@MOLECULE 71587048 44 46 1 SMALL USER_CHARGES @ATOM 1 S1 2.5622 -0.3010 0.9489 S.3 1 noname 0.0000 2 O1 -1.6323 1.3945 1.3918 O.2 1 noname 0.0000 3 O2 -2.1566 -1.8132 1.9645 O.3 1 noname 0.0000 4 O3 -0.6254 -3.3890 1.9206 O.2 1 noname 0.0000 5 O4 2.5907 2.8983 -0.7486 O.2 1 noname 0.0000 6 N1 0.1095 -0.1451 0.8983 N.3 1 noname 0.0000 7 N2 1.2413 2.5167 0.9672 N.3 1 noname 0.0000 8 N3 2.5820 4.8913 1.9039 N.2 1 noname 0.0000 9 N4 2.4077 4.9860 3.1225 N.1 1 noname 0.0000 10 N5 2.2438 5.0751 4.2685 N.2 1 noname 0.0000 11 C1 1.1159 0.2673 -0.0175 C.3 1 noname 0.0000 12 C2 1.6932 -1.5838 1.9593 C.3 1 noname 0.0000 13 C3 0.2075 -1.1326 1.9316 C.3 1 noname 0.0000 14 C4 0.4539 1.6729 0.1170 C.3 1 noname 0.0000 15 C5 -0.5943 0.9916 0.8381 C.2 1 noname 0.0000 16 C6 2.2131 -1.5386 3.3976 C.3 1 noname 0.0000 17 C7 1.8257 -2.9470 1.2774 C.3 1 noname 0.0000 18 C8 -0.8549 -2.1585 1.9061 C.2 1 noname 0.0000 19 C9 2.3698 3.1245 0.4523 C.2 1 noname 0.0000 20 C10 3.3438 3.9215 1.2418 C.3 1 noname 0.0000 21 C11 4.5182 4.5566 0.5151 C.2 1 noname 0.0000 22 C12 5.4292 5.3363 1.2921 C.2 1 noname 0.0000 23 C13 4.8602 4.4805 -0.8909 C.2 1 noname 0.0000 24 C14 6.5626 6.0136 0.7528 C.2 1 noname 0.0000 25 C15 5.9789 5.1376 -1.4513 C.2 1 noname 0.0000 26 C16 6.8277 5.9079 -0.6242 C.2 1 noname 0.0000 27 H1 1.0801 -0.1597 -1.0239 H 1 noname 0.0000 28 H2 0.0518 -0.6137 2.8687 H 1 noname 0.0000 29 H3 0.0944 2.1116 -0.8124 H 1 noname 0.0000 30 H4 1.3135 -3.7025 1.8731 H 1 noname 0.0000 31 H5 1.3777 -2.9017 0.2847 H 1 noname 0.0000 32 H6 2.8803 -3.2078 1.1885 H 1 noname 0.0000 33 H7 1.7010 -2.2945 3.9929 H 1 noname 0.0000 34 H8 2.0238 -0.5525 3.8216 H 1 noname 0.0000 35 H9 3.2850 -1.7367 3.4028 H 1 noname 0.0000 36 H10 1.0008 2.5698 1.9070 H 1 noname 0.0000 37 H11 3.7429 3.2109 1.9695 H 1 noname 0.0000 38 H12 5.2847 5.4440 2.2856 H 1 noname 0.0000 39 H13 4.3354 3.9636 -1.5842 H 1 noname 0.0000 40 H14 7.1714 6.5660 1.3565 H 1 noname 0.0000 41 H15 6.1732 5.0563 -2.4493 H 1 noname 0.0000 42 H16 7.6330 6.3875 -1.0264 H 1 noname 0.0000 43 H17 -2.8385 -2.4070 1.5866 H 1 noname 0.0000 44 H18 2.8800 4.7293 4.8600 H 1 noname 0.0000 @BOND 1 1 11 1 2 1 12 1 3 2 15 2 4 3 18 1 5 3 43 1 6 4 18 2 7 5 19 2 8 6 11 1 9 6 13 1 10 6 15 1 11 14 7 1 12 7 19 1 13 7 36 1 14 8 9 2 15 20 8 1 16 9 10 2 17 10 44 1 18 11 14 1 19 11 27 1 20 12 13 1 21 12 16 1 22 12 17 1 23 13 18 1 24 13 28 1 25 14 15 1 26 14 29 1 27 16 33 1 28 16 34 1 29 16 35 1 30 17 30 1 31 17 31 1 32 17 32 1 33 19 20 1 34 20 21 1 35 20 37 1 36 21 22 2 37 21 23 1 38 22 24 1 39 22 38 1 40 23 25 2 41 23 39 1 42 24 26 2 43 24 40 1 44 25 26 1 45 25 41 1 46 26 42 1 @SUBSTRUCTURE 1 noname 1