5316080 -OEChem-05092411383D 53 53 0 1 0 0 0 0 0999 V2000 -3.4821 1.3566 0.5125 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3519 -1.4481 -2.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2386 -1.2053 0.1008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8981 -0.0109 0.4058 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4044 0.7558 -0.7866 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9913 -0.9743 1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 0.5674 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9554 -2.3577 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 -3.3576 1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 -2.9169 1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5635 1.6158 -2.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 -2.6580 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 2.7162 -1.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 -2.1625 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4815 3.0476 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9237 2.5525 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2858 -1.9983 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3218 2.8685 1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7396 2.3825 1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7062 -1.5038 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1563 2.7304 2.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9508 -0.2384 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1282 1.0404 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 -0.5603 1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3640 -1.0841 2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 0.4772 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9855 -0.3911 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9777 -2.7555 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 -2.2850 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 -3.5119 2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1251 -4.3263 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5514 -2.0272 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0801 -3.7043 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8068 1.4562 -3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4278 -1.9114 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1171 -3.5837 -0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 3.4087 -2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -1.2050 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0995 -2.8683 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2049 2.6605 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 4.1387 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6509 3.0088 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 1.4679 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3217 -2.9634 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 -1.2787 -1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2591 3.9507 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6129 2.3928 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7977 1.2965 1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4478 2.8370 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1415 3.8134 3.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4857 2.2661 3.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1718 2.3721 3.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2772 -1.1376 -2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 20 1 0 0 0 0 2 53 1 0 0 0 0 3 20 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 M END > 5316080 > 1.4 > 1 14 24 35 53 76 67 27 34 4 2 77 40 28 9 36 45 70 13 68 22 64 18 26 29 25 16 51 52 17 10 72 38 54 20 6 5 7 31 42 78 75 23 15 39 44 73 30 43 21 60 3 47 12 19 37 56 8 11 49 41 59 46 32 50 61 71 74 57 48 66 69 65 58 33 63 55 62 > 17 1 -0.3 11 -0.29 13 -0.29 15 0.14 17 0.06 2 -0.65 20 0.66 22 0.1 23 0.1 3 -0.57 34 0.15 37 0.15 4 -0.05 5 -0.05 53 0.5 6 0.09 7 0.23 > 14.6 > 6 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 3 2 3 20 anion 5 13 15 16 18 19 hydrophobe > 21 > 2 > 0 > 1 > 0 > 0 > 1 > 1 > 00511DF000000001 > 10.3461 > 30.505 > 12100795 323 17979624960048346744 12788726 201 16689343219977600516 13402501 40 18411415137907340920 13615921 28 17703249358942037144 14123250 116 17331686738881010436 14932702 115 18192458357918905332 17974551 9 17989219130877091081 20531524 4 18336812118521695288 21141583 151 18196094330859905662 238918 7 18126551552264552272 3524813 1 18334018250579788855 5283178 26 18339653256346335019 > 414.56 7.24 5.35 2.35 2.39 0.44 -0.21 1.48 -1.29 1.64 -0.45 2 -1.28 4.59 > 782.365 > 256.4 > 2 5 10 $$$$