68976549 -OEChem-04242420493D 48 50 0 0 0 0 0 0 0999 V2000 4.3207 -1.8256 1.0534 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3590 -0.7975 -1.8648 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6421 0.1957 -0.0943 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9691 -1.3353 0.3124 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8583 2.5614 -1.1232 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9950 2.0072 -0.5618 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4755 -0.8803 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2253 -0.8636 -0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0161 0.4646 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0576 -0.2167 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 -1.5357 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8839 -0.8919 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4008 -1.3552 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7073 -0.2084 -1.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 -1.5273 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6099 1.6218 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0204 -0.0086 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 -0.8556 -1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7771 -0.4491 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9648 1.8654 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6591 -1.1018 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0686 -1.0560 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1320 -0.2055 1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1987 0.4797 1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7257 0.9518 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4318 0.7869 -0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7747 1.7309 1.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1522 2.4486 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7491 0.2730 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8471 -2.0587 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8242 -2.0901 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6170 -1.7080 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 0.3073 -2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 -2.0674 1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1540 0.9264 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 -0.6179 -2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4001 -1.3700 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6302 -1.5249 1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4406 2.7631 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5027 -1.3164 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7262 -0.9167 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8927 -0.1057 2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7807 1.1412 0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3181 0.4625 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9233 2.1317 2.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3165 3.3908 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8824 2.4170 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6058 3.4297 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 22 2 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 35 1 0 0 0 0 4 13 1 0 0 0 0 4 22 1 0 0 0 0 4 38 1 0 0 0 0 5 16 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 26 1 0 0 0 0 6 28 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 9 19 2 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 11 15 2 0 0 0 0 11 30 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 17 24 1 0 0 0 0 17 26 2 0 0 0 0 18 21 2 3 0 0 0 18 36 1 0 0 0 0 19 23 1 0 0 0 0 19 37 1 0 0 0 0 20 25 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 27 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 48 1 0 0 0 0 M END > 68976549 > 1 > 1 10 39 27 25 54 12 16 50 31 24 18 43 47 19 30 35 4 48 3 40 53 21 8 5 44 52 13 36 23 11 20 2 22 46 15 41 45 7 37 38 14 32 29 6 28 42 51 55 17 34 49 9 33 26 > 46 1 -0.57 10 -0.15 11 -0.15 12 0.54 13 0.44 14 -0.15 15 -0.15 16 0.1 17 -0.14 18 -0.18 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 0.62 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 0.16 29 0.15 3 -0.55 30 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 47 0.4 48 0.15 5 -0.9 6 -0.62 7 0.09 8 0.03 9 0.12 > 8 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 cation 1 5 donor 1 6 acceptor 6 6 17 24 26 27 28 rings 6 7 8 10 11 14 15 rings 6 9 16 19 20 23 25 rings > 28 > 0 > 0 > 0 > 1 > 0 > 1 > 4 > 041C7FA500000001 > 93.4928 > 50.749 > 10 15 17967250884369408749 10066227 49 10015593804336757868 10533779 47 17313377882589638018 10693767 8 11527685046128108844 11135609 127 12679166264350534754 11135609 99 11674888800577461473 11181472 205 17917438562355965450 11315181 36 18409444805187742247 11386260 185 14117506667215516730 11456790 92 17749659737041871992 11497681 19 10592049050418040707 11578821 258 18202001057559172673 12120059 9 13183018506775285428 125118 31 18413392037991306756 12539765 74 18342746221542914854 12664476 115 17917713522679463803 12838862 33 14117793610291963278 13627175 4 11026093404099860593 14150023 24 17632294566741202102 14251757 52 18272374165353965222 14428016 248 18334018328411491884 14617042 71 18188212121976304388 14849402 71 18188494699736100317 14931854 50 14405189443711259375 15183329 4 11671784857782700901 15198563 99 14979694186335005082 15350500 55 17775005661551437221 15461852 350 17203321239799846991 15690457 1 8214148447830829392 1577012 14 18343577443395223799 16728433 281 16773247167542375345 16989713 51 16987707082523749647 16994733 274 18343017813319205827 17093844 174 16877940530662386487 1754908 1 15647053780529817968 1754911 235 13686300167069221307 1818759 1 12612752393833764440 18335252 114 14979950394061427602 195137 175 18202001027878405473 19841028 212 11531300244808482960 20165401 70 8934461609448558096 2026 5 8790618017091071888 20982279 24 15358538519814087466 21095123 293 18341335560808893384 21130935 74 18040999531766068691 21150785 3 11240001161129478966 21521239 73 11240002252388529308 21521721 280 18113334237040614962 22149856 69 17023467439126431486 22224240 67 17676483973262806778 23389318 12 10807930488384750098 23576562 1 15194701537573398873 24204213 310 18341057345623547169 24771293 8 18186521041977773150 2747138 104 16081085961350440558 3103668 31 14475524197760428533 3178227 256 16515687745176784622 335352 9 12607403326058157530 3383291 50 14490196016211975281 3711267 37 18202008758630394928 4093350 32 18336264557452640890 4169191 19 18413105044609082655 4339292 15 12901551282691750867 437795 83 15698007289098262281 44802255 64 16845290537012232247 504579 68 13830129490537709989 5104073 3 16951111868583606195 54039377 194 8790877489793597041 5758199 1 18187082866560299618 5937810 71 15841282454743635729 59682541 35 15502373452757894076 636775 72 18272373019732626721 9953998 17 17312822680625407451 999808 66 14201117903984431467 > 544.56 32.6 2.17 1.38 7.45 1.15 0.01 22.55 -8.55 1.34 -0.09 1.09 0.12 -2.49 > 1173.619 > 296 > 2 5 10 $$$$