70679367 -OEChem-04232410333D 55 55 0 1 0 0 0 0 0999 V2000 0.3645 1.7917 -0.9377 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9459 0.5637 0.1396 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3650 1.7332 1.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6088 -2.9994 0.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3073 -1.5915 0.9301 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 0.0842 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7169 0.2391 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4352 1.3986 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4880 -1.0605 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9255 1.1805 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9988 -0.8324 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1597 2.4997 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7733 -2.1204 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6557 2.3122 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2751 -1.8902 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7457 0.9945 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8362 1.1967 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9653 0.3851 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7843 -0.0193 -2.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0156 -0.5691 0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1022 0.5957 0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0040 -0.6286 -1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9136 -0.8307 -2.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2321 -0.6647 0.0684 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1676 -1.7679 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8429 -0.6433 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9793 -0.3353 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9432 0.6153 1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0658 1.0007 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7720 2.1163 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6624 1.8324 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2353 -1.4555 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1805 -1.8124 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5868 0.4771 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7104 0.7227 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2556 -0.4556 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2972 -0.0632 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 2.9528 1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5145 3.1946 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5070 -2.5092 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4979 -2.8863 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1561 3.2810 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3224 1.6399 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5803 -1.5293 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5871 -1.1533 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8094 -2.8241 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8378 1.9962 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0626 -0.1818 -2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4414 -1.5022 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3198 -0.3832 2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8603 -1.2832 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9675 -0.8284 -0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9427 -1.6205 -2.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6634 0.5240 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2229 -3.7087 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 24 1 0 0 0 0 2 54 1 0 0 0 0 3 21 2 0 0 0 0 4 25 1 0 0 0 0 4 55 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 M END > 70679367 > 1.4 > 17 107 40 44 29 15 130 4 16 7 85 68 88 5 73 102 24 87 69 117 60 30 26 135 92 114 20 123 113 131 108 96 50 128 71 133 86 42 25 94 80 67 48 106 13 65 95 93 54 74 34 18 76 132 78 137 53 126 32 75 12 84 55 52 19 66 63 120 129 89 125 49 62 90 122 97 31 110 121 91 46 115 22 109 28 57 103 134 59 127 51 38 104 8 9 61 79 111 81 23 10 1 82 58 64 47 112 98 124 83 14 41 3 33 36 11 72 99 37 45 39 136 43 100 27 119 56 2 116 21 77 118 6 105 70 101 35 > 22 1 -0.36 14 0.28 16 0.08 17 -0.15 18 0.09 19 -0.15 2 -0.68 20 0.06 21 0.42 22 -0.15 23 -0.15 24 0.34 25 0.66 3 -0.57 4 -0.65 47 0.15 48 0.15 5 -0.57 51 0.15 53 0.15 54 0.4 55 0.5 > 14 > 9 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 6 16 17 18 19 22 23 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 04367B4700000011 > 39.5657 > 45.74 > 10 15 17703513306489768553 10429389 143 9655577409566771470 11387372 6 18335421313279760479 12539745 222 18201158758790573240 12838862 33 7853571289241033862 13627175 4 18261096467006118354 13673619 4 17967247615847088380 13726171 33 10302722457823396279 14251764 18 17917711356945600204 14931854 50 12396293738944594012 16994733 274 11887690472031193991 1754911 235 12901550135661325034 17899979 19 8430313550237782694 18643901 69 17530964687289155958 195137 95 11671784858516268290 21033648 29 13614245923095903444 21130990 3 18333735744748000906 21267235 1 18410854352971150344 21298829 104 9943531825284784042 21365058 113 17603866736713099092 21403212 168 17489587840254200341 21585481 151 18410011052441729178 23559900 14 12973887069744824269 23569917 315 17970635306500869475 5104073 3 17630915780103572811 5283384 27 9871750200481239592 54039377 194 18408605851728960028 5937810 71 11242235339310157775 6327066 14 8502368941447818904 636775 8 18335141965234364814 6691757 9 15985095314890718445 999808 66 18407761435119789282 > 485.14 32.41 2.53 1.29 68.78 0.14 0.71 31.26 -10.17 0.11 -0.5 -1.51 0.16 0.79 > 961.292 > 288.1 > 2 5 10 $$$$