@MOLECULE 76962704 46 48 1 SMALL USER_CHARGES @ATOM 1 S1 0.1640 -0.4148 -0.0529 S.3 1 noname 0.0000 2 O1 -0.3180 -2.2647 5.6051 O.3 1 noname 0.0000 3 O2 4.1856 -0.0878 0.8990 O.3 1 noname 0.0000 4 N1 2.1799 -2.1260 4.0993 N.3 1 noname 0.0000 5 C1 2.4633 -1.1126 3.0879 C.3 1 noname 0.0000 6 C2 1.9397 -1.1374 5.1693 C.3 1 noname 0.0000 7 C3 1.1456 -3.1675 3.7522 C.3 1 noname 0.0000 8 C4 2.8894 -1.7188 1.7748 C.3 1 noname 0.0000 9 C5 3.4310 -2.8262 4.3852 C.3 1 noname 0.0000 10 C6 0.1843 -3.4466 4.9374 C.3 1 noname 0.0000 11 C7 0.4597 -1.0387 5.6226 C.3 1 noname 0.0000 12 C8 3.0132 -0.8266 0.5381 C.3 1 noname 0.0000 13 C9 3.2835 -1.6372 -0.7147 C.2 1 noname 0.0000 14 C10 1.8034 0.0545 0.3804 C.2 1 noname 0.0000 15 C11 3.6101 -0.8795 -1.8986 C.2 1 noname 0.0000 16 C12 3.2411 -3.0916 -0.8083 C.2 1 noname 0.0000 17 C13 1.7048 1.4480 0.5193 C.2 1 noname 0.0000 18 C14 0.4405 2.0255 0.2821 C.2 1 noname 0.0000 19 C15 3.8779 -1.5303 -3.1387 C.2 1 noname 0.0000 20 C16 3.5153 -3.7604 -2.0389 C.2 1 noname 0.0000 21 C17 -0.6105 1.1653 -0.0672 C.2 1 noname 0.0000 22 C18 3.8245 -2.9581 -3.1803 C.2 1 noname 0.0000 23 H1 1.5778 -0.4961 2.9331 H 1 noname 0.0000 24 H2 3.2395 -0.4341 3.4418 H 1 noname 0.0000 25 H3 2.2858 -0.1568 4.8424 H 1 noname 0.0000 26 H4 2.4991 -1.4882 6.0366 H 1 noname 0.0000 27 H5 0.5702 -2.8345 2.8884 H 1 noname 0.0000 28 H6 1.6285 -4.0899 3.4294 H 1 noname 0.0000 29 H7 2.2516 -2.5723 1.5447 H 1 noname 0.0000 30 H8 3.8585 -2.1917 1.9336 H 1 noname 0.0000 31 H9 3.2541 -3.5929 5.1396 H 1 noname 0.0000 32 H10 3.8028 -3.2930 3.4731 H 1 noname 0.0000 33 H11 4.1689 -2.1149 4.7562 H 1 noname 0.0000 34 H12 -0.6534 -4.0519 4.5910 H 1 noname 0.0000 35 H13 0.7756 -3.9806 5.6813 H 1 noname 0.0000 36 H14 -0.0505 -0.2763 5.0340 H 1 noname 0.0000 37 H15 0.4351 -0.6293 6.6325 H 1 noname 0.0000 38 H16 4.4035 0.5479 0.1857 H 1 noname 0.0000 39 H17 3.6499 0.1384 -1.8475 H 1 noname 0.0000 40 H18 3.0115 -3.6407 0.0201 H 1 noname 0.0000 41 H19 2.5106 2.0165 0.7799 H 1 noname 0.0000 42 H20 0.2957 3.0321 0.3616 H 1 noname 0.0000 43 H21 4.1018 -0.9907 -3.9748 H 1 noname 0.0000 44 H22 3.4913 -4.7781 -2.1017 H 1 noname 0.0000 45 H23 -1.5813 1.3975 -0.2771 H 1 noname 0.0000 46 H24 4.0161 -3.4262 -4.0661 H 1 noname 0.0000 @BOND 1 1 14 1 2 1 21 1 3 2 10 1 4 2 11 1 5 12 3 1 6 3 38 1 7 4 5 1 8 4 6 1 9 4 7 1 10 4 9 1 11 5 8 1 12 5 23 1 13 5 24 1 14 6 11 1 15 6 25 1 16 6 26 1 17 7 10 1 18 7 27 1 19 7 28 1 20 8 12 1 21 8 29 1 22 8 30 1 23 9 31 1 24 9 32 1 25 9 33 1 26 10 34 1 27 10 35 1 28 11 36 1 29 11 37 1 30 12 13 1 31 12 14 1 32 13 15 2 33 13 16 1 34 14 17 2 35 15 19 1 36 15 39 1 37 16 20 2 38 16 40 1 39 17 18 1 40 17 41 1 41 18 21 2 42 18 42 1 43 19 22 2 44 19 43 1 45 20 22 1 46 20 44 1 47 21 45 1 48 22 46 1 @SUBSTRUCTURE 1 noname 1