69365031 -OEChem-04262402123D 42 45 0 1 0 0 0 0 0999 V2000 3.1710 -2.1042 0.3222 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8108 0.1116 0.4681 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 -0.3001 -0.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 -1.7901 -0.1081 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 2.0820 -0.3562 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 2.9824 -0.1493 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9065 -1.5853 -0.6611 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7335 0.6093 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2682 -0.6895 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 0.8235 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8268 -1.6957 -2.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5708 1.7399 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9162 -0.2789 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6387 -0.8536 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 0.2586 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9344 1.5400 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4148 0.6544 0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7792 -1.1915 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2472 3.0867 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7764 0.6752 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1407 -1.1709 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6393 -0.2375 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 -2.6570 1.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6242 -0.0093 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5002 -2.4278 -0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8299 -2.7201 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4377 -2.6775 -2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 -1.5628 -2.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 -0.9418 -2.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 2.4005 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 1.3569 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4468 -1.9327 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 4.0897 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1637 1.3964 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8136 -1.8805 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6992 -0.2225 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6573 -3.6623 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2340 -2.7303 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8809 -2.0505 2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6633 -0.1284 -0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5479 0.8923 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3341 -0.8889 -1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 23 1 0 0 0 0 2 15 1 0 0 0 0 2 24 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 26 1 0 0 0 0 5 10 2 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 19 2 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 30 1 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 18 21 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 69365031 > 0.6 > 1 2 4 3 > 30 1 -0.36 10 0.41 12 0.31 13 0.1 14 0.08 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.47 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.28 24 0.28 26 0.4 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.87 5 -0.62 6 -0.62 7 0.74 9 0.1 > 3.6 > 10 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 3 3 5 10 cation 3 5 6 19 cation 6 13 17 18 20 21 22 rings 6 3 4 7 8 9 10 rings 6 5 6 8 10 12 19 rings 6 8 9 12 14 15 16 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 04226D2700000001 > 117.6718 > 50.966 > 10062212 137 18131349756842223687 10366900 7 18040437719392501970 10688039 33 17967814916665554245 10967382 1 18337949090674761708 1100329 8 18265614467046213570 11578080 2 17700095964284733961 12011746 2 18409451396690793679 12107183 9 17908427948665229387 12236239 1 18059858397922219875 12422481 6 18057044592953200531 12507557 5 18411701006872933185 12553582 1 18338501011321056430 12633257 1 18114456850991378315 12644460 14 18334293167241659226 12788726 201 18260544472801761904 13140716 1 18121492716366104008 13544653 18 18040719138877437867 13583140 156 18187925136139535279 13862211 1 18409444799942916634 14178342 30 17766259252352252136 14341114 176 18412554210505566091 14739800 52 17058365031880947472 14787075 74 18113340825293242730 14790565 3 18264777747325178476 14955137 171 18271256000741199444 15196674 1 18337953385367829057 15475509 8 17986981616319544596 1601671 61 18201444661640344060 16945 1 18337372929692127228 17349148 13 18060134358530376167 17492 89 18046057156431004482 1813 80 17676491635404977932 18681886 176 17917991727941194314 19141452 34 17918273194760532886 19319366 153 18040435512592377026 19591789 44 18340207384473808302 20028762 73 18059011830015430967 20261772 1 18344144791146677566 20715895 44 17983866575978514729 20739085 24 18411424981381546031 21033648 29 17313650647219742925 21267235 1 18411990181903228647 21421861 104 18116151065176104778 21641784 216 17822307746879594644 22182313 1 18199189481798459564 23184049 59 18342177790952110717 23402539 116 17060618919237738725 23559900 14 18263922318719891665 23598288 3 18194948657007651886 23598291 2 18056751263660791102 2748010 2 17910104716624324596 335352 9 18412265068421167733 345986 75 18340759339005094993 34934 24 18411978104877237366 350125 39 18411703183878812720 465052 167 18410582794504304875 474 4 18120370110356422233 5104073 3 18265608788735738008 7064713 232 17775005635844904595 7832392 63 18198620119601075214 > 462.25 10.35 2.78 1.15 3.89 1.05 0.15 -2.51 -2.38 -1.45 0.03 0.22 -0.65 -1.29 > 1024.213 > 244.6 > 2 5 10 $$$$