6621435 -OEChem-03282420503D 30 33 0 0 0 0 0 0 0999 V2000 -1.2430 3.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5616 1.1400 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7767 1.3526 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 -0.8871 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8347 1.6730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7728 -0.2069 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 -0.6887 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 0.0883 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0701 0.3915 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7572 -0.1515 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 2.1241 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4042 -2.0780 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4797 -0.1011 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7001 -2.4183 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2482 -1.4588 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6478 0.9240 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7398 -1.4158 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6239 -1.6895 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0235 0.6932 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5114 -0.6136 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1981 2.2706 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6372 -2.8450 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2785 0.6319 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -3.4605 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5805 -2.3163 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3075 1.9550 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7666 -1.7672 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -2.7068 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7152 1.5305 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5825 -0.7933 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 19 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 20 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M END > 6621435 > 0.6 > 1 2 > 30 1 -0.57 10 0.09 11 0.84 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.15 20 -0.15 21 0.4 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.47 30 0.15 4 -0.62 5 -0.66 6 0.28 7 0.01 8 0.41 9 0.42 > 1 > 9 1 1 acceptor 1 3 donor 1 5 acceptor 1 5 donor 3 3 4 8 cation 5 2 3 4 6 8 rings 6 10 15 16 18 19 20 rings 6 2 5 6 7 9 11 rings 6 7 9 12 13 14 17 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 006508FB00000001 > 68.6147 > 45.887 > 10 15 18199734982459988504 10319926 262 18197198284290838642 10411042 1 18266459996100003751 10616163 171 18411982429751510190 11045515 52 18113334232487353901 12107183 9 17687460162051801042 12236239 1 17821729433521666590 12403259 226 18412539899532416168 12553582 1 18338784719428027627 12788726 201 18334852788394680537 13140716 1 18340494464546429185 13167823 11 18408602544145654322 13288520 33 18411983563390326055 13544653 18 18334863860809962307 138480 1 15240039439524909325 13862211 1 18412260675155348951 14508225 48 18337096952305711253 14790565 3 17836088871109245673 15042514 8 18410017607131067041 15196674 1 18410575080378667622 15352361 1 18410855498856928375 17349148 13 17749108898473608474 17492 89 18338516327212169146 17804303 29 18342739628350720793 17844677 252 18411989048638608352 1813 80 17530965804143956348 18927931 339 18411426098078727303 19141452 34 18201722894508031727 200 152 18334293192773988270 20510252 161 18342739563820911497 21236236 1 18342738477816638521 21267235 1 18409456902870885763 221490 88 18046351004923079867 2297311 6 18341623615548238574 23402539 116 18342733023091920463 23557571 272 18272658922039299860 23559900 14 18411692210210595120 23845131 108 17476657382023379105 2871803 45 18334853922567161602 3004659 81 18186516627015103878 335352 9 18410573999038647285 350125 39 18412262865926091544 4214541 1 18410575046346028836 474 4 17313677061369073996 5104073 3 18343015550504398266 5283173 99 18187633674999780645 559249 180 18189892011769514266 67856867 119 18189055455546626804 7495541 125 17989201577672104562 77779 3 18411138013727239174 9709674 26 18270966713520125726 > 385.8 11.08 2.56 0.59 7.89 1 0 -4.58 0 -1.89 0 0.02 -0.03 0 > 874.146 > 200.8 > 2 5 10 $$$$