@MOLECULE 71314089 57 59 1 SMALL USER_CHARGES @ATOM 1 S1 3.1506 -0.7756 3.7154 S 1 noname 0.0000 2 S2 -2.2544 6.1821 -2.3980 S 1 noname 0.0000 3 O1 3.4928 -1.9758 2.7302 O.2 1 noname 0.0000 4 O2 4.2541 -0.6964 4.8575 O.2 1 noname 0.0000 5 O3 -2.3702 5.4837 -3.8216 O.2 1 noname 0.0000 6 O4 -1.7694 7.6850 -2.5828 O.2 1 noname 0.0000 7 N1 2.7506 3.1315 3.0125 N.3 1 noname 0.0000 8 N2 1.5964 -1.0419 4.4318 N.3 1 noname 0.0000 9 N3 6.1897 7.6568 0.0874 N.2 1 noname 0.0000 10 N4 -3.8017 6.1665 -1.6197 N.3 1 noname 0.0000 11 C1 1.6935 3.6546 2.3896 C.2 1 noname 0.0000 12 C2 2.1041 4.8518 1.7565 C.2 1 noname 0.0000 13 C3 3.4777 5.0621 2.0127 C.2 1 noname 0.0000 14 C4 2.7673 1.9206 3.7348 C.3 1 noname 0.0000 15 C5 3.8021 3.9595 2.8332 C.2 1 noname 0.0000 16 C6 -0.1410 5.1008 0.8666 C.2 1 noname 0.0000 17 C7 1.1908 5.5974 0.9636 C.2 1 noname 0.0000 18 C8 3.1294 0.7701 2.7934 C.3 1 noname 0.0000 19 C9 0.3526 3.1589 2.3247 C.2 1 noname 0.0000 20 C10 -1.1061 5.8262 0.0457 C.3 1 noname 0.0000 21 C11 -0.5646 3.9159 1.5461 C.2 1 noname 0.0000 22 C12 4.4065 6.0452 1.4566 C.2 1 noname 0.0000 23 C13 -1.0646 5.2878 -1.3858 C.3 1 noname 0.0000 24 C14 5.7907 6.1290 1.8900 C.2 1 noname 0.0000 25 C15 3.9605 6.8722 0.3500 C.2 1 noname 0.0000 26 C16 6.6914 6.9766 1.1816 C.2 1 noname 0.0000 27 C17 4.8809 7.6683 -0.3672 C.2 1 noname 0.0000 28 C18 1.6328 -2.2629 5.2352 C.3 1 noname 0.0000 29 C19 7.0914 8.4065 -0.6306 C.3 1 noname 0.0000 30 C20 -4.7656 6.9019 -2.4366 C.3 1 noname 0.0000 31 H1 1.7824 1.7411 4.1658 H 1 noname 0.0000 32 H2 3.5071 1.9837 4.5327 H 1 noname 0.0000 33 H3 4.7236 3.8064 3.2429 H 1 noname 0.0000 34 H4 1.4763 6.4515 0.4845 H 1 noname 0.0000 35 H5 2.3895 0.7071 1.9954 H 1 noname 0.0000 36 H6 4.1143 0.9497 2.3623 H 1 noname 0.0000 37 H7 0.0701 2.3079 2.8110 H 1 noname 0.0000 38 H8 -2.1067 5.6906 0.4560 H 1 noname 0.0000 39 H9 -0.8555 6.8870 0.0423 H 1 noname 0.0000 40 H10 -1.5351 3.6109 1.4713 H 1 noname 0.0000 41 H11 -1.3152 4.2270 -1.3824 H 1 noname 0.0000 42 H12 -0.0639 5.4234 -1.7962 H 1 noname 0.0000 43 H13 6.1046 5.6035 2.6681 H 1 noname 0.0000 44 H14 3.0036 6.8782 0.0960 H 1 noname 0.0000 45 H15 0.8941 -1.1393 3.6957 H 1 noname 0.0000 46 H16 7.6361 7.0742 1.4611 H 1 noname 0.0000 47 H17 4.6057 8.2054 -1.1521 H 1 noname 0.0000 48 H18 -4.1168 5.2007 -1.5075 H 1 noname 0.0000 49 H19 0.6547 -2.4305 5.6860 H 1 noname 0.0000 50 H20 1.8891 -3.1094 4.5981 H 1 noname 0.0000 51 H21 2.3818 -2.1591 6.0202 H 1 noname 0.0000 52 H22 6.7815 9.4515 -0.6244 H 1 noname 0.0000 53 H23 7.1282 8.0445 -1.6581 H 1 noname 0.0000 54 H24 8.0792 8.3178 -0.1785 H 1 noname 0.0000 55 H25 -5.7393 6.8920 -1.9468 H 1 noname 0.0000 56 H26 -4.8467 6.4301 -3.4159 H 1 noname 0.0000 57 H27 -4.4295 7.9319 -2.5562 H 1 noname 0.0000 @BOND 1 1 3 2 2 1 4 2 3 1 8 1 4 1 18 1 5 2 5 2 6 2 6 2 7 2 10 1 8 2 23 1 9 7 11 1 10 7 14 1 11 7 15 1 12 8 28 1 13 8 45 1 14 9 26 2 15 9 27 1 16 9 29 1 17 10 30 1 18 10 48 1 19 11 12 2 20 11 19 1 21 12 13 1 22 12 17 1 23 13 15 2 24 13 22 1 25 14 18 1 26 14 31 1 27 14 32 1 28 15 33 1 29 16 17 2 30 16 20 1 31 16 21 1 32 17 34 1 33 18 35 1 34 18 36 1 35 19 21 2 36 19 37 1 37 20 23 1 38 20 38 1 39 20 39 1 40 21 40 1 41 22 24 2 42 22 25 1 43 23 41 1 44 23 42 1 45 24 26 1 46 24 43 1 47 25 27 2 48 25 44 1 49 26 46 1 50 27 47 1 51 28 49 1 52 28 50 1 53 28 51 1 54 29 52 1 55 29 53 1 56 29 54 1 57 30 55 1 58 30 56 1 59 30 57 1 @SUBSTRUCTURE 1 noname 1