53383351 -OEChem-04262421373D 54 58 0 1 0 0 0 0 0999 V2000 2.0286 -1.3018 -0.6307 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9759 -0.1313 -1.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2477 -1.1434 -1.7584 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4554 0.3412 -1.4395 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 0.4209 0.6399 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2495 1.9917 -0.3048 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3892 -0.1892 0.8035 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0858 -4.5232 1.6351 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 -0.3888 1.1249 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1779 1.7967 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3757 -1.8400 1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0554 -0.1561 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2450 2.5513 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1665 -0.2356 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2035 0.7367 -0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2181 2.4221 1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4331 -2.1843 2.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 -2.8356 0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 3.9150 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3108 0.1726 -1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3205 3.7803 2.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 4.5280 1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6771 -0.0544 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7454 -3.5279 2.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 -4.1501 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4532 0.7457 -1.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8033 -0.0157 1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8207 0.0400 -1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1358 -0.2842 -2.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3619 -1.4134 -2.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0729 0.1171 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0903 0.1727 -1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2165 0.2112 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5295 0.4322 -2.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3057 -0.0627 2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6437 1.9033 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9996 -1.4360 2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1604 -2.6514 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1652 4.5080 0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3795 -0.2673 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4313 4.2538 2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4615 5.5847 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 -3.8490 2.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4512 -4.9644 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7617 1.7758 -1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7054 -0.0881 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9979 0.0131 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0744 -0.2127 -3.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4596 -2.4327 -2.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9465 0.1467 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1312 0.2398 -2.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0228 1.3287 -3.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1648 -0.4816 -3.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5879 0.5309 -3.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 2 0 0 0 0 3 20 1 0 0 0 0 3 30 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 2 0 0 0 0 7 14 1 0 0 0 0 7 23 1 0 0 0 0 7 40 1 0 0 0 0 8 24 2 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 13 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 36 1 0 0 0 0 17 24 1 0 0 0 0 17 37 1 0 0 0 0 18 25 2 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 26 2 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 29 1 0 0 0 0 26 45 1 0 0 0 0 27 31 1 0 0 0 0 27 46 1 0 0 0 0 28 32 2 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 33 2 0 0 0 0 31 50 1 0 0 0 0 32 33 1 0 0 0 0 32 51 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 M END > 53383351 > 1 > 1 8 19 13 18 14 24 26 21 16 10 25 23 22 15 17 11 20 6 4 3 5 12 9 2 7 > 50 1 -0.57 10 0.12 11 -0.14 12 0.63 13 0.18 14 0.57 15 0.53 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.05 21 -0.15 22 -0.15 23 0.12 24 0.16 25 0.16 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 -0.01 31 -0.15 32 -0.15 33 0.08 34 0.28 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 6 -0.63 7 -0.55 8 -0.62 9 0.5 > 7 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 5 3 20 26 29 30 rings 6 10 13 16 19 21 22 rings 6 23 27 28 31 32 33 rings 6 5 6 10 12 13 15 rings 6 8 11 17 18 24 25 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 032E90B700000001 > 117.9501 > 60.951 > 10165383 225 18040726882460912111 10190108 129 18191894304565356705 10305334 12 17761738026780746648 10369192 42 17023195949880612967 10675989 125 18336274479042846048 10693767 8 18060419079827480670 10721379 63 17242731979149882034 11115154 58 17489318472716808177 11297750 10 17615997811842691386 11578080 2 17827657051643273388 11720765 8 17775283897770262368 12202916 173 18273219686535090294 12293681 160 18336562555278750506 12717326 69 12821570628632186517 12788726 201 18197237892468354346 131258 43 18051125887939903282 13149001 5 18195261120431787866 133893 2 17026583365291716242 13540713 4 17979930620143851528 13636023 51 17096081390559798371 13911987 19 18263103079393742970 140371 6 18197806443101996632 14068700 675 16845302605211203520 14341114 328 14201395027658345013 14400156 260 18125732192331764649 14400156 266 17829605055619670994 14681490 219 18272100339914787204 14931854 50 18337406950048847750 15324884 4 17971481951290062353 15775530 1 17762626487698930680 15961568 22 16081371834827493103 18681886 176 17489864947317404807 20465049 17 18411705408734805363 20775438 99 17772736393562466294 21033648 29 18043249235244880981 221357 26 18343304760211429925 22393880 68 18337667628952679319 23523766 6 17682379365775201827 23536364 44 18268719311557922188 23559900 14 18130509741999355953 25223398 141 17751091403812149483 3380486 77 18186804660976568512 3388396 114 18196113061919074902 3633792 109 17895484618575332366 3729539 64 18262813877955671566 376196 1 17552051305976071817 44802255 64 16807891799807952110 45266715 3 18413388752958516906 513532 50 17917414454477452514 6086070 43 18411136973949982979 9658208 31 18043532917676240451 > 656.3 14.07 4.87 2.71 23.34 0.33 1.02 1.29 16.97 -5.14 -5.2 -1.06 -0.55 1.12 > 1462.671 > 344 > 2 5 10 $$$$