5310971 -OEChem-03282407473D 27 29 0 1 0 0 0 0 0999 V2000 1.2722 0.7984 -0.2926 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 0.9441 0.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8582 0.2648 1.1692 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 -1.0812 0.1961 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 -0.2201 -0.0756 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8137 -0.1258 -1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3998 0.0309 1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9046 -1.1671 -0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4804 1.2601 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4753 -0.9147 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0757 1.4505 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 -1.5184 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 0.2785 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3842 -0.2642 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2503 -0.8199 1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 0.8921 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5006 -2.1835 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 -1.0922 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 1.3420 -1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7543 2.0531 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5623 -0.7771 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3258 -1.8012 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6368 2.3364 0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1501 1.6602 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7319 -2.2884 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 -1.9465 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1601 -1.6994 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 5310971 > 0.6 > 1 > 11 1 -0.43 10 0.27 11 0.27 12 0.3 13 0.78 2 -0.57 27 0.37 3 -0.81 4 -0.73 5 0.28 7 0.27 > 1.6 > 5 1 2 acceptor 1 3 cation 1 4 donor 5 1 4 5 12 13 rings 8 3 5 6 7 8 9 10 11 rings > 13 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 005109FB00000001 > 38.5842 > 25.374 > 12423570 1 13537711950874583695 12932764 1 18335145245877215830 13024252 1 16081083788318404525 15310529 11 18341892982780046019 15557651 10 13829866664172049715 15775835 57 18272656752890852704 16945 1 18340775952144251839 20525323 117 18408037429037715597 20645464 45 17531527590198189192 20653085 51 18196086638594363285 21501502 16 18334571296201326122 23235685 24 16056609728820171843 23402539 116 17676757786196864803 2748010 2 18335981961235569734 3248919 1 17417807297376505542 369184 2 18260546697388767531 5084963 1 18341890835449326798 528886 8 18410845551643923696 8030462 33 16773789256280099262 > 245.83 4.05 1.46 1.14 2.84 0.04 -0.03 -0.5 -0.28 -0.25 0.15 -0.62 -0.05 -0.03 > 531.958 > 132.1 > 2 5 10 $$$$