5359509 -OEChem-03292401583D 31 33 0 0 0 0 0 0 0999 V2000 -0.4717 -2.2232 -0.1227 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3502 0.4206 -0.4924 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4357 -0.3902 -0.5442 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 0.4214 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1831 -0.4047 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7499 -0.2039 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0238 -1.8480 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2757 1.7978 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4594 0.1645 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 -1.6937 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8425 -2.4632 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 2.3497 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6421 1.5357 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7011 0.0065 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8008 -0.8864 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9807 1.3315 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0947 -0.4812 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2745 1.7366 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3315 0.8302 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9105 -2.4317 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 2.4514 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3249 -0.4532 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7488 -3.5330 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6944 3.4179 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6341 1.9679 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3809 -1.2258 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6376 -1.9146 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1811 2.0656 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9177 -1.1869 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4594 2.7576 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3388 1.1457 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 14 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 5359509 > 0.6 > 2 3 1 4 > 31 1 -0.57 10 0.56 11 -0.14 12 -0.15 13 -0.15 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.49 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.46 30 0.15 31 0.15 4 0.09 5 0.03 6 0.36 7 -0.18 8 -0.15 9 -0.15 > 2 > 6 1 1 acceptor 1 2 acceptor 1 3 donor 6 14 15 16 17 18 19 rings 6 4 5 6 7 10 11 rings 6 4 5 8 9 12 13 rings > 19 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0051C79500000002 > 83.3818 > 30.476 > 10411042 1 17761773962387794402 10465860 228 18411420579356643668 10493431 412 18337387266224519372 12107183 9 17763747585806157841 12236239 1 18060418010422347077 12390115 104 18121515806242324756 12633257 1 17821998818355265794 12644460 14 18186515480369508666 13140716 1 18263074582612327168 13167823 11 18413387623007578135 14341114 176 18410300177145018657 14341114 328 18273218595096074657 14528608 73 18413107281696304141 14790565 3 18263371450562955676 15196674 1 18411418388933813755 15475509 35 16443619083113670186 15536298 74 18341614780526385847 17492 89 18340488855409428179 1813 80 16805330959315453413 18186145 218 18411697656165446316 19050596 39 18410293597286750057 19784866 9 18412543202119115232 20157964 124 18338513029045921117 20715895 44 17693658117904605049 20739085 24 18186803552416076788 21033648 29 16950832644454550431 21065198 48 18341050735994341137 21065198 57 18265333911372034131 21065199 12 18261680285846245785 21267235 1 18411707560196799118 21503847 285 18340209587734080202 21652331 79 18411418406193258941 22854114 59 18334294266758398973 23402539 116 18201995568595307365 23558518 356 17612589330122486512 23559900 14 18126845997768644487 245318 6 17389678701699164460 2916195 48 17845363509297305888 335352 9 18410292524072603054 33824 294 18334293158730689706 350125 39 18337110060461242220 3545911 37 18410014334107608957 4214541 1 18410855422059239433 42630746 31 18411136935321384302 474 4 18335139825275131864 5104073 3 18334865966092849057 6333272 397 18409448119730999450 633830 44 18343301457127871790 77779 3 18411700954990473163 8272917 22 18412266099429745630 960060 61 11095881601029902824 9709674 26 18410300177251189171 9999458 23 18187085062005629422 > 375.18 11.15 2.47 0.69 8.9 0.38 0.02 -4.44 1.44 -1.87 0.13 0.08 -0.03 -0.69 > 828.913 > 199.5 > 2 5 10 $$$$