6011 -OEChem-04262418353D 54 57 0 1 0 0 0 0 0999 V2000 5.3351 -1.3307 0.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4076 0.4855 0.7915 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0071 -0.3393 0.2026 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9145 0.8658 -0.2095 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2979 0.6742 0.4210 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4563 -0.1959 -0.3641 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9832 -0.6292 -0.0338 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0175 1.1771 0.1281 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6814 -1.7051 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 -1.8088 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2876 2.2017 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 1.7370 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3260 -0.4769 0.7063 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1408 2.3586 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 -1.3075 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6890 1.0092 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4769 1.4069 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 -0.3093 -1.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2196 -0.7371 -1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8649 -1.1413 -0.1198 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3370 0.2655 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6960 -2.2005 0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0813 -0.2967 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0241 0.8891 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1437 0.6232 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 1.1559 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6854 -1.9004 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1025 -2.5150 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0862 -1.8352 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 -2.7614 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 3.0363 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 2.2824 1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2282 2.6064 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3745 2.0938 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 -0.6854 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5553 3.2932 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 2.4618 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2613 -1.3190 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0511 -2.2925 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4214 1.1570 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1383 1.4041 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6072 1.5039 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8436 2.3333 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7785 0.3977 -2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1716 -1.3139 -2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 -0.1215 -2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8725 0.0554 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6954 -1.6925 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2922 -0.6857 -2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0189 -1.2732 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0262 -2.2458 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7532 -2.1224 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3558 -3.2081 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6296 -2.0863 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 51 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 6011 > 0.6 > 1 > 7 1 -0.68 13 0.28 17 0.06 2 -0.57 20 0.06 21 0.45 51 0.4 > 2 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 5 7 12 13 16 rings 6 3 4 5 7 9 10 rings 6 3 4 6 8 11 14 rings 6 6 8 15 17 20 21 rings > 22 > 8 > 0 > 0 > 0 > 0 > 1 > 3 > 0000177B00000001 > 76.0091 > 35.612 > 10366900 7 13551476934479623732 10616163 171 18411135805692205315 10967382 1 18410572889966491176 11132069 177 18410013230258763901 11578080 2 16735784533628870143 12011746 2 18409722938157306517 12107183 9 17762336916402983891 12166972 35 17603589621406787268 12236239 1 17846777416757089355 12403259 226 18336257956251014616 12403259 415 18259976068524684980 12403814 3 18059566992954870797 12596599 1 18059031543387200563 12633257 1 18409454674283714091 128620 24 18113336414108634934 13140716 1 18411981407496254065 13214271 11 18413101762826820087 13224815 77 18410570690927372380 13544653 18 18187369873966187539 13675066 3 18130784581299093072 14178342 30 18122897634639237848 14223421 5 18338516313830524814 14341114 176 18409170999735082568 14787075 74 18335702813909554809 14790565 3 18049730916320468428 15196674 1 18410291436459368320 15209289 33 18187644747446412563 15536298 74 18343302573924830656 15788980 27 16226042297444171623 16945 1 18195810661101938388 17349148 13 17385444314857928946 17492 89 18336541604217894514 17804303 29 18410859888782931829 1813 80 17240768397579873797 18186145 218 18186792574484643884 19050596 39 18408321081631625027 19141452 34 17989203763494258887 19591789 44 18410853308413116411 200 152 18272928345311163699 20028762 73 18055917838644356623 20261772 1 18131066077793065726 21033648 29 17059763439024870707 21267235 1 18410018718921123603 21421861 104 18042680594343508266 221490 88 18411139104649055858 22182313 1 17916309342138573620 23184049 59 18131353016094614981 23402539 116 18411692197093474159 23557571 272 18271247110407024436 23559900 14 18268144254334039318 2871803 45 18334850615209864778 3286 77 18187925126900286718 335352 9 18410573955561680965 34934 24 18410848833526451969 350125 39 18411136940196808168 4214541 1 18409728435193335673 5104073 3 18412260648889219097 542803 24 13326855551861859074 59755656 215 18264209123688161222 7097593 13 17466212042364021099 9709674 26 18268993098447856998 > 441.01 10.27 2.28 1.01 0.74 0.34 0.45 -2.25 -2.19 0.47 -0.19 -0.07 -0.16 0.42 > 936.392 > 244.2 > 2 5 10 $$$$