53451570 -OEChem-04252400093D 37 39 0 0 0 0 0 0 0999 V2000 -1.3676 3.8004 0.0357 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4080 4.1592 1.2479 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5572 4.1439 -0.9277 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5771 -1.3485 0.1276 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0199 -2.1186 -0.1823 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 0.2567 -1.2263 O 0 5 0 0 0 0 0 0 0 0 0 0 6.9039 -1.7445 -0.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2523 0.1735 0.2398 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4203 1.5565 0.2404 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 1.0544 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2301 2.0842 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3109 -0.7179 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0902 -0.2346 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5564 -0.3692 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1255 1.2110 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1312 -1.9629 0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0421 3.5490 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6221 -1.2656 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1971 -2.8592 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4425 -2.5107 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0622 0.1062 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3902 0.2788 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3824 -0.8089 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9370 -0.8984 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7507 -0.6872 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2618 -2.0067 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1693 -2.8408 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6880 0.5998 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 2.1856 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1953 -2.2608 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0604 -3.8244 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2541 -3.2289 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7082 -0.9138 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7991 1.2866 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3171 0.2332 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2967 -2.3118 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0477 -3.9141 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 13 2 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 24 1 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 3 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 21 1 0 0 0 0 15 29 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 22 2 3 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 35 1 0 0 0 0 26 27 2 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 M CHG 1 6 -1 M END > 53451570 > 0.8 > 1 11 8 17 13 6 10 12 15 14 9 5 16 4 7 3 2 > 37 1 -0.34 10 0.03 11 0.37 12 0.12 13 0.62 14 -0.15 15 -0.15 16 -0.15 17 1.08 18 -0.18 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.11 23 0.09 24 0.98 25 -0.15 26 -0.15 27 -0.01 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.28 6 -0.9 7 -0.9 8 -0.11 9 -0.51 > 5.2 > 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 3 6 7 24 anion 5 5 23 25 26 27 rings 5 8 9 10 11 13 rings 6 12 14 16 18 19 20 rings > 27 > 0 > 0 > 0 > 2 > 0 > 1 > 1 > 032F9B3200000001 > 75.9767 > 45.736 > 10411042 1 18411699881059017913 10622 236 17608071092730607834 11045515 52 18114742629578424149 12166972 35 18040437697980956412 12342043 65 17416691241909765262 12516196 113 18411134740545798691 12553582 1 18341313540110367511 12592606 108 18342735248571321119 12788726 201 18263077726038258586 13009979 54 18059863870069719497 13533116 47 18266739276743590963 13540713 5 17827359882992979162 13617811 41 18262240044930156148 13631057 29 18337955585039781770 13673619 4 17703789198224960562 13690498 29 18187359914285045301 13955234 65 18124874823013384121 14068700 675 18334579014853929252 14117953 113 18272930510776775215 14767858 380 18260275157135889942 14787075 74 18187085027086923210 14931854 50 18040994021180426979 14955137 171 18201719591450905485 15927050 60 17765432440993375782 16087824 20 18338797806973775453 16991971 28 18343027713271953815 17492 89 18122342372656683582 18222031 100 18410569587453230035 18681886 176 18342170111735715227 19319366 153 17967527978422488530 19427546 20 18191308178161199652 20028762 73 18131064974609742815 20554085 129 12035725470061537972 21049683 271 18334581290669709365 21267235 1 18411704305344987083 21774942 28 13696131973774714391 21781055 127 16844194349742312427 22950370 63 18410855421816633427 23522609 53 18194996017470366321 23559900 14 18339071714144088963 249057 3 18412260620032566781 249999 5 18055346096575791225 255183 451 18339641248150428461 283562 15 18263928730873728744 3004659 81 18113897169365689347 314194 84 18335146401424067355 335352 9 18410569558301004061 3421961 26 18339635750423744065 44880168 125 17274816909406436270 46194498 28 17385720357017353055 465052 167 18273496771021372766 6058803 2 17755867420730486962 6669772 16 17978795932587092380 6697151 62 18128228213366839333 7970288 3 18338792326026482219 9962374 69 18199742713222565327 > 500.39 16.66 4.45 0.83 11.43 5.27 -0.02 -18.18 4.55 0.31 -0.65 -0.71 0.04 -0.79 > 1098.571 > 270.3 > 2 5 10 $$$$