5865 -OEChem-04232412013D 52 55 0 1 0 0 0 0 0999 V2000 3.0953 -0.1765 -1.9448 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 2.5641 0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 1.6493 0.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 0.5538 -0.4633 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2430 0.0396 -1.5161 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8533 0.1546 0.1711 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9628 -1.0753 -0.1324 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4228 -0.9922 0.5260 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1637 0.2792 -0.0042 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1616 -0.2955 -0.5270 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8624 -2.2596 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1619 1.3894 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -1.7964 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6206 0.4151 0.5653 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2440 -2.2612 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 1.5103 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 0.3819 1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 -2.1579 0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3400 -0.9194 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3950 0.4646 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6433 0.7134 2.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3520 1.5604 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 -1.0325 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6969 -0.3070 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5024 1.4520 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1704 0.1459 -0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7912 -1.1258 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2971 -0.9170 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2616 0.1715 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5751 -3.1637 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8221 -2.4939 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 1.3306 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7231 2.3034 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9405 -2.0021 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6325 -2.3838 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7462 -3.1347 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 -2.4404 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6507 -0.4397 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6592 1.3015 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1627 0.4930 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6046 -2.1321 1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2067 -3.0657 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0524 -0.0024 2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2556 1.7104 2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6675 0.6757 2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9278 2.5579 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0284 0.7664 -2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9732 -1.9940 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6755 -1.0534 -0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8711 -0.7960 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9755 2.3167 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8674 1.1706 0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 47 1 0 0 0 0 2 16 2 0 0 0 0 3 20 2 0 0 0 0 4 24 1 0 0 0 0 4 52 1 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 2 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 M END > 5865 > 0.6 > 1 2 3 > 23 1 -0.68 10 0.34 12 0.06 14 0.28 16 0.45 18 0.14 19 -0.28 2 -0.57 20 0.45 22 -0.29 23 -0.14 24 0.34 25 -0.14 26 0.54 3 -0.57 4 -0.68 46 0.15 47 0.4 48 0.15 5 -0.57 51 0.15 52 0.4 9 0.06 > 3.2 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 5 6 7 10 11 13 rings 6 14 19 22 23 25 26 rings 6 6 7 8 9 12 16 rings 6 8 9 14 15 18 19 rings > 26 > 6 > 0 > 0 > 0 > 0 > 1 > 27 > 000016E900000001 > 79.1962 > 55.932 > 10366900 7 17988922266878986658 10498660 4 18409732850187412472 10906281 52 18341629083099602435 11089746 13 15140679198242456047 11315181 36 18131355232440249040 12011746 2 18341890800894403142 12236239 1 17775003457732125660 12553582 1 18266480770165393425 12596602 18 13614524056418889014 12788726 201 18269549455911634249 13140716 1 18266475375913375264 13224815 77 18271812302022033979 13782708 43 17131563734916030654 14849402 71 10519399949854402066 14931854 50 18338227181570626159 15196674 1 18409731720642921939 15238133 3 14562531734751248103 15375358 24 18408604764168628938 15788980 27 17167866378495723336 1601671 61 18260264148686148276 16752209 62 18262233305571749049 16945 1 18338812121197530800 17349148 13 18410568479008652473 17980427 23 17560534966118676561 18608769 82 18261678177376435027 18681886 176 18337387249086932776 18769570 83 16515677823712764821 19862831 5 18407760318201627259 200 152 17846776308956168327 20511986 3 17968643995656080890 20715895 44 17968651606327677885 20775438 99 16835396242101258327 21029758 11 18343017809388377825 21267235 1 18338527424895446035 21285901 2 17968649411757385615 221357 26 18411689977555341829 22393880 68 18411972564421991375 23402539 116 18408603669511020804 23522609 53 10375024275695178970 23559900 14 18339919415322248224 23569914 152 17049362939146252861 2871803 45 18411982438430556854 3004659 81 18115021905521160538 335352 9 18408041822857883588 34934 24 18334293149951032922 350125 39 18263936591128116923 3545911 37 18408044021960396435 465052 167 11599716329143061805 484989 97 18192989547132900199 5104073 3 18335144154607526386 5283173 99 18335132047327171109 59755656 215 18336550426555090950 9709674 26 18270128907018552150 > 505.72 12.03 2.19 1.24 4.25 0.41 -0.21 -1.64 4.3 -0.46 -0.28 -0.61 -0.18 0.31 > 1100.714 > 272.4 > 2 5 10 $$$$