60592262 -OEChem-04242410473D 48 48 0 0 0 0 0 0 0999 V2000 -4.4905 -2.0101 -0.3125 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0891 2.5534 0.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1075 0.6900 -0.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8588 -1.9907 0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 0.0899 0.7444 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0229 -0.3897 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 1.5130 1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6614 -0.8000 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7723 -0.2331 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 -0.5579 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6748 2.3464 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 -0.2243 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2203 -1.0007 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 0.8027 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1888 -1.4993 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5097 -1.0804 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8028 1.2217 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8167 0.2802 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2015 -0.9186 -1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8833 0.5153 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0916 -3.3796 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0565 3.2406 -1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8896 0.8311 0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0064 -1.4527 1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5014 0.1354 1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1300 1.8360 1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4408 1.6789 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 3.3829 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0941 1.9765 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 2.3656 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2141 0.7982 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 -2.0359 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7236 1.5649 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 -2.5439 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 -1.9856 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2509 -0.4716 -1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8772 -0.8431 -2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2855 1.0220 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4150 0.6405 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9973 -3.9776 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6666 -3.6797 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 -3.6038 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3132 4.2883 -1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 2.8142 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0535 3.1951 -1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8910 1.1618 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4512 1.5828 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9748 -0.1271 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 9 19 1 0 0 0 0 9 20 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 M END > 60592262 > 1 > 11 25 40 19 35 52 50 24 36 56 58 41 67 23 45 20 57 38 51 8 32 68 54 49 28 47 62 55 42 22 48 60 15 30 44 65 59 12 18 37 61 7 43 9 66 26 14 5 53 63 31 6 21 27 39 64 33 29 46 17 10 3 16 13 34 4 2 1 > 28 1 -0.36 10 0.03 12 -0.14 13 -0.18 14 -0.15 15 -0.15 16 0.08 17 0.08 18 0.08 19 0.14 2 -0.36 20 -0.3 21 0.28 22 0.28 23 0.28 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.57 5 -0.66 6 0.44 7 0.3 8 0.62 9 -0.28 > 9 > 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 10 14 15 16 17 18 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 039C90860000000B > 88.0775 > 25.383 > 10366900 7 17967531307163502338 10411042 1 18122062276828666099 10595046 47 18333730230558300258 11056379 131 18410856568573063919 12107183 9 17684918108137197178 12236239 1 17603865581017917458 12390115 104 18055923100168555073 12403259 415 18343011182101197272 12596602 18 16153432731125714521 13533116 47 17458334200437935379 14341114 176 18341335504847048920 14790565 3 18268995276914706721 15183329 4 18411421679358842954 15196674 1 18339921627177463176 15788980 27 16917065568745024654 15961568 22 18116992389604696148 1601671 61 18336265648832600620 17349148 13 17676204710077695494 17844677 252 18411141372222833770 18681886 176 18342452699514461904 18927931 339 18410295852245385519 20645477 56 18410855422027363627 21033648 29 17632280290506585106 21033650 10 18045526152575355036 21267235 1 18339366369526546507 21315763 129 18410292541067764724 21709351 56 18412257355203131988 22061861 79 17060342894838251582 221357 26 18272931605260367944 22393880 68 18412823577942861498 2297311 6 18342179985654103075 23402539 116 18336258020190175431 23557571 272 18201723920482787604 23559900 14 18343858935356105280 34797466 226 18130514076291407364 350125 39 18410012130478286264 3545911 37 18341894065254177544 4073 2 18333736848950312786 4214541 1 18412542106670242035 46194498 28 18130232666003047732 5104073 3 18340199795024004011 5281201 14 18273500083063026212 542803 24 17967814955372766826 59755656 215 18342459201161485686 59755656 520 17022904553450151891 6327066 14 17899406498889296693 9709674 26 18411139147177326930 > 444.87 15.71 2.91 0.97 11.49 0.44 -0.13 0.29 -1.4 -3.94 -0.73 0.68 0.16 0.34 > 903.333 > 261.1 > 2 5 10 $$$$