44825345 -OEChem-04242418543D 55 58 0 0 0 0 0 0 0999 V2000 2.0029 -1.5354 -1.1143 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8339 -0.4889 -1.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 0.2660 -2.9223 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7082 0.4650 -1.3463 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8888 -0.6322 -0.7812 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4602 -0.6152 1.2514 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 1.7234 0.5931 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 0.8915 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3448 0.7127 -1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 -0.3451 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6531 2.1187 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5479 0.1054 -0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4820 2.4394 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5486 -2.5237 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8725 -1.8616 1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 1.9291 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8829 2.2335 0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6246 3.2539 1.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7401 3.0481 2.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9488 -3.7932 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5849 -2.4949 2.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5135 3.5584 2.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7235 -0.0163 -1.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6747 -4.3977 1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9878 -3.7587 2.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4704 0.8964 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8990 0.4930 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2535 -0.7031 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8853 1.3108 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5805 -0.2634 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5942 -1.0813 -1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2260 0.9328 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1803 -1.8673 -1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0676 0.0986 -2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6392 1.6829 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1387 2.9915 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -0.8974 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8440 0.7426 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1721 1.3204 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 3.6581 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5970 3.2939 2.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7013 -4.2980 -0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 -2.0045 3.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 4.1925 3.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8686 1.9664 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2105 -5.3802 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 -4.2442 3.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4994 -1.3567 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6617 2.2681 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7992 -2.0231 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9911 1.5777 0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5911 -0.5707 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8952 -1.8413 -2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7353 -2.7167 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2663 -2.0027 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 23 1 0 0 0 0 2 52 1 0 0 0 0 3 23 2 0 0 0 0 4 26 2 0 0 0 0 5 30 1 0 0 0 0 5 33 1 0 0 0 0 6 10 2 0 0 0 0 6 15 1 0 0 0 0 7 17 1 0 0 0 0 7 26 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 23 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 18 22 2 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 24 1 0 0 0 0 20 42 1 0 0 0 0 21 25 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 28 48 1 0 0 0 0 29 32 2 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > 44825345 > 1 > 1 21 31 12 32 46 81 60 30 96 73 56 16 82 47 34 90 43 13 67 88 51 50 97 66 59 22 58 63 72 17 70 69 93 71 85 49 23 42 9 24 80 33 91 79 76 87 44 20 75 18 40 3 15 4 65 8 84 5 7 86 78 64 53 61 68 54 55 19 2 98 27 14 41 62 37 94 95 11 99 29 28 92 10 77 83 89 25 74 39 38 26 52 48 57 35 45 36 6 > 48 1 -0.08 10 0.33 11 -0.18 12 0.06 13 0.03 14 0.04 15 0.23 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.66 24 -0.15 25 -0.15 26 0.54 27 0.09 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 -0.15 32 -0.15 33 0.28 36 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.5 6 -0.57 7 -0.55 8 -0.09 9 0.14 > 9 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 2 3 23 anion 5 1 6 10 14 15 rings 6 13 16 17 18 19 22 rings 6 14 15 20 21 24 25 rings 6 27 28 29 30 31 32 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 02ABFB0100000001 > 103.8071 > 55.952 > 10032420 55 18409161082819645904 10864689 126 18340483460988383975 11014199 57 17763454020344170907 11421498 54 18269553849662664440 11991303 11 17387151912926192618 12788726 201 18129103312415316417 13533116 47 18339347653155842063 13631057 29 18272375222291096444 13911987 19 17677639530625573956 14068700 675 18272093777564007124 14114211 68 18113344106416745998 14931854 50 18409732837397443655 15351339 4 18337953398290018314 15439362 3 18044945824826916292 15776043 110 18129116563254374113 17138139 8 18412261753154716742 18681886 176 17632290194505808695 19026451 147 18264758887991660107 19315092 285 17897151434446356579 19319366 153 18335132094424131206 20465049 17 18341895229032273783 20775530 9 17905587935763772459 21133410 52 17899402109591404730 21344244 181 18272660060580472350 25223398 141 17315093265866630706 404807 78 17532382052942347859 4258327 124 17532676705316364972 4409770 3 18118151232152791994 484989 97 18191034597476686843 57527295 17 18335983065606946921 57527452 28 18261118469474099494 > 649.53 16.9 4.78 2.37 19.54 2.45 0.8 3.66 -16.01 -1.82 4.7 -2.7 0.55 -2.01 > 1401.913 > 357.1 > 2 5 10 $$$$