44202707 -OEChem-04192403303D 40 44 0 1 0 0 0 0 0999 V2000 -0.3750 1.3171 -1.8070 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1478 2.5219 0.2082 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.1126 0.6769 1.0987 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0884 -0.1941 1.4117 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0153 -1.8254 0.6276 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 1.1619 -0.3860 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2832 0.2902 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6590 2.6070 1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8897 3.3361 -0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0221 1.9466 1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 2.7270 -2.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 0.4987 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -0.9443 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9012 -1.2256 0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 -0.3890 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 0.7838 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2581 -1.7688 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 -2.4305 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6478 -0.9916 1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5331 0.1812 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9936 -2.9655 -1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1182 -3.2828 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7110 -0.7066 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9826 -1.3240 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 3.6528 1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 2.1215 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6405 4.3991 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 3.2204 -0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 1.7660 2.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8340 2.5729 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1532 2.9149 -2.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5443 3.0831 -2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 -0.6175 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1855 1.4737 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4096 -1.5498 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4703 -2.6906 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7728 -1.6773 1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3528 0.4141 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6893 -3.6948 -2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6172 -4.2376 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 14 2 0 0 0 0 5 24 3 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 19 37 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 M END > 44202707 > 0.6 > 1 2 3 4 > 31 1 -0.56 10 0.26 11 0.28 12 -0.14 14 0.29 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 0.07 24 0.48 3 0.31 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.71 40 0.15 5 -0.56 6 0.87 7 -0.33 8 0.27 9 0.27 > 2 > 9 1 1 acceptor 1 2 cation 1 4 acceptor 1 5 acceptor 5 1 2 6 9 11 rings 5 3 4 7 13 14 rings 6 12 15 16 19 20 23 rings 6 13 14 17 18 21 22 rings 6 2 3 6 7 8 10 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 02A27AD300000001 > 63.9238 > 46.139 > 11069576 57 16975869898451302974 11552529 35 18272080557738423194 11578080 2 18265596857644312325 12173636 292 17769660797942626232 12553582 1 18200036294646252086 12633257 1 17489598865197807682 12643181 29 17690840065729907198 12969540 37 17763733695660713646 13004483 165 18411135861595332609 13009979 54 18340781441128520858 13140716 1 18271807964178879250 13533116 47 17547570839823720463 13911987 19 16592276585773662372 14787075 74 17694511746527385864 14863182 85 16827825098682350011 14910302 57 18058182635202367102 15230672 131 17620492212125433030 16945 1 18060151932929915693 17349148 13 17488473051997659415 17780758 139 18200022942426281386 1813 80 18263375826675064358 19319366 153 16898777688077516967 20291156 8 18339363096676986355 20600515 1 17703529743435157921 20602899 9 18051675673337845453 21304303 282 15359908558231094028 21421861 104 17766564929765062115 21650355 55 18202284701546121153 21731516 1 18338514273763406511 22112679 90 18337689597029604604 2255824 54 17614846639893955173 23419403 2 17697278010418821649 23559900 14 17630914692712137924 23598288 3 17969232144114153900 23728640 28 17684059427962696074 25222932 49 15469714980832787679 376196 1 16018014418613194220 427121 178 16696716704135879921 4409770 3 18191012426886874261 484985 159 18189602857270258070 6992083 37 18340221742559917857 7364860 26 17481429700088260693 7970288 3 18336545035791652242 > 468.12 7.29 3.88 1.66 10.61 0.88 -0.2 -8.01 1.93 -2.88 -0.86 -0.58 0.86 -1.41 > 1053.639 > 243.5 > 2 5 10 $$$$