16 24 -0.15 25 0.16 3 -0.65 37 0.15 38 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.85 6 -0.55 7 -0.62 8 0.36 > 7.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 6 14 16 17 18 19 21 rings 6 5 8 9 10 11 12 rings 6 7 20 22 23 24 25 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0281DD0300000001 > 55.3897 > 40.615 > 10 15 17095526205975371532 10906281 52 18271821128206473740 12035758 1 18188225259916564505 12166972 35 13758069718962166370 12236239 1 17023183855579175970 12596602 18 15285359513720438324 12597179 24 18412266125020838126 13402501 40 18202844361792340776 13533116 47 18341048493979760258 13583140 156 16587746447569476185 13631057 29 18272078458048314575 13685833 64 10809347732501911884 13911987 19 18187912964286212333 14251752 14 14549018762494202376 14251764 30 11671767304652561885 14787075 74 18201996617174066897 14933364 13 16988843877855006224 15183329 4 15123795067500289032 15849732 13 17240202127585051486 16994733 274 17274824610746118401 173720 79 17894909620230979378 17980427 23 18041562554353430934 20554085 129 18340752780616472498 20567600 254 18409443666124174719 21033648 29 17917137416940456536 21236236 1 18337952393811113043 21267235 1 10447923993002814271 21424621 283 18270970042151188393 221357 26 16845572007230147816 22224240 67 18409167701996660737 23198884 109 17203610380512510497 23559900 14 18272082850860614672 23622692 88 17603868909749310934 2838139 119 18201716241144494528 4098825 35 16701748141805027685 4258327 124 18115039626904474876 5385378 56 18337393730029273186 5486654 2 18410572877667086829 5758199 1 18341335513880140865 59682541 35 18409457999084111321 59755656 520 18410849962702463831 6669772 16 18261393299915765963 9663363 56 10231752262955629367 > 485.79 17.75 2.37 1.35 16.86 2.49 0.08 -11.31 -0.04 -1.79 -0.59 0 -0.12 0.54 > 1013.228 > 274 > 2 5 10 $$$$