69253023 -OEChem-04262413023D 39 41 0 1 0 0 0 0 0999 V2000 -1.3636 2.6930 0.7245 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6566 0.9044 -0.6287 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5484 3.0070 -0.8580 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5676 1.4433 1.0546 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9695 1.6656 -0.7540 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8680 0.7549 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3316 -0.6517 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5874 1.8243 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6851 0.7524 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 -0.3347 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6963 -1.6233 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4717 -0.9787 1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 -0.1992 -0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3378 0.5190 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2721 1.5416 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2009 -2.9222 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9763 -2.2774 1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6611 -1.2884 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6767 0.3844 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3408 -3.2492 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9963 -1.4015 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5045 -0.5637 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8656 1.2552 -1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9927 1.1756 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8780 0.7147 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 0.2621 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4780 2.9456 -1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 3.5708 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3637 -1.3798 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1828 -0.2338 2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -0.8425 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7552 2.3104 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 -1.9492 -1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4841 -3.6786 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 -2.5320 2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0989 1.0286 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9548 -4.2602 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6364 -2.1397 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5452 -0.6449 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 26 1 0 0 0 0 3 5 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 14 1 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 12 17 2 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 19 2 0 0 0 0 15 32 1 0 0 0 0 16 20 2 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 69253023 > 0.8 > 1 17 6 19 18 15 22 30 42 43 28 37 35 12 25 29 23 3 33 39 41 5 20 38 36 26 24 2 4 9 40 34 21 10 7 11 14 27 32 31 13 16 8 > 35 1 -0.57 11 -0.15 12 -0.15 13 -0.15 14 0.31 15 0.16 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.55 20 -0.15 21 -0.15 22 -0.15 26 0.37 27 0.36 28 0.36 29 0.15 3 -0.99 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 5 0.33 6 0.14 7 -0.14 8 0.57 9 0.12 > 5 > 8 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 10 14 18 19 21 22 rings 6 4 9 10 13 14 15 rings 6 7 11 12 16 17 20 rings > 22 > 1 > 0 > 0 > 0 > 0 > 1 > 5 > 0420B79F00000001 > 62.1983 > 40.627 > 11045977 3 18271803489334763492 11370993 144 17846232011423455442 11552529 35 17488743526803482647 12346177 29 18334010588289262301 12363563 72 18192438678030575107 12500047 106 18262796263830294309 12553582 1 18120111716713236903 12633257 1 18059594497767198579 12990986 174 18264773340277120114 13402501 40 18343023285202745783 14081887 123 18411974758860265818 14251740 79 18339367357331789890 14251764 30 16518246429257774027 15042514 8 18261964050320321083 15352361 1 18340768264021202551 16752209 62 18113890563948367123 167882 2 17466776083940345973 17913733 40 17415829443984374160 19141452 34 18343590663652330739 20403669 9 18340207487242235175 21133410 58 17473533033618091895 221490 88 18342176713158120336 23559900 14 18411693322522897592 23728640 28 18333736810437518539 3027735 51 18408881820094127083 4015057 19 18058995272874078769 4921388 177 17968103014143776689 508706 21 18411136939411045687 5104073 3 18201431472449945480 5364581 5 18267854168249074984 559249 180 18041838381643254002 56633871 153 18123482837019381387 574716 61 16588603013992489382 5924683 9 18272366520718763111 59755656 520 18264480694844593749 602551 16 18333730217567656506 8809292 202 18411704274715440837 9709674 26 18339359772393060464 > 431.94 10.46 3.29 1.17 10.27 0.41 -0.11 3.15 0.65 -4.55 0.01 0.03 0.21 1.41 > 940.838 > 232.9 > 2 5 10 $$$$