6370024 -OEChem-05231323023D 74 79 0 0 0 0 0 0 0999 V2000 -5.1990 -2.7316 0.9629 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.1577 1.4154 -0.7706 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8660 1.4743 -0.7630 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4758 -2.8089 1.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3908 -0.0986 0.0672 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3495 -1.0191 -0.1327 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5063 -0.8647 0.2188 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8455 1.3542 -0.6562 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8564 1.1829 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0769 -0.5053 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4611 -0.2841 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2141 1.0946 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0280 2.3501 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7379 -0.9114 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4465 -1.2052 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3821 -0.2154 1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 -1.3257 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1215 -1.6154 -0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0568 -0.6257 1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0012 2.6404 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2552 3.1863 1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1567 -1.2031 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9695 -0.4689 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8328 -1.1828 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8989 -0.3240 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8143 -2.1069 -1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5162 -0.7830 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0289 -1.7585 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2017 3.7667 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4556 4.3124 1.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8823 -2.4501 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4289 4.6026 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1364 -0.9318 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0518 -2.7146 -1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0571 -1.0330 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1921 -0.1189 1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1610 -1.0388 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9187 0.8644 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4075 -1.6742 0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2128 -2.1270 -0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5129 0.2890 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4818 -0.6307 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1577 0.0332 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1804 2.7397 -1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 0.2837 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6191 3.1678 -1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9145 1.9179 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9711 -1.4354 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8579 0.3151 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6431 -2.1594 -1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5294 -0.3958 2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8139 2.0105 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0488 2.9742 2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8710 0.6014 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9283 -2.5845 -1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0631 -2.7589 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4036 3.9939 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 4.9629 2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5805 -3.2178 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 5.4796 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3275 0.0610 -0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0403 -0.4758 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1121 -3.6444 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7038 0.0900 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6482 -1.5538 -1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1763 -2.6003 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0389 0.8070 1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9836 -0.8287 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1857 0.3518 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6569 2.7458 -2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6799 3.4259 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6736 4.1777 -1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1601 3.1477 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1376 2.4789 -2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 31 1 0 0 0 0 2 38 1 0 0 0 0 2 44 1 0 0 0 0 3 38 2 0 0 0 0 4 39 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 24 1 0 0 0 0 7 39 1 0 0 0 0 7 61 1 0 0 0 0 8 45 3 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 47 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 25 2 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 15 48 1 0 0 0 0 16 19 2 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 29 1 0 0 0 0 20 52 1 0 0 0 0 21 30 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 22 31 2 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 25 33 1 0 0 0 0 25 54 1 0 0 0 0 26 34 2 0 0 0 0 26 55 1 0 0 0 0 27 36 2 0 0 0 0 27 37 1 0 0 0 0 28 35 2 0 0 0 0 28 56 1 0 0 0 0 29 32 2 0 0 0 0 29 57 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 40 2 0 0 0 0 33 62 1 0 0 0 0 34 40 1 0 0 0 0 34 63 1 0 0 0 0 35 39 1 0 0 0 0 35 45 1 0 0 0 0 36 41 1 0 0 0 0 36 64 1 0 0 0 0 37 42 2 0 0 0 0 37 65 1 0 0 0 0 40 66 1 0 0 0 0 41 43 2 0 0 0 0 41 67 1 0 0 0 0 42 43 1 0 0 0 0 42 68 1 0 0 0 0 43 69 1 0 0 0 0 44 46 1 0 0 0 0 44 70 1 0 0 0 0 44 71 1 0 0 0 0 46 72 1 0 0 0 0 46 73 1 0 0 0 0 46 74 1 0 0 0 0 M END > 6370024 > 1.2 > 1 19 18 8 7 5 11 13 20 4 17 6 12 21 3 2 15 14 9 16 10 > 68 1 -0.08 10 -0.02 11 0.23 12 -0.15 13 0.05 14 0.05 15 -0.15 16 -0.15 17 0.03 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.05 23 -0.09 24 0.1 25 -0.15 26 -0.15 27 0.05 28 -0.18 29 -0.15 3 -0.57 30 -0.15 31 -0.11 32 -0.15 33 -0.15 34 -0.15 35 0.08 36 -0.15 37 -0.15 38 0.81 39 0.62 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 0.28 45 0.49 47 0.15 48 0.15 49 0.15 5 0.59 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.71 60 0.15 61 0.37 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.49 8 -0.56 9 -0.2 > 11 > 11 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 5 1 22 23 24 31 rings 5 5 6 9 11 12 rings 6 10 15 16 17 18 19 rings 6 13 20 21 29 30 32 rings 6 14 25 26 33 34 40 rings 6 27 36 37 41 42 43 rings > 46 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 006132E800000001 > 148.4118 > 55.826 > 10580692 12 18335702715189110666 12013929 2 18334296456949594538 12664476 115 18410291419253060293 12741549 16 17775004571109987528 13811026 1 18411139138428376580 150020 25 18408319990899757933 15247644 1 16056883528738513062 15289351 153 18411978048668324361 15347591 1 18126004017091882170 15392192 104 14707207729792045203 15840311 113 18338515352043154861 16728433 110 17418088833221393106 17686467 74 18188488091199950131 21792961 116 18202004308964888347 24893992 56 18114180856640597250 249057 3 18341615949786463118 3092352 35 17846778521323937759 335507 130 18059853965843252397 4625314 4 18341051929705852563 59521099 67 17917711336325677328 > 912.98 45.03 4.23 1.28 17.14 5.34 -0.04 -12.89 11.66 -4.98 -0.42 0.64 0.26 5.56 > 2014.784 > 490.3 > 2 5 10 $$$$