53449955 -OEChem-05042415543D 49 50 0 0 0 0 0 0 0999 V2000 -1.7881 -3.0067 0.2747 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3722 -0.1796 1.7992 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 0.9665 1.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5625 2.9277 0.0957 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5306 3.2032 -0.9087 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5093 1.6856 0.4332 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 -0.3484 -0.6058 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8960 -1.0632 -1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 -0.3692 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4328 -1.0152 -1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5165 -2.0519 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1102 2.5667 1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1868 0.3691 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6655 -0.0991 -1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6288 2.5088 1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 -2.0767 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0557 -0.1239 -1.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6274 0.3220 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0735 0.2113 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6764 -1.1126 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9185 -3.0699 1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 1.2218 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -0.9042 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2981 2.9194 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 -3.5901 2.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3119 1.1168 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9074 -1.0093 -1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7884 0.0013 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -1.5625 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7525 2.2946 2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7573 3.5793 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3302 2.0557 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 0.6751 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1288 -0.8322 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9618 1.4878 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0245 3.1609 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4060 -2.8455 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6549 0.6256 -2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7588 -1.1327 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7371 -3.7544 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1483 -2.0857 2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 2.1005 0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9066 -1.7298 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 -3.6535 3.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2133 -2.9393 2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 -4.5838 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9979 1.9038 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2804 -1.8814 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8456 -0.0814 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 21 1 0 0 0 0 2 13 2 0 0 0 0 3 18 2 0 0 0 0 4 24 1 0 0 0 0 5 24 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 10 2 3 0 0 0 9 13 1 0 0 0 0 10 29 1 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 24 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 20 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 26 1 0 0 0 0 22 42 1 0 0 0 0 23 27 2 0 0 0 0 23 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M CHG 1 4 -1 M END > 53449955 > 1 > 2 31 47 21 34 18 48 45 25 19 43 36 44 41 16 49 42 26 17 29 1 38 32 46 37 23 50 27 39 11 30 8 15 24 14 35 12 28 22 40 4 7 5 3 33 20 13 10 9 6 > 39 1 -0.36 10 -0.18 11 0.08 12 0.3 13 0.62 14 -0.15 15 -0.11 16 -0.15 17 -0.15 18 0.54 19 0.09 2 -0.57 20 -0.15 21 0.28 22 -0.15 23 -0.15 24 0.91 26 -0.15 27 -0.15 28 -0.15 29 0.15 3 -0.57 32 0.37 33 0.15 34 0.37 37 0.15 38 0.15 39 0.15 4 -0.9 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.9 6 -0.73 7 -0.54 8 0.03 9 0.12 > 11 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 4 5 24 anion 6 19 22 23 26 27 28 rings 6 8 11 14 16 17 20 rings > 28 > 0 > 0 > 0 > 1 > 0 > 1 > 4 > 032F94E300000002 > 81.8743 > 50.804 > 107951 10 18337394833666926639 12166972 35 16056030402167487443 12293681 4 18338519771844031947 12788726 201 18411692197135594714 13941206 138 18262234409251983955 14251740 79 18407758153263933475 14251757 5 18188488106881945627 14713325 29 18272935999080002975 14931854 50 18199445716112474861 15064986 266 18338812173364827156 15463212 79 18261670351096656481 17844677 252 18342180007587869364 17899979 129 17258778118808063333 19958102 18 18336821996830405902 21033648 144 16987422308832066092 21236236 1 18130788944943973213 23175994 123 18199748210104879607 23559900 14 18337946922048560600 4073 2 18408609171902450314 469060 322 17967822635159374965 5104073 3 18130784535072487042 5171179 24 17202463654420533281 5283173 99 18413386523401102236 531348 171 17988922245546958598 53917941 68 18335419028282753776 559249 180 18200311005866882702 59755656 520 18188211996445611164 7226269 152 18336263530733384491 7237137 82 18131071541324113484 > 536.92 12.54 3.79 1.72 23.5 0.44 0.48 1.61 -4.47 -5.83 2.08 -1.24 -0.79 0.47 > 1133.414 > 297.7 > 2 5 10 $$$$