69770226 -OEChem-05042408383D 74 78 0 0 0 0 0 0 0999 V2000 -8.0287 1.2271 -0.1584 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 -3.0864 0.8695 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4815 0.0662 0.0942 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 -2.9059 1.0276 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6227 -5.0351 2.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 1.0552 -0.5323 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6523 3.3671 -0.7156 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 2.1460 -2.6808 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9833 -2.0873 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 -2.0954 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 -1.2670 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0899 -1.0804 -1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1806 -1.8186 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9532 1.0406 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1366 0.1416 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1648 -0.4023 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 -1.3358 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8620 -0.0722 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2431 -4.1101 1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4767 1.0207 1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6500 0.1688 -1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1302 -3.0854 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0445 -0.1113 -1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -4.1113 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5893 0.9305 -1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8618 -1.6864 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1546 0.4151 0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5485 -2.1531 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -0.0518 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 -0.2274 -2.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3977 1.9251 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3902 2.1283 -1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0110 0.9461 -3.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 3.5034 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 4.9460 1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3759 5.1321 2.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7713 6.5635 2.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8007 -1.6138 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 -0.5796 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5621 0.8146 2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6160 2.0431 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8059 1.0598 -1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8742 -0.7047 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1763 0.4651 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5947 -0.5825 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8487 0.0727 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8366 1.8244 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1379 0.3429 -2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0229 -0.7844 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 -3.1540 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2281 -4.8688 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6371 -2.3426 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3523 1.4241 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2620 0.4010 -1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8632 1.4759 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3315 -3.1566 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 0.5989 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6896 -1.1700 -3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1561 1.4143 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9079 2.6331 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7501 2.4954 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1601 -5.7844 2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6261 -4.9711 2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 3.2016 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6215 2.8494 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 0.9541 -4.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3374 5.6074 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0476 5.2596 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 4.1754 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 4.8715 3.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 4.4543 2.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9895 7.2661 2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 6.6757 3.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7006 6.8405 2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 13 2 0 0 0 0 5 19 1 0 0 0 0 5 62 1 0 0 0 0 5 63 1 0 0 0 0 6 23 2 0 0 0 0 6 32 1 0 0 0 0 7 32 1 0 0 0 0 7 34 1 0 0 0 0 7 69 1 0 0 0 0 8 32 2 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 10 22 2 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 18 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 21 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 26 2 0 0 0 0 16 27 1 0 0 0 0 17 28 2 0 0 0 0 17 29 1 0 0 0 0 18 25 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 24 2 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 23 30 1 0 0 0 0 24 51 1 0 0 0 0 25 31 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 33 2 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 M END > 69770226 > 1.2 > 1 24 28 15 18 29 31 23 13 19 7 30 22 27 11 25 17 5 10 4 8 20 12 21 3 9 16 14 2 26 6 > 42 1 -0.56 10 -0.09 11 -0.05 12 0.14 13 0.23 14 0.37 15 0.37 16 0.1 17 0.05 19 0.07 2 0.6 20 0.28 21 0.28 22 -0.15 23 0.36 24 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 -0.15 32 0.72 33 0.16 34 0.37 4 -0.71 5 -0.9 50 0.15 51 0.15 52 0.15 53 0.15 56 0.15 57 0.15 58 0.15 6 -0.62 62 0.4 63 0.4 66 0.15 69 0.4 7 -0.87 8 -0.62 9 -0.2 > 11.2 > 15 1 1 acceptor 1 3 cation 1 31 hydrophobe 1 37 hydrophobe 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 1 7 donor 4 6 7 8 32 cation 5 2 4 9 11 13 rings 6 1 3 14 15 20 21 rings 6 16 17 26 27 28 29 rings 6 2 9 10 19 22 24 rings 6 6 8 23 30 32 33 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 18 > 04289BF200000001 > 104.6143 > 76.232 > 10006869 2 18410571752633919670 10439779 11 18341333305972129793 10673678 19 15794306957738780382 10675989 125 18262247698128789444 11059845 2 17617357920485201464 11331351 85 18053099523884894183 11582403 64 17197705109897601828 11607047 74 18271793679808898403 12166972 35 18263643975095962947 13835254 42 17981602663486187842 14170010 4 17967822617610260351 14415360 78 18120924264786871692 15326921 28 16905511063053425584 15351339 4 18337959991824427464 15444296 8 13660524306951627439 17980427 26 18126263462816620772 19304152 47 16328778787339278920 20642791 178 17533516761673730982 21033648 29 18117553161518840724 21298829 104 18334581247846286325 21344244 78 17973989679546760938 376196 1 17770789205846722909 4144715 1 17459767930264241483 57527306 92 17775284968071018088 6371380 46 18124311864623372336 9981440 41 17833262400132769379 > 720.71 15.12 7.26 2.32 34.23 8.31 0.66 5.21 0.78 -13.12 -8.44 -1.76 1.81 0.13 > 1546.021 > 397.1 > 2 5 10 $$$$