72695663 -OEChem-04232411513D 54 56 0 0 0 0 0 0 0999 V2000 -2.6290 1.5511 1.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 3.2034 -0.9868 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 0.8673 -1.7425 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 -0.9090 2.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 -1.0379 0.4309 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7928 -2.6971 -1.1472 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3383 1.4321 0.8216 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3595 0.4807 2.9205 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3467 -2.4073 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0762 -0.9121 -1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7206 -2.8188 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4519 -1.3323 -1.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7001 -0.6468 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6192 0.8729 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 0.7156 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1879 2.8892 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5876 0.2782 1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1156 0.4582 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3330 -0.3081 -1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1570 -0.7695 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3677 3.5294 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 -0.4995 1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 -0.5720 -2.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3127 -1.4975 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8126 -1.2969 -2.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6374 -1.7591 -1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2189 -0.5915 3.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8690 3.7774 -2.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3724 -2.4699 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5845 -3.1157 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3011 -1.5260 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8990 0.1272 -1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9167 -3.8605 0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5068 -2.2107 0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2215 -0.6333 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4506 -1.2817 -2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 -0.9879 1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9072 -1.1011 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7363 -2.9211 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7935 3.1464 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9456 3.2828 1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4136 3.2189 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2949 4.6181 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7462 1.2704 3.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 -0.2221 -3.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9729 -1.8692 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0661 -1.5011 -3.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5340 -2.3236 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1872 -0.8754 4.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5841 -0.2684 4.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 -1.4738 3.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8702 3.4976 -2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1383 3.3940 -2.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8101 4.8687 -2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 21 1 0 0 0 0 2 28 1 0 0 0 0 3 18 2 0 0 0 0 4 22 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 39 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 8 44 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 72695663 > 1 > 2 12 34 43 44 30 48 10 69 24 50 6 49 36 31 14 64 60 45 38 27 57 25 13 51 54 26 74 7 18 8 17 9 53 70 40 47 22 11 71 56 73 3 55 15 20 58 68 33 75 28 66 42 41 19 5 23 61 62 72 52 35 39 67 29 59 63 65 4 32 37 16 46 21 1 > 34 1 -0.57 10 0.27 11 0.27 12 0.27 13 0.33 14 0.57 15 0.12 16 0.3 17 0.11 18 0.47 19 0.09 2 -0.56 20 0.09 21 0.28 22 0.47 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.37 28 0.28 3 -0.57 39 0.36 4 -0.57 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.81 6 -0.9 7 -0.47 8 -0.87 9 0.27 > 9.2 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 1 8 cation 1 8 donor 6 15 17 18 19 20 22 rings 6 19 20 23 24 25 26 rings 6 5 6 9 10 11 12 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 04553F6F00000002 > 97.0003 > 60.921 > 11578080 2 18060421291878316000 11582403 64 15969258928514799880 12160290 23 18191029989119203321 12293681 25 17844224264504704645 12363563 72 18342178907554274707 12553582 1 18334586749778695603 12633257 1 15482407412213706939 12788726 201 17968656000248078429 14114206 34 17822306681647978705 14863182 85 17197973386207559947 16752209 62 18042403517476663377 1813 80 18340209695329782783 20600515 1 18340197613576126387 22620623 9 18265902366935478524 23419403 2 17417794137354221329 23598288 3 17679026993370706249 26353 1 18261681466635575317 3380486 145 17130114633787003036 376196 1 12613030660106219638 484985 159 16839697157436274134 7288768 16 13825302823085947666 8988823 20 15697714934959230091 > 532.83 8.5 3.69 3.16 2.43 3.48 -1.51 -9.8 4.1 4.47 1.77 -2.51 -0.15 1.03 > 1128.592 > 297 > 2 5 10 $$$$