6857525 -OEChem-03282420473D 45 48 0 1 0 0 0 0 0999 V2000 0.7092 -0.6337 0.2161 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1598 0.5719 -0.2494 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1483 -0.4383 -0.2678 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6239 0.3954 0.2402 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7271 0.8557 0.2989 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1972 -0.9520 -0.2633 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4662 1.9152 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1215 -1.9601 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 2.0554 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3234 -2.1303 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1903 -1.4623 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1864 0.7695 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5437 1.5522 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5282 -0.7189 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6433 -1.1554 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9894 1.3365 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5386 -0.0008 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 -0.6537 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 0.5756 -1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1508 -0.3953 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6129 0.3763 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6815 0.8360 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2037 -0.9341 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3763 2.0128 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0781 2.7559 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -2.8017 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1665 -2.0071 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0189 2.1391 -1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3531 2.9792 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7212 -3.0662 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3502 -2.2269 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 -2.3672 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0339 -1.7611 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8337 1.4049 0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3133 1.0713 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5106 1.6637 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2003 2.4986 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0928 -1.0734 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1475 -0.8905 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6715 -1.2459 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0420 -2.0923 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6163 2.1497 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0428 1.3826 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5495 -0.1478 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6221 0.0066 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 21 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 M END > 6857525 > 0.6 > 1 > 0 > 2.2 > 4 5 3 5 11 12 14 rings 6 1 2 3 5 7 9 rings 6 1 2 4 6 8 10 rings 6 4 6 13 15 16 17 rings > 17 > 6 > 0 > 0 > 0 > 0 > 1 > 1 > 0068A33500000001 > 33.9986 > 20.394 > 10062212 137 18342731919011180927 10411042 1 15456214133884862380 10608611 8 18339921622856147960 10616163 171 18339645671244530694 10967382 1 18410855447253809422 11132069 177 18411695474158568376 11471102 20 18410289215987578614 11578080 2 16843030094743581155 12011746 2 18410011022334285814 12251169 10 18409729581701430422 12403259 226 18339636849840549537 12592029 89 18335704892927180931 13140716 1 18411419522515133841 13221675 6 18408602573730137115 13380535 76 18411983555117006455 13675066 3 18272930552686983562 13862211 1 18410849932632294134 14004511 7 18272092686335468881 14115302 16 18187375341369689966 14144814 61 18410292518785774224 14178342 30 17979616146928468818 15099037 51 18410855447285633487 15196674 1 18410856568235005416 15375462 189 18040991796275838274 15442244 35 18410572885887749744 15536298 74 18342737442349556136 15775835 57 18334016081452200466 16945 1 18123468538296746638 17802600 8 18410570699781174533 17804303 29 18410859879686595149 18186145 218 18410009905663933149 18522853 276 18341892999938907184 19591789 44 18337670819432833198 200 152 17988637506763964597 20510252 161 18272090474264008769 20645477 70 18341612594615028590 21029758 11 18343015601485102201 21249577 43 18411419505314074349 21267235 1 18410865360065053130 21501502 16 18266459986807975156 21524375 3 18409730651517916055 221490 88 18263651825520681242 2334 1 18411418453031308052 23402539 116 18272362057846419702 23402655 69 18342737416284301436 23463225 33 18409448081123747052 23558518 356 17827638367997004026 23559900 14 18343301458034940162 2748010 2 18411418418692649340 3004659 81 18261398794159619206 335352 9 18338798901187908631 34934 24 18411131476876718002 350125 39 18410578396774330921 351380 180 18411696595519585471 4214541 1 18410573976572079049 474 4 17169277142441218292 5104073 3 18410855477308070928 537710 114 18411422808465944724 53812653 166 18412823573083411329 69090 78 18341890805368945895 7364860 26 18197779002081013520 77779 3 18410013238526815176 7832392 63 18340200894799303414 8809292 202 18334297603795124259 9709674 26 18412268366961877646 9981440 41 17398950973518947552 > 349.85 8.28 2.25 0.66 0.14 0.02 0 -0.28 0.07 0.1 0.01 0.02 0 -0.05 > 737.622 > 190 > 2 5 10 $$$$