44451223 -OEChem-04262402223D 34 35 0 0 0 0 0 0 0999 V2000 2.1115 1.6889 -0.2246 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1219 -0.7183 -1.9927 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3962 -0.5190 0.4687 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1269 3.0692 -0.2588 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 -0.6971 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 -0.6081 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4638 0.6541 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 -0.4153 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 0.7333 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7993 -0.3780 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3147 -0.7199 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3834 -0.4139 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0044 -0.5511 -0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8913 -0.3142 1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3970 -0.5857 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7063 -0.6377 -1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -0.3317 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -0.3489 1.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0368 -0.4847 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4364 -0.4436 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6421 2.0218 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8011 -1.3635 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8536 -1.1390 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 -1.3586 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7569 -0.8692 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8795 -0.3231 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5069 -0.6305 -1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3182 -0.2082 2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2213 -0.7243 -2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3435 -0.1798 2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7695 -0.2694 2.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5198 -0.3793 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5128 -0.7735 -2.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6606 -0.4364 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 15 1 0 0 0 0 2 33 1 0 0 0 0 3 19 1 0 0 0 0 3 34 1 0 0 0 0 4 21 3 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 24 1 0 0 0 0 11 16 1 0 0 0 0 11 25 1 0 0 0 0 12 17 2 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 44451223 > 0.6 > 1 265 52 76 12 147 187 136 146 160 45 227 25 95 190 244 157 257 195 139 253 97 279 274 202 94 111 297 80 214 205 275 256 158 251 59 140 169 215 138 266 217 210 10 75 223 135 194 57 222 184 44 64 175 241 277 61 153 103 228 143 281 264 180 71 273 91 96 113 280 263 48 125 258 282 172 87 155 176 68 293 38 189 110 145 6 70 174 199 124 24 254 235 88 9 218 203 41 285 183 236 133 149 250 284 119 40 137 278 115 206 230 260 234 8 104 142 74 141 127 2 35 213 150 243 112 65 289 162 81 46 152 232 19 50 73 295 231 3 233 164 246 62 259 261 102 23 288 116 33 60 144 36 4 63 207 171 118 26 212 130 272 13 27 216 249 37 156 121 286 54 101 151 173 5 290 191 18 22 159 28 120 14 186 204 245 53 287 56 105 166 49 296 291 93 82 242 32 128 188 129 47 268 276 79 225 34 126 170 85 114 185 248 30 163 78 269 226 267 224 192 165 283 294 181 221 69 240 179 211 77 161 42 72 229 58 270 196 55 16 220 177 117 271 239 90 238 255 247 219 84 198 89 178 123 83 31 86 17 108 292 252 67 99 134 122 109 92 98 154 209 237 262 200 20 51 7 131 100 167 29 201 208 193 21 197 148 43 106 132 11 107 39 15 168 182 66 > 32 1 -0.57 10 -0.18 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 -0.15 21 0.49 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.45 34 0.45 4 -0.56 5 0.2 6 -0.14 7 0.49 8 0.03 9 0.08 > 4 > 6 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 6 6 11 12 16 17 20 rings 6 8 13 14 15 18 19 rings > 21 > 0 > 0 > 1 > 0 > 0 > 1 > 29 > 02A6459700000001 > 53.6006 > 30.451 > 10 15 13110953211792949078 10354089 29 15123789583512815546 10366900 7 18409450280584989490 10447042 23 18040429980610741538 10803635 8 16950279615754607563 11045977 3 15913322520102694898 11265709 11 18408886239151114516 11287383 113 15285644308880526402 11315181 36 17385448713421346112 11796584 16 16732699446051704170 12236239 1 17775288287642796875 12516196 113 18413671322302458136 12553582 1 18408888438421958658 12596602 18 16128654163047156394 12788726 201 18187920625695692952 13533116 47 16271935874402102382 13583140 156 15123508056231567209 13668630 136 18410016554532328671 13685833 64 18334581269479417083 13862211 1 18408882940827045922 14251752 14 16009022874133665226 14341114 176 15913331303606032674 14840074 17 18272651251074845718 15183329 4 15068618275604853882 15537594 2 18408039615213791698 15880784 105 17060621109555339858 17844677 252 15791737394668570271 1813 80 18342189855183170012 18222031 100 18342174471153302948 19141452 34 17775000223622038006 200 152 18186800266322749504 21236236 1 18338235960104548585 21267235 1 18408612460734140635 21641784 216 17895489028942451492 22079108 93 15984811654361196174 22224240 67 17846769733783634322 23175994 123 18186806906991314933 23198884 109 14345793846910678929 23402539 116 18413670206048668001 23536379 177 15213016042437706706 23559900 14 17749390424731879404 23569914 2 15621960559131329232 23569943 247 17842292375763864686 23845131 108 17050507552395428904 3004659 81 16009025065194818586 314173 85 18341615910234614528 329604 57 17821451257438652660 34797466 226 16878239609887546110 351380 3 18408886235087995954 4325135 7 18272092717149534260 4340502 62 14908188555186038692 5283173 99 15719665489999838484 67856867 119 16916778664676730769 7495541 125 17240490246955264014 8863177 126 17678755650570046011 9663363 56 18408599266890025944 > 409.58 15.85 1.52 1.37 5.5 1.68 -0.05 -6.35 -0.28 -0.41 -0.21 -0.56 -0.36 0 > 878.878 > 222.9 > 2 5 10 $$$$