12304737 -OEChem-09292115573D 52 55 0 1 0 0 0 0 0999 V2000 -3.9319 0.2228 0.5447 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0660 -1.4393 -0.8682 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7996 -0.5576 -0.7094 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1823 1.9339 0.6167 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5884 -2.0316 0.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2312 2.3661 2.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 -2.5208 1.1101 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 -0.8287 0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5488 2.8564 -1.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9790 2.1356 -0.3342 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4960 -2.2928 1.3028 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5052 0.0382 -0.7139 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3030 0.8125 0.5913 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4325 -1.0379 -0.8797 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8539 1.3062 0.7030 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0453 -0.4143 -0.7299 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5826 1.9450 2.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 -1.0573 -0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9465 -1.6017 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2453 -0.1191 -1.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 -0.2638 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3865 -1.2040 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0877 0.2785 -1.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 0.1573 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0361 0.7024 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4959 -0.5374 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7157 1.3854 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1425 1.7476 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4033 0.9430 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3221 -1.5464 0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6881 -1.3100 0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2272 -0.0680 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4725 0.7248 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5643 0.1741 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5330 -1.5554 -1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6362 2.0550 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9088 0.3327 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2214 2.8158 2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7322 1.2296 2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4480 0.1557 -0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9592 2.5080 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4905 -2.3862 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6746 1.5851 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8580 0.2967 -2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0094 -1.6282 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4598 0.9930 -2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0503 2.1586 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 -2.7843 1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -2.5146 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2921 0.1172 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3130 2.7573 -0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4084 -1.9585 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 13 1 0 0 0 0 4 41 1 0 0 0 0 5 14 1 0 0 0 0 5 42 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 19 1 0 0 0 0 7 48 1 0 0 0 0 8 24 1 0 0 0 0 8 26 1 0 0 0 0 9 28 2 0 0 0 0 10 29 1 0 0 0 0 10 51 1 0 0 0 0 11 31 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 27 2 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 2 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 31 32 2 0 0 0 0 32 50 1 0 0 0 0 M END > 12304737 > 1 > 1 69 3 62 26 170 72 149 39 15 114 110 230 217 139 201 225 174 265 273 281 154 106 236 125 59 98 193 10 153 76 107 126 177 264 240 238 181 64 276 219 58 262 136 172 161 163 19 242 190 35 164 188 124 234 13 165 274 41 277 248 138 23 36 144 70 232 112 55 213 271 63 159 215 282 142 4 211 180 224 22 92 256 14 77 99 251 168 34 223 56 222 148 50 17 151 244 51 191 12 74 116 267 208 166 117 167 57 220 45 152 185 9 239 257 171 122 44 54 189 280 46 221 80 101 252 162 30 67 283 129 73 2 42 266 269 11 82 157 132 121 227 204 84 65 47 218 78 83 183 120 102 105 195 249 202 119 103 5 203 43 6 53 7 115 210 52 196 192 261 48 32 89 8 33 284 31 231 88 260 199 108 93 37 255 123 28 194 91 214 241 137 90 216 97 247 87 245 205 182 127 268 68 198 75 228 16 270 96 60 147 61 118 275 20 254 235 27 253 71 186 85 209 155 243 263 131 38 94 258 184 259 279 212 29 18 79 113 233 169 229 272 146 207 40 66 86 237 158 24 25 246 176 278 133 111 206 134 197 187 21 179 100 150 49 200 145 173 141 175 128 95 109 130 156 160 250 104 140 135 178 81 143 226 > 45 1 -0.56 10 -0.53 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.08 19 0.08 2 -0.36 20 -0.15 21 0.03 22 -0.15 23 -0.15 24 0.05 25 0.09 26 0.08 27 -0.14 28 0.47 29 0.08 3 -0.68 30 -0.15 31 0.08 32 -0.15 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.45 49 0.15 5 -0.68 50 0.15 51 0.45 52 0.45 6 -0.68 7 -0.53 8 -0.16 9 -0.57 > 5.2 > 19 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 donor 1 8 acceptor 1 9 acceptor 6 1 12 13 14 15 16 rings 6 18 19 20 21 22 23 rings 6 25 26 29 30 31 32 rings 6 8 24 25 26 27 28 rings > 32 > 0 > 5 > 0 > 0 > 0 > 1 > 36 > 00BBC16100000001 > 106.1029 > 96.528 > 10299344 5 18409444795663975158 11315181 36 18409165537517987295 11524674 6 15502376738349801971 11991303 11 15195277689803095508 12107183 9 18408884006300656330 12107698 1 17846775243667473401 12236239 1 18411698798437037647 12596602 18 18261394489990049763 13167372 99 18413108355506888092 13673619 4 17386000629862266950 13782708 43 17095796630180785562 14251764 18 18411698798632021726 14347424 109 18409443692521790976 14849402 71 18337111284342799068 14856354 85 17775001349594553479 14955137 171 16008754623387692014 15183329 4 18131356314640112624 15276724 80 18261107487559923204 15301273 46 16443060586724627959 15352257 5 14201393863801225872 15419008 47 15913323593902243443 15461852 350 17203603818145218439 1577012 14 18412830195944314620 16112460 7 18333732433828647786 16993438 75 17751914727526233077 20105231 36 16443349745883524514 21130935 74 18335135427878013258 21150785 3 9727628419008235318 21267235 1 18187921743605741598 21315759 40 18408602591068177863 21859007 373 16630238130849691544 22122407 14 18271253840721342192 23035841 295 11746935386883189311 23522609 53 18189640335481898564 23559900 14 17968931024536974582 23569917 315 18113623413094979171 23569943 247 17677597675816230250 24771750 20 13539892625576947066 249057 25 18342182180224395685 2838139 119 18060135462194806117 3009799 131 14979955873875265451 3383291 50 15430043184332004561 3633792 109 18260256431141665887 3663271 9 18410574015490697802 397830 11 14924521873399771412 4073 2 17677615435832506906 4093350 32 18130788980464105230 4197921 191 18413393146272580972 437795 51 16371005157772730746 44880568 143 14979961354522464273 5104073 3 17968936534816465848 59755656 520 18187358857380880663 6201320 215 17202762570969023072 6299153 45 18410576141488830106 99344 41 18340204102997864475 > 593.98 22.99 2.41 1.39 2.32 0.54 0.27 2.49 4.32 0.75 0.69 -0.99 0.41 -3.6 > 1306.159 > 316.4 > 2 5 10 $$$$