@MOLECULE DB07568 44 47 1 SMALL USER_CHARGES @ATOM 1 S1 0.2252 -2.4907 0.0522 S 1 noname -0.0999 2 O1 -0.5795 -3.1226 1.2854 O.2 1 noname -0.1952 3 O2 1.7626 -2.9514 0.1114 O.2 1 noname -0.1952 4 N1 -0.5518 -3.0407 -1.4225 N.3 1 noname 0.0118 5 C1 0.1629 -0.7481 0.0635 C.2 1 noname 0.0751 6 C2 -0.5197 -4.5128 -1.3845 C.3 1 noname 0.1234 7 C3 -1.0827 -0.0727 0.0301 C.2 1 noname 0.1106 8 C4 1.3818 -0.0198 0.1166 C.2 1 noname 0.0223 9 C5 0.8445 -5.0874 -1.4582 C.2 1 noname -0.0432 10 C6 -1.2226 -5.0552 -2.6008 C.2 1 noname 0.1409 11 N2 -2.2938 -0.6515 -0.0290 N.2 1 noname -0.1048 12 C7 -1.1017 1.3425 0.0732 C.2 1 noname 0.0841 13 C8 1.3522 1.3951 0.1580 C.2 1 noname -0.0196 14 C9 1.2065 -5.9473 -0.3676 C.2 1 noname -0.0496 15 C10 1.8038 -4.7108 -2.4821 C.2 1 noname -0.0496 16 O3 -0.6139 -5.8955 -3.2979 O.2 1 noname -0.2678 17 N3 -2.5235 -4.6803 -3.0091 N.3 1 noname -0.1319 18 S2 -3.4466 0.5929 -0.0293 S.3 1 noname -0.0411 19 N4 -2.3321 1.8724 0.0491 N.2 1 noname -0.1063 20 C11 0.1076 2.0839 0.1392 C.2 1 noname 0.0206 21 C12 2.5488 -6.4046 -0.2704 C.2 1 noname -0.0585 22 C13 3.1409 -5.1870 -2.4066 C.2 1 noname -0.0585 23 C14 -3.0511 -5.1442 -4.1795 C.2 1 noname -0.0022 24 C15 3.4703 -6.0175 -1.2938 C.2 1 noname -0.0611 25 C16 -4.4052 -4.7365 -4.3844 C.2 1 noname -0.0021 26 C17 -2.3313 -5.9715 -5.1354 C.2 1 noname -0.0021 27 C18 -5.0439 -5.1762 -5.5726 C.2 1 noname 0.0043 28 C19 -2.9866 -6.3977 -6.3094 C.2 1 noname 0.0043 29 N5 -4.2864 -5.9625 -6.4249 N.2 1 noname -0.2556 30 H1 -0.9713 -2.5625 -2.2070 H 1 noname 0.1455 31 H2 -0.9735 -4.7687 -0.4271 H 1 noname 0.0627 32 H3 2.3368 -0.5451 0.1256 H 1 noname 0.0640 33 H4 2.2871 1.9537 0.2043 H 1 noname 0.0623 34 H5 0.4709 -6.2495 0.3778 H 1 noname 0.0626 35 H6 1.5181 -4.0661 -3.3133 H 1 noname 0.0626 36 H7 -3.0926 -4.0627 -2.4480 H 1 noname 0.1371 37 H8 0.0807 3.1730 0.1751 H 1 noname 0.0646 38 H9 2.8619 -7.0329 0.5634 H 1 noname 0.0622 39 H10 3.8786 -4.9276 -3.1660 H 1 noname 0.0622 40 H11 4.4954 -6.3808 -1.2205 H 1 noname 0.0622 41 H12 -4.9314 -4.1134 -3.6612 H 1 noname 0.0655 42 H13 -1.2968 -6.2734 -4.9713 H 1 noname 0.0655 43 H14 -6.0741 -4.9205 -5.8203 H 1 noname 0.0839 44 H15 -2.5212 -7.0198 -7.0738 H 1 noname 0.0839 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 5 7 1 7 5 8 2 8 6 9 1 9 6 10 1 10 7 11 2 11 7 12 1 12 8 13 1 13 9 14 2 14 9 15 1 15 10 16 2 16 10 17 1 17 11 18 1 18 12 19 2 19 12 20 1 20 13 20 2 21 14 21 1 22 15 22 2 23 17 23 1 24 18 19 1 25 21 24 2 26 22 24 1 27 23 25 2 28 23 26 1 29 25 27 1 30 26 28 2 31 27 29 2 32 28 29 1 33 4 30 1 34 6 31 1 35 8 32 1 36 13 33 1 37 14 34 1 38 15 35 1 39 17 36 1 40 20 37 1 41 21 38 1 42 22 39 1 43 24 40 1 44 25 41 1 45 26 42 1 46 27 43 1 47 28 44 1 @SUBSTRUCTURE 1 noname 1