@MOLECULE 119025856 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 -0.3230 1.9930 1.1676 S.3 1 noname 0.0000 2 S2 3.3586 3.1983 3.4624 S.3 1 noname 0.0000 3 O1 0.7604 -2.7154 -0.7521 O.3 1 noname 0.0000 4 N1 3.1734 -2.3770 2.0192 N.3 1 noname 0.0000 5 C1 2.6193 -3.0044 0.7862 C.3 1 noname 0.0000 6 C2 3.5472 -0.9553 1.8183 C.3 1 noname 0.0000 7 C3 1.8783 -2.0477 -0.2002 C.3 1 noname 0.0000 8 C4 1.4249 -0.7366 0.4971 C.3 1 noname 0.0000 9 C5 2.4568 -0.0697 1.3127 C.2 1 noname 0.0000 10 C6 4.3442 -3.1304 2.4655 C.3 1 noname 0.0000 11 C7 2.1030 -2.3926 3.0150 C.3 1 noname 0.0000 12 C8 2.4269 1.2798 1.5488 C.2 1 noname 0.0000 13 C9 1.4187 2.1660 1.1179 C.2 1 noname 0.0000 14 C10 3.4685 1.9449 2.2160 C.2 1 noname 0.0000 15 C11 1.1972 -3.8714 -1.4514 C.3 1 noname 0.0000 16 C12 1.5650 3.4578 0.5890 C.2 1 noname 0.0000 17 C13 4.7792 2.1117 1.7342 C.2 1 noname 0.0000 18 C14 0.4165 4.1977 0.2681 C.2 1 noname 0.0000 19 C15 5.5074 3.2103 2.2334 C.2 1 noname 0.0000 20 C16 -0.7986 3.5498 0.4935 C.2 1 noname 0.0000 21 C17 4.8579 4.0470 3.1567 C.2 1 noname 0.0000 22 H1 1.9576 -3.8254 1.0621 H 1 noname 0.0000 23 H2 3.4428 -3.4318 0.2140 H 1 noname 0.0000 24 H3 3.9433 -0.5488 2.7488 H 1 noname 0.0000 25 H4 4.3676 -0.8747 1.1052 H 1 noname 0.0000 26 H5 2.5650 -1.7899 -1.0078 H 1 noname 0.0000 27 H6 0.5483 -0.9371 1.1131 H 1 noname 0.0000 28 H7 1.0278 -0.0294 -0.2311 H 1 noname 0.0000 29 H8 2.4612 -1.9415 3.9404 H 1 noname 0.0000 30 H9 4.7494 -2.6715 3.3673 H 1 noname 0.0000 31 H10 4.0542 -4.1590 2.6800 H 1 noname 0.0000 32 H11 1.2504 -1.8259 2.6408 H 1 noname 0.0000 33 H12 1.7995 -3.4219 3.2061 H 1 noname 0.0000 34 H13 5.1017 -3.1223 1.6818 H 1 noname 0.0000 35 H14 0.3356 -4.3860 -1.8768 H 1 noname 0.0000 36 H15 1.7153 -4.5387 -0.7626 H 1 noname 0.0000 37 H16 1.8762 -3.5770 -2.2517 H 1 noname 0.0000 38 H17 5.1840 1.4674 1.0549 H 1 noname 0.0000 39 H18 2.4933 3.8533 0.4398 H 1 noname 0.0000 40 H19 0.4666 5.1458 -0.1050 H 1 noname 0.0000 41 H20 6.4665 3.3905 1.9367 H 1 noname 0.0000 42 H21 5.1806 4.9306 3.5511 H 1 noname 0.0000 43 H22 -1.7405 3.8960 0.3109 H 1 noname 0.0000 @BOND 1 1 13 1 2 1 20 1 3 2 14 1 4 2 21 1 5 7 3 1 6 3 15 1 7 4 5 1 8 4 6 1 9 4 10 1 10 4 11 1 11 5 7 1 12 5 22 1 13 5 23 1 14 6 9 1 15 6 24 1 16 6 25 1 17 7 8 1 18 7 26 1 19 8 9 1 20 8 27 1 21 8 28 1 22 9 12 2 23 10 30 1 24 10 31 1 25 10 34 1 26 11 29 1 27 11 32 1 28 11 33 1 29 12 13 1 30 12 14 1 31 13 16 2 32 14 17 2 33 15 35 1 34 15 36 1 35 15 37 1 36 16 18 1 37 16 39 1 38 17 19 1 39 17 38 1 40 18 20 2 41 18 40 1 42 19 21 2 43 19 41 1 44 20 43 1 45 21 42 1 @SUBSTRUCTURE 1 noname 1