60184577 -OEChem-04252405293D 78 82 0 1 0 0 0 0 0999 V2000 -4.4929 2.4832 0.3094 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 -1.4665 -0.6719 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7254 -0.2299 -1.1872 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4682 -1.7984 1.7636 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 -1.4737 0.5786 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6546 -2.5547 -0.2854 N 0 0 2 0 0 0 0 0 0 0 0 0 2.3515 1.4642 1.4706 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 -2.7744 1.2631 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3598 -2.1357 0.4834 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9043 -1.7258 1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 -3.1813 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7787 -2.5908 0.2416 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3407 -3.4628 2.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 0.8664 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0116 -0.2929 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3647 1.6414 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6886 -0.4330 -1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.3441 -1.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9045 2.7097 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0525 0.3615 -2.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 2.5690 1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -2.1961 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5015 -3.0570 -1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3916 -2.2298 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4635 -3.4238 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2890 1.0739 2.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 2.0628 -2.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 3.7839 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2142 0.1039 -3.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 3.4494 2.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3964 -1.1313 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 4.6719 1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 1.7992 -4.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 0.8181 -4.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 4.5052 2.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9708 0.1933 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7530 -1.4382 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9017 1.2111 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6838 -0.4204 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2583 0.9042 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 -3.5471 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 -1.3859 1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 -0.8125 1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4812 -2.0559 2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5437 -3.9755 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9741 -3.6668 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5655 -3.4120 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2755 -4.3413 2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 -3.8199 3.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -2.7736 3.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9944 0.2359 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 -0.8517 -1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8871 -3.0590 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5659 -1.3824 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9242 -2.4051 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4295 -3.1577 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9559 -4.0425 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 -1.8811 1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8796 -3.1208 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7129 -4.3739 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3930 -2.9338 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9256 -3.6485 -2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7436 0.5348 3.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0878 0.4618 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7443 1.9757 2.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5058 3.9269 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3898 2.8271 -2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 -0.6570 -3.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8197 3.3259 3.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9096 5.5001 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8704 2.3560 -5.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 5.2059 3.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 0.6086 -5.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4116 -1.5764 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9226 0.4512 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0985 -2.4658 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7400 -0.6592 0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9828 1.6968 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 15 2 0 0 0 0 4 22 1 0 0 0 0 4 74 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 31 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 33 1 0 0 0 0 27 67 1 0 0 0 0 28 32 1 0 0 0 0 28 66 1 0 0 0 0 29 34 1 0 0 0 0 29 68 1 0 0 0 0 30 35 1 0 0 0 0 30 69 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 35 2 0 0 0 0 32 70 1 0 0 0 0 33 34 2 0 0 0 0 33 71 1 0 0 0 0 34 73 1 0 0 0 0 35 72 1 0 0 0 0 36 38 1 0 0 0 0 36 75 1 0 0 0 0 37 39 2 0 0 0 0 37 76 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 60184577 > 1 > 1 41 21 42 51 37 23 49 19 31 7 24 45 52 48 11 47 27 36 30 5 2 40 15 3 8 25 28 13 16 26 29 35 14 20 50 10 44 12 32 18 43 6 34 4 22 39 38 33 17 9 46 > 49 1 -0.19 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.56 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.19 39 -0.15 4 -0.68 40 -0.15 5 -0.66 6 -0.81 66 0.15 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 9 0.28 > 7.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 33 34 rings 6 19 21 28 30 32 35 rings 6 31 36 37 38 39 40 rings > 40 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396580100000001 > 123.6457 > 50.837 > 10439779 11 18124864914154437378 11456790 92 18338813217458872329 11582403 64 16623776571342996376 12156800 1 17480615679374088022 12788726 201 18268166283511262586 131258 38 18262507195430844123 14068700 675 18263089829329788644 150020 26 18188505665193489963 17921350 177 17773327922545026589 17974551 9 18266177412509839635 17980427 26 17696737128207834060 18336668 15 18188213113237270091 20764821 26 18053694411499906809 21860390 5 18058731445437263776 21987440 362 17758119580763061540 22121540 332 17486753200440961330 513532 50 17774736328020095477 550186 7 16180747159866271333 5776283 40 17905625641150295072 59444896 2 17755907105869762108 5951187 136 17917444137687713273 6086070 43 18130227172317889535 9896288 288 17553197710615142712 > 783.36 10.03 5.69 3.63 16.11 2.7 4.54 -5.3 -3.57 -1.84 -3.53 -3.03 2.43 -0.46 > 1694.284 > 431.9 > 2 5 10 $$$$