101262727 -OEChem-12282220273D 82 86 0 1 0 0 0 0 0999 V2000 3.8033 -1.9906 -1.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 -4.7009 -1.2886 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0551 0.6904 -2.0755 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3191 2.6343 0.1431 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1887 1.0045 2.2197 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1265 -4.0001 0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7592 1.5231 1.7293 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3924 3.3427 -1.7887 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0682 2.2332 -0.6569 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5423 -1.7781 1.4533 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4317 -0.1029 -0.2991 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7707 -0.5411 -0.9359 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6915 -1.3884 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 -2.4036 -0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 -0.1300 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7658 0.9609 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3784 -1.6591 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1018 -3.7141 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 -2.9755 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 -3.9972 -0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 1.0721 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3758 -0.9476 0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5681 3.4358 -1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6881 1.4568 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4679 -0.5630 1.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 4.2864 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4540 -3.2912 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1240 0.6392 1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4668 3.5492 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 -6.0228 -1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3706 -2.3988 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3547 2.8225 1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6853 3.5948 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7581 -2.8354 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8106 3.4108 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4609 2.1416 1.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7916 2.9137 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9295 -1.9288 1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6794 2.1872 1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8822 -1.7393 0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7511 -0.3842 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5296 0.6829 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8519 -0.1989 -1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4089 1.9354 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7313 1.0535 -1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5098 2.1207 -1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 0.2139 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8854 -0.1512 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2340 -0.8330 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -5.0006 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7075 2.3439 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2116 1.6671 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8767 -1.8821 1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 4.0081 -1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 3.1753 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7950 -1.2077 2.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 4.6300 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3977 5.1954 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 -4.3349 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 -6.3857 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1998 -6.6797 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 -6.0870 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1578 -1.3450 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3459 0.3181 2.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5883 2.7791 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 4.1573 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4304 4.3109 -1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7850 3.7459 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9080 2.8840 -1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3602 1.5781 2.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7363 2.9626 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1460 -0.8443 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1283 -1.1861 2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0748 -2.9234 2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7049 -2.5177 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9155 -1.8836 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2321 0.5513 1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2406 -1.0218 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5053 1.0861 2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0174 2.7631 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0267 1.1849 -2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7216 3.2912 -2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 18 1 0 0 0 0 2 30 1 0 0 0 0 3 16 2 0 0 0 0 4 24 1 0 0 0 0 4 35 1 0 0 0 0 5 28 1 0 0 0 0 5 64 1 0 0 0 0 6 34 2 0 0 0 0 7 39 1 0 0 0 0 7 79 1 0 0 0 0 8 46 1 0 0 0 0 8 82 1 0 0 0 0 9 16 1 0 0 0 0 9 23 1 0 0 0 0 9 51 1 0 0 0 0 10 34 1 0 0 0 0 10 38 1 0 0 0 0 10 72 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 47 1 0 0 0 0 12 15 1 0 0 0 0 12 48 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 17 19 2 0 0 0 0 17 49 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 22 25 2 0 0 0 0 22 53 1 0 0 0 0 23 26 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 28 2 0 0 0 0 25 28 1 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 31 2 0 0 0 0 27 59 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 34 1 0 0 0 0 31 63 1 0 0 0 0 32 36 1 0 0 0 0 32 65 1 0 0 0 0 33 37 2 0 0 0 0 33 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 39 2 0 0 0 0 36 70 1 0 0 0 0 37 39 1 0 0 0 0 37 71 1 0 0 0 0 38 40 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 40 41 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 42 77 1 0 0 0 0 43 45 2 0 0 0 0 43 78 1 0 0 0 0 44 46 2 0 0 0 0 44 80 1 0 0 0 0 45 46 1 0 0 0 0 45 81 1 0 0 0 0 M END > 101262727 > 1.4 > 2 27 70 67 55 12 1 60 101 98 89 49 26 43 84 39 92 94 20 90 3 44 99 106 35 104 58 54 16 108 36 9 91 51 76 47 23 10 82 93 22 103 100 18 24 73 105 5 77 95 107 48 83 69 66 52 88 8 68 7 41 37 71 61 25 80 17 86 85 28 45 75 31 30 57 14 102 97 87 96 79 6 64 50 62 53 65 29 19 42 40 21 34 32 46 78 74 56 72 15 33 38 63 11 81 59 4 13 > 66 1 -0.36 10 -0.73 11 0.2 12 0.42 13 -0.14 14 0.08 15 -0.14 16 0.57 17 -0.15 18 0.08 19 0.03 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.3 24 0.08 25 -0.15 26 0.14 27 -0.18 28 0.08 29 -0.14 3 -0.57 30 0.28 31 -0.14 32 -0.15 33 -0.15 34 0.62 35 0.28 36 -0.15 37 -0.15 38 0.3 39 0.08 4 -0.36 40 0.14 41 -0.14 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 0.08 49 0.15 5 -0.53 50 0.15 51 0.37 52 0.15 53 0.15 56 0.15 59 0.15 6 -0.57 63 0.15 64 0.45 65 0.15 66 0.15 7 -0.53 70 0.15 71 0.15 72 0.37 77 0.15 78 0.15 79 0.45 8 -0.53 80 0.15 81 0.15 82 0.45 9 -0.73 > 14.6 > 15 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 5 1 11 12 13 14 rings 6 13 14 17 18 19 20 rings 6 15 21 22 24 25 28 rings 6 29 32 33 36 37 39 rings 6 41 42 43 44 45 46 rings > 46 > 2 > 0 > 1 > 0 > 0 > 1 > 448 > 0609258700000002 > 133.807 > 76.228 > 10653451 467 18411127048227969864 10842051 180 18201995555821629612 10939801 23 18193282017072505072 12202916 173 18186519899463900424 13560911 43 18116441538383451043 13811026 1 18410293596806741146 14017578 113 18335703871585027892 14040221 97 18261398883631077548 15150948 74 18262518097012642965 15274700 208 17059199519094968000 15781502 593 18409157814576498152 19311894 1 16613926592300033295 21133410 38 17986686887410965979 21779490 1 18412269423781698388 463206 1 18122071897354624333 50677037 204 18269565948907485985 9961470 85 18123193398428530784 > 889.74 20.95 7.02 1.72 3.06 4.84 0.3 -9.09 4.17 -1.26 -2.06 0 -0.22 3.01 > 1932.109 > 485.4 > 2 5 10 $$$$