@MOLECULE DB07414 48 51 1 SMALL USER_CHARGES @ATOM 1 S1 1.6961 1.4111 -1.7326 S 1 noname -0.0221 2 O1 2.0194 0.1682 -2.6923 O.2 1 noname -0.1695 3 O2 2.7633 1.5507 -0.5402 O.2 1 noname -0.1695 4 N1 0.1369 1.4232 -1.0725 N.2 1 noname -0.0853 5 C1 1.5161 2.9141 -2.6329 C.2 1 noname 0.0496 6 C2 -0.5014 2.4948 -1.4211 C.2 1 noname 0.0997 7 C3 0.1905 3.3345 -2.3353 C.2 1 noname 0.0497 8 C4 2.4212 3.6148 -3.4778 C.2 1 noname 0.0288 9 C5 -1.6942 2.7978 -0.8314 C.2 1 noname 0.0880 10 C6 -0.3257 4.4952 -3.0001 C.2 1 noname -0.0062 11 C7 1.8769 4.7725 -4.1101 C.2 1 noname -0.0241 12 C8 -1.9520 2.6627 0.5776 C.2 1 noname 0.0511 13 C9 -2.7637 3.3486 -1.4078 C.2 1 noname 0.0259 14 C10 0.5247 5.1986 -3.8963 C.2 1 noname -0.0152 15 O3 -1.4250 1.8697 1.3875 O.2 1 noname -0.2877 16 N2 -2.9816 3.6778 0.8388 N.3 1 noname -0.0529 17 O4 -2.8930 3.5788 -2.7011 O.3 1 noname -0.2830 18 C11 -3.7519 3.6535 -0.4152 C.3 1 noname 0.0671 19 C12 -3.1799 4.4682 1.9894 C.3 1 noname 0.0320 20 C13 -4.3328 5.0432 -0.6838 C.3 1 noname -0.0248 21 C14 -4.0718 3.7708 2.9112 C.2 1 noname -0.0485 22 C15 -4.9788 5.0665 -2.0706 C.3 1 noname -0.0609 23 C16 -3.2130 6.0841 -0.6253 C.3 1 noname -0.0609 24 C17 -5.2786 4.3514 3.2837 C.2 1 noname -0.0530 25 C18 -3.7142 2.5262 3.4163 C.2 1 noname -0.0530 26 C19 -6.1277 3.6874 4.1612 C.2 1 noname -0.0594 27 C20 -4.5634 1.8622 4.2939 C.2 1 noname -0.0594 28 C21 -5.7701 2.4428 4.6664 C.2 1 noname -0.0613 29 H1 3.4507 3.2901 -3.6289 H 1 noname 0.0639 30 H2 -1.3463 4.8367 -2.8272 H 1 noname 0.0630 31 H3 2.5150 5.3506 -4.7785 H 1 noname 0.0623 32 H4 0.1373 6.0706 -4.4232 H 1 noname 0.0622 33 H5 -2.9400 2.7434 -3.1717 H 1 noname 0.2178 34 H6 -4.5453 2.9062 -0.4102 H 1 noname 0.0547 35 H7 -2.2072 4.5472 2.4748 H 1 noname 0.0486 36 H8 -3.6965 5.3677 1.6545 H 1 noname 0.0486 37 H9 -5.0842 5.2750 0.0710 H 1 noname 0.0317 38 H10 -5.1389 4.0445 -2.4141 H 1 noname 0.0234 39 H11 -5.9357 5.5858 -2.0169 H 1 noname 0.0234 40 H12 -4.3222 5.5858 -2.7686 H 1 noname 0.0234 41 H13 -2.9759 6.3046 0.4155 H 1 noname 0.0234 42 H14 -2.3268 5.6929 -1.1249 H 1 noname 0.0234 43 H15 -3.5386 6.9966 -1.1249 H 1 noname 0.0234 44 H16 -5.5590 5.3274 2.8876 H 1 noname 0.0626 45 H17 -2.7679 2.0709 3.1243 H 1 noname 0.0626 46 H18 -7.0740 4.1427 4.4533 H 1 noname 0.0622 47 H19 -4.2830 0.8862 4.6900 H 1 noname 0.0622 48 H20 -6.4360 1.9221 5.3545 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 9 1 9 6 7 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 2 14 10 14 2 15 11 14 1 16 12 15 2 17 12 16 1 18 13 17 1 19 13 18 1 20 16 19 1 21 16 18 1 22 18 20 1 23 19 21 1 24 20 22 1 25 20 23 1 26 21 24 2 27 21 25 1 28 24 26 1 29 25 27 2 30 26 28 2 31 27 28 1 32 8 29 1 33 10 30 1 34 11 31 1 35 14 32 1 36 17 33 1 37 18 34 1 38 19 35 1 39 19 36 1 40 20 37 1 41 22 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 26 46 1 50 27 47 1 51 28 48 1 @SUBSTRUCTURE 1 noname 1