70362575 -OEChem-04262409323D 38 39 0 1 0 0 0 0 0999 V2000 3.1183 -1.0711 0.4528 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1009 1.8250 -0.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9587 -2.5906 -0.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5339 2.9878 1.3778 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8942 -0.1900 -1.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 0.2285 0.6800 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9976 -1.3768 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7616 -1.1719 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4358 -1.4846 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2377 -0.5972 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3779 -2.0536 0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3402 -0.2960 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1418 -0.4948 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0017 -1.9513 1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3409 0.2270 2.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0108 0.8043 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5142 -0.2868 -0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6013 0.5680 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8552 1.9138 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3586 0.8227 -0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0292 1.9230 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0482 2.2644 -1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 0.9891 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7053 -0.0695 -1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 -2.6627 1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7219 0.1077 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4793 -2.4799 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7418 1.2139 2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6497 -0.0789 2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1714 -0.4881 2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1054 0.8059 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7854 -1.1321 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2721 0.8306 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6910 2.7844 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3654 3.2766 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5850 2.2891 -2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9250 1.6099 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6901 2.8120 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 9 2 0 0 0 0 4 19 1 0 0 0 0 4 38 1 0 0 0 0 5 18 2 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 11 14 2 0 0 0 0 11 25 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 20 2 0 0 0 0 17 32 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > 70362575 > 0.8 > 1 287 263 55 210 130 293 90 261 288 62 245 289 197 242 165 129 305 68 234 134 193 291 53 110 9 238 240 267 112 79 33 252 246 303 4 228 72 266 255 223 153 124 237 139 64 277 148 294 63 219 216 205 186 158 34 149 221 16 204 191 304 174 231 225 151 66 215 11 132 241 226 229 211 243 222 183 177 218 248 232 118 60 26 292 125 164 190 123 136 24 25 274 273 10 92 121 279 160 233 239 260 51 290 275 251 178 212 254 119 145 202 46 43 250 195 65 182 117 61 282 276 172 22 301 306 167 41 271 155 253 166 152 207 113 75 2 173 262 214 44 128 58 299 20 196 36 144 154 5 81 57 176 278 146 120 259 298 114 80 142 199 235 135 286 247 69 78 67 269 50 198 200 27 285 264 56 296 163 217 103 281 138 270 150 300 258 213 272 302 171 91 93 84 23 83 203 189 52 47 95 161 168 284 97 54 194 141 35 297 179 12 256 236 7 131 105 3 147 227 143 87 31 268 181 230 37 82 21 17 295 116 185 32 14 206 265 13 29 6 127 15 257 159 40 76 169 188 224 8 19 45 85 48 30 201 162 220 187 94 157 140 59 38 28 137 39 18 96 70 280 122 111 73 77 192 184 99 244 106 101 49 283 86 74 156 170 107 208 42 71 108 104 98 126 100 109 209 88 89 102 115 249 180 175 133 > 30 1 -0.36 10 -0.15 11 -0.15 12 0.09 13 -0.15 14 -0.15 16 -0.15 17 -0.15 18 0.66 19 0.08 2 -0.43 20 -0.15 21 -0.15 22 0.28 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 38 0.45 4 -0.53 5 -0.57 6 0.34 7 0.09 8 0.08 9 0.4 > 6 > 6 1 1 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 6 12 16 17 19 20 21 rings 6 7 8 10 11 13 14 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0431A5CF00000001 > 70.1818 > 30.454 > 10498660 4 17988354854765956505 10670039 82 18341055125319542564 11056379 131 18269274736860860495 11112241 14 15864063325373254688 12390115 104 18187940507394672166 12596602 18 17530964691884804217 12839892 36 8285934449243055952 13551218 46 8790888497230605317 13583140 156 13479124744076606462 13675066 3 13695860416035322882 14251751 18 8286204933424453340 14251757 17 17418084447231563640 14251764 30 11743253161519070813 14251764 75 17911530792107825697 14739800 52 18128508558123203450 14840074 17 17821738225204138884 14848178 5 9943524072842291312 14848178 96 18408321064662616080 15163728 17 18201170870376177831 15183329 4 18341902857822534894 15209294 21 18260263044869172447 15238133 3 18337661002092201880 17780758 139 10809332360766441647 193927 3 9583229591445002327 19784866 140 13183022912604764759 20645477 70 14404905830051422814 20739085 24 17313669248454225766 235170 7 16415759725755052221 23557571 272 18272093854714805823 23559900 14 17558545803354954351 245318 6 17532951599590970228 2838139 119 18130496479372766536 341906 21 18342729724156026042 3472631 163 18410294713577489877 34797466 226 17774445000340792054 351380 3 10663818589547045437 38570 142 18114197319540470766 4259306 186 12319735868935122988 445580 204 18411141377003701780 46194498 28 15912745297909496561 474 4 18187364320098694163 5104073 3 17458338684964027938 5924683 9 14346091844959134129 59682541 52 17203048474251967156 6034566 193 17242476016521191340 633830 44 18334009497811382382 636775 72 18192995048922995252 76465 3 10663825174169668994 7808743 9 18411699876637365865 7970288 3 10447631505588370253 9981440 41 18340480085260251243 > 423.4 13.7 2.68 1.36 8.01 0.64 0.31 10.89 -2.58 -1.07 0.43 0.96 0.26 -1.94 > 902.49 > 235.3 > 2 5 10 $$$$