12005392 -OEChem-03292401123D 33 35 0 0 0 0 0 0 0999 V2000 -4.1290 2.2464 -0.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 0.3853 0.5291 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 -0.4632 0.5006 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3820 -0.3997 -0.2062 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9934 -0.5591 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 0.1247 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1519 0.1554 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7652 -0.0491 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8589 0.8233 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6794 1.5933 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1084 -1.9375 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1104 1.6106 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 2.2766 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9546 -1.3756 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1265 0.3741 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6935 2.2466 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3591 -2.5408 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2222 -1.8248 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3081 -0.9499 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4532 -1.7365 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2224 2.1930 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2393 -2.5531 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4465 1.1955 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7677 3.3483 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1343 -2.0878 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9838 1.0419 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 2.3009 1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6226 2.8155 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9343 2.7464 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 -3.6101 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3642 -2.8556 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2951 -1.2999 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4480 -2.1616 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 23 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 13 2 0 0 0 0 10 21 1 0 0 0 0 11 17 2 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 15 19 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > 12005392 > 0.6 > 1 10 3 5 8 9 2 4 6 7 > 30 1 -0.57 10 -0.14 11 -0.15 12 0.47 13 -0.14 14 -0.15 15 -0.15 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.46 20 0.16 21 0.15 22 0.15 23 0.4 24 0.15 25 0.15 26 0.15 3 -0.49 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.62 5 0.09 6 0.35 7 0.4 8 0.1 9 -0.14 > 2 > 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 6 4 5 7 11 17 20 rings 6 5 6 7 10 12 13 rings 6 8 9 14 15 18 19 rings > 20 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 00B7301000000001 > 76.1172 > 35.556 > 10498660 4 18260541195472702164 10616163 171 18411420596310198782 10680689 15 18333739013264949083 11405975 8 18341049627586895480 11552529 35 17631450232041902855 12107183 9 17758108199215109234 12916754 54 18343308071662181480 13167823 11 18408602556940891898 14790565 3 17835524821644105617 15196674 1 18410855456160417524 15352361 1 18411420643585993830 15961568 22 17823979133724956364 17492 89 18410012139453777882 17844677 252 18411989074049748544 1813 80 17458904945920470269 19141452 34 18201443635818932639 200 152 17775846800636376240 20645477 56 18334859372964919813 20645477 70 17846504721020787582 20871999 31 18335138687245870519 21065198 57 18411981338924281780 21065201 7 18334288765005383474 21236236 1 18413389822457939153 21267235 1 18336273422116887843 221357 26 18341893004207331755 221490 88 18412830209451383882 22393880 68 18337393743162081750 2297311 6 18410020961131461447 23402539 116 18261107474473871998 23557571 272 18411987970132188932 23559900 14 18341608179720645704 2871803 45 18408882958091382594 3004659 81 18262240994143873198 3268164 11 17530958081634547967 3545911 37 18410857642399069420 4214541 1 18410856534054673576 4921388 177 17313116270908554883 5104073 3 18413106152225394488 5281201 14 18412548717184203156 5283173 99 18336541638387208917 559249 180 18263358097409002626 58051976 100 18411418367406353398 77779 3 18411419509973038516 9709674 26 18410577305462150178 > 390.78 11.6 2.7 0.72 7.03 0.29 0 -2.29 -1.5 -1.74 -0.07 0.17 0.01 1.26 > 859.683 > 209.1 > 2 5 10 $$$$