@MOLECULE 76963417 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 0.8806 -3.2027 -3.4975 S.3 1 noname 0.0000 2 S2 0.2896 -4.5395 0.8280 S.3 1 noname 0.0000 3 O1 6.1312 -2.4432 -0.3176 O.3 1 noname 0.0000 4 N1 4.0110 -0.0858 -1.9232 N.3 1 noname 0.0000 5 C1 5.2969 -0.3205 -1.2010 C.3 1 noname 0.0000 6 C2 3.3005 -1.3675 -2.1899 C.3 1 noname 0.0000 7 C3 5.2287 -1.3723 -0.0411 C.3 1 noname 0.0000 8 C4 3.8425 -2.0349 0.1479 C.3 1 noname 0.0000 9 C5 2.8599 -2.0383 -0.9599 C.2 1 noname 0.0000 10 C6 4.2801 0.5948 -3.1889 C.3 1 noname 0.0000 11 C7 3.1572 0.7048 -1.0382 C.3 1 noname 0.0000 12 C8 1.6147 -2.5875 -0.8072 C.2 1 noname 0.0000 13 C9 1.1406 -3.0371 0.4414 C.2 1 noname 0.0000 14 C10 0.6559 -2.7291 -1.8276 C.2 1 noname 0.0000 15 C11 7.4530 -1.9342 -0.4186 C.3 1 noname 0.0000 16 C12 -0.7388 -2.5894 -1.7549 C.2 1 noname 0.0000 17 C13 0.8488 -2.2273 1.5548 C.2 1 noname 0.0000 18 C14 -1.5089 -2.8132 -2.9071 C.2 1 noname 0.0000 19 C15 -0.0695 -2.7400 2.4913 C.2 1 noname 0.0000 20 C16 -0.7912 -3.1543 -4.0534 C.2 1 noname 0.0000 21 C17 -0.6233 -4.0011 2.2260 C.2 1 noname 0.0000 22 H1 5.6730 0.6257 -0.8119 H 1 noname 0.0000 23 H2 5.9816 -0.7365 -1.9400 H 1 noname 0.0000 24 H3 2.4383 -1.1787 -2.8296 H 1 noname 0.0000 25 H4 4.0285 -1.9879 -2.7126 H 1 noname 0.0000 26 H5 5.4891 -0.9166 0.9217 H 1 noname 0.0000 27 H6 3.3721 -1.6426 1.0496 H 1 noname 0.0000 28 H7 3.9922 -3.0715 0.4501 H 1 noname 0.0000 29 H8 3.3416 0.7660 -3.7160 H 1 noname 0.0000 30 H9 4.7656 1.5505 -2.9914 H 1 noname 0.0000 31 H10 2.2042 0.8986 -1.5305 H 1 noname 0.0000 32 H11 2.9831 0.1539 -0.1138 H 1 noname 0.0000 33 H12 3.6476 1.6512 -0.8103 H 1 noname 0.0000 34 H13 4.9338 -0.0248 -3.8028 H 1 noname 0.0000 35 H14 8.1421 -2.7519 -0.6297 H 1 noname 0.0000 36 H15 7.4998 -1.2022 -1.2249 H 1 noname 0.0000 37 H16 7.7317 -1.4577 0.5213 H 1 noname 0.0000 38 H17 1.2821 -1.3121 1.6777 H 1 noname 0.0000 39 H18 -1.1869 -2.3287 -0.8764 H 1 noname 0.0000 40 H19 -0.3218 -2.2153 3.3289 H 1 noname 0.0000 41 H20 -2.5256 -2.7318 -2.9061 H 1 noname 0.0000 42 H21 -1.3712 -4.4850 2.7227 H 1 noname 0.0000 43 H22 -1.1492 -3.3334 -4.9916 H 1 noname 0.0000 @BOND 1 1 14 1 2 1 20 1 3 2 13 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 29 1 24 10 30 1 25 10 34 1 26 11 31 1 27 11 32 1 28 11 33 1 29 12 13 1 30 12 14 1 31 13 17 2 32 14 16 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 41 1 42 19 21 2 43 19 40 1 44 20 43 1 45 21 42 1 @SUBSTRUCTURE 1 noname 1