229897 -OEChem-06191321283D 39 39 0 0 0 0 0 0 0999 V2000 1.6537 -0.0325 -1.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -0.3910 1.1401 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4304 -0.1925 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2207 -0.0929 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7692 0.0167 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8782 -0.2282 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9333 -0.0202 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 -0.0590 -0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2638 0.2247 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 -0.1770 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 -0.1252 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 1.0137 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5251 -1.3705 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8496 0.9028 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 2.3572 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8067 -1.4814 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4688 -0.3447 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4272 -1.1745 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3255 0.5566 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2958 -0.8689 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 0.8736 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9050 -0.7588 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7599 0.9831 -0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8245 -1.2087 0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8178 0.5222 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9620 -0.9935 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7883 0.7420 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7298 -0.8278 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 0.9287 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4552 -0.5381 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0817 0.1922 0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2788 1.2060 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0107 -2.2555 -0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3782 1.7786 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6389 3.1634 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 2.5294 -1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1257 2.4363 0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2888 -2.4528 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4664 -0.4313 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 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 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > 229897 > 1 > 2 336 6 473 420 618 510 154 143 53 715 271 147 27 356 633 293 10 208 31 501 445 16 559 1 450 14 131 177 306 50 552 402 497 401 163 87 373 280 340 18 242 247 428 421 146 141 46 151 347 296 152 226 25 506 350 549 106 632 165 20 576 13 206 63 80 272 418 56 192 4 555 496 109 35 278 553 205 416 153 513 171 22 389 408 124 33 144 314 441 241 415 77 437 3 161 367 474 65 73 84 557 21 368 489 23 30 197 696 461 675 508 82 525 216 227 215 11 76 92 253 116 > 15 1 -0.23 10 0.66 11 0.08 12 -0.14 13 -0.15 14 -0.15 15 0.14 16 -0.15 17 -0.15 2 -0.57 33 0.15 34 0.15 38 0.15 39 0.15 8 0.06 > 8 > 5 1 2 acceptor 1 9 hydrophobe 3 3 5 7 hydrophobe 3 4 6 8 hydrophobe 6 11 12 13 14 16 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0003820900000002 > 27.9823 > 25.385 > 10354089 29 18272089405212615212 10688039 33 18333731299472978876 11287383 113 18410857693928056099 12236239 1 17703788132709041783 125118 31 18411142416359562985 12616971 3 18272927254516201485 12916748 109 18040151799198564213 13167372 99 18201443536960734729 13533116 47 18411981321576049450 13668630 136 13262396652961572649 1420 363 17312823775667851531 14251764 18 17489585676133742047 14251764 46 17846779603412524662 15048467 5 17561362906726527025 15348495 7 18114470075643809145 15475509 35 16878485875186257168 17834076 25 13326854426649012095 19433438 28 17967527965652806053 20157964 124 18342459248427101270 20281389 69 18131069325532179081 20645477 70 18340769252386017766 21150785 3 14201404876055271574 21267235 1 18341051822932459358 21315763 28 18411418406794203877 22956985 138 14564465719996318248 23035841 295 14418136219235183617 23402539 116 18272645766659772519 23536379 177 18343021077974372155 300161 21 17346876762828568007 351380 3 13695585568387880353 4072396 5 16486971769929479078 4073 2 18114467871835508627 42788 4 18411419505989268647 4340502 62 18413389830325785135 54446538 1 18413672396746194473 59755656 215 17095240289812748507 7495541 125 17631728386929434787 8209 1 11887953250888300811 > 338.11 19.19 1.33 0.87 39.35 0.53 -0.02 -0.03 -2.83 -2.52 0.03 -0.04 -0.04 0.07 > 671.08 > 201 > 2 5 10 $$$$