49791415 -OEChem-03292402323D 52 55 0 0 0 0 0 0 0999 V2000 -5.8512 1.7495 -0.0858 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7884 4.3676 1.3971 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8816 0.7200 -0.1005 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8608 2.7667 0.9558 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1456 -4.8720 0.3899 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9095 -0.7439 -0.1571 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3930 -2.4130 -0.0657 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 -4.2758 0.2101 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1088 -2.1152 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4542 -0.8971 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1498 -0.1687 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6555 -0.1385 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 -2.9263 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2761 -2.3491 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -0.2475 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 1.2466 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0412 -1.2132 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8861 -0.9302 -0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9245 1.0492 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2837 0.9807 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1385 -0.3161 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1767 1.6633 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9686 2.1343 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 1.7258 -1.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 3.5012 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3052 3.0928 -1.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 -5.1651 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8761 3.9806 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9240 2.5770 -1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5118 -6.5933 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1115 3.8096 2.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6347 0.9348 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2134 -2.8588 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1199 -1.1677 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8086 -1.9303 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0962 1.6078 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 -4.6377 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9851 -0.8610 -0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2667 2.6740 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 1.7137 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4052 1.0493 -2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 3.4663 -2.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0651 5.0444 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8355 1.8355 -2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1130 3.3056 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8874 3.0864 -1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9176 -6.7642 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 -6.8050 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3313 -7.2689 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 3.3244 2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7646 3.1422 3.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 4.6408 3.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 20 1 0 0 0 0 1 29 1 0 0 0 0 2 25 1 0 0 0 0 2 31 1 0 0 0 0 5 27 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 8 37 1 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 14 33 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 22 2 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 28 2 0 0 0 0 26 28 1 0 0 0 0 26 42 1 0 0 0 0 27 30 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 49791415 > 0.8 > 1 27 22 21 37 13 29 19 12 25 33 23 9 28 34 3 35 18 10 31 15 11 30 24 36 7 14 16 20 6 26 32 17 8 5 4 2 > 43 1 1.2 10 -0.03 11 -0.2 12 -0.18 13 0.15 14 -0.15 15 0.03 16 0.05 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.01 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 0.57 28 -0.15 29 0.11 3 -0.65 30 0.06 31 0.28 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 0.33 7 -0.57 8 -0.54 9 0.14 > 6 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 3 6 7 9 cation 5 6 7 9 11 17 rings 6 15 18 19 20 21 22 rings 6 16 23 24 25 26 28 rings 6 6 9 10 12 13 14 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7C1B700000001 > 97.8661 > 50.879 > 10165383 225 18261402182488110468 10411042 1 17400078569948641867 10675989 125 18272930531155327280 10815517 723 16252500597283812829 10937287 8 18337390538594044695 1100329 8 18410011053264648586 11059845 2 18049694581698576240 12107183 9 16972240960961078921 12608794 3 18045750543041884342 12769317 202 18411976949104293141 13878862 14 18190439620184488845 13965767 371 18043229427346458676 14068700 686 18261394481880221343 14790565 3 18410578413874961959 14848178 96 18410291440908005077 15082195 135 18269537413265869735 15198563 99 17473835403150592999 15322687 12 18341051899635794048 15439362 3 18409733984903168052 18681886 176 18199459974628664098 19319366 153 18342171151001242943 19427546 62 18407762530052100247 21033648 29 18267022945357476329 21049683 118 18117821390937159059 21344244 78 17834378034873083035 22033318 11 17193784926165364441 22122407 14 18199201585892551793 23559900 14 18340480059146971075 23845131 108 18336263543623606739 3178227 256 18264220131483450410 3380486 145 17470463188393906875 376196 1 18186800275303516243 3886686 26 18122594371741639770 4015057 19 17975413513182133643 44555599 121 18127697020586805673 474 4 18409170986876502243 508706 21 17765994283141094776 653340 110 17762338419720748962 6695519 79 18267886019842073979 6697151 62 17539385654453979127 7808743 9 17902517322211056916 9777508 108 18051131689901539066 9849439 229 18267294516250164328 > 603.39 11.91 8.22 1.25 18.96 12.15 0.26 -16.2 -2.97 -5.16 2.25 -0.74 -1.81 0.38 > 1315.716 > 330.6 > 2 5 10 $$$$