5309592 -OEChem-05122401243D 57 60 0 1 0 0 0 0 0999 V2000 -0.3651 -2.9488 0.3846 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1427 0.8105 0.2036 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9934 3.6494 -0.0755 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 -0.9966 0.2477 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7126 -0.6362 -1.4287 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9327 1.6564 1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7728 1.4696 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 2.9683 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0637 2.7885 -1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 -0.5626 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 -1.4662 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 4.9270 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -0.8397 0.0118 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7294 -1.3923 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6224 -1.0849 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2557 -1.7346 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4475 -2.8315 0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7746 -0.3377 1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8276 -2.4502 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7403 -3.3234 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 0.5636 -2.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 -1.6250 -2.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9110 0.3437 -3.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 -1.0410 -3.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7295 0.3681 2.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7590 -0.0947 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6946 1.3424 2.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7242 0.8798 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6919 1.5983 1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8988 1.8598 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 1.1413 2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7224 0.8220 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8325 1.6561 -0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2179 2.7639 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 3.6081 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6213 3.2934 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 2.5788 -1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2499 0.1503 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3352 4.8024 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9377 5.4516 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 5.5831 0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 -1.8318 1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1838 -2.2238 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4849 -0.4219 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 0.0075 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6656 -3.5758 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8340 -2.8332 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9018 -4.3862 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 1.4743 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1449 -2.6563 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9285 1.0987 -4.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 -1.5574 -4.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9551 0.1782 2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7966 -0.6505 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6692 1.9025 3.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5011 1.0787 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4433 2.3570 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 45 1 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 17 2 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 2 0 0 0 0 21 49 1 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 5309592 > 1 > 1 38 8 80 34 31 76 55 70 83 84 32 13 77 82 72 68 48 81 43 35 56 7 78 61 79 47 51 25 62 64 58 42 53 44 88 10 86 22 17 16 41 9 54 40 15 49 63 50 85 73 29 12 46 11 6 67 57 60 75 4 71 39 33 36 14 74 59 30 65 19 18 3 66 5 87 52 37 20 21 45 69 27 26 23 28 2 24 > 43 1 -0.57 10 0.1 11 0.12 12 0.27 13 0.32 14 0.14 15 -0.15 16 0.57 17 -0.15 18 -0.14 19 -0.15 2 -0.84 20 -0.15 21 -0.3 22 -0.3 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 4 -0.55 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 0.05 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.37 7 0.37 8 0.27 9 0.27 > 8.2 > 9 1 1 acceptor 1 2 cation 1 3 cation 1 4 donor 1 5 cation 5 5 21 22 23 24 rings 6 10 11 15 17 19 20 rings 6 18 25 26 27 28 29 rings 6 2 3 6 7 8 9 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0051049800000001 > 87.291 > 45.675 > 10165383 225 17897181306455207236 10615611 76 18059866051907596857 10764073 3 17972887964885267005 10937287 8 17904772420348336536 12160290 23 15697431273622841079 12633257 1 18336835190959779227 12786520 15 18412263917786852748 13878862 14 18261377937186331325 14114211 80 17754479046640002172 15163728 17 16987463948582198697 151778 21 18261116334917764900 15806764 133 17822283536032589982 17980427 23 17845350255381547610 21033648 29 17676754397288209943 21792961 116 17605554341623709594 21860390 5 18200328605825171047 22122407 14 18339375054620475649 5081480 168 18411136918637140900 508180 173 17687703243767486725 5252454 2 18043254746077753588 54728670 133 17761193429306664304 633830 44 18126289877024090892 6823239 73 16153708704554780628 > 571.01 11.55 4.48 2.69 7.55 4.24 2.7 1.79 -5.85 -7.49 -0.35 3.79 0 -2.76 > 1222.469 > 316.2 > 2 5 10 $$$$