@MOLECULE DB07572 43 44 1 SMALL USER_CHARGES @ATOM 1 S1 -0.9814 -1.7057 -0.0233 S 1 noname -0.1207 2 O1 0.0701 -2.6840 0.6925 O.2 1 noname -0.1988 3 O2 -2.2763 -2.5304 -0.4855 O.2 1 noname -0.1988 4 N1 -1.4735 -0.4147 1.0760 N.3 1 noname -0.0014 5 C1 -0.2015 -0.9742 -1.4267 C.2 1 noname 0.0084 6 C2 -1.6571 -0.9932 2.4039 C.3 1 noname 0.0156 7 C3 0.5094 0.2652 -1.2687 C.2 1 noname 0.0101 8 C4 -0.2871 -1.6476 -2.6921 C.2 1 noname 0.0101 9 C5 -2.0677 0.1068 3.3640 C.3 1 noname -0.0149 10 C6 1.1429 0.8518 -2.4033 C.2 1 noname -0.0420 11 C7 0.3440 -1.0680 -3.8317 C.2 1 noname -0.0420 12 C8 -2.2505 -0.4498 4.7681 C.3 1 noname 0.0590 13 C9 1.0455 0.1718 -3.6625 C.2 1 noname -0.0280 14 O3 -2.6446 0.7021 5.4940 O.3 1 noname -0.1882 15 C10 1.6911 0.7699 -4.8275 C.3 1 noname 0.0024 16 C11 -2.8237 0.2274 6.8023 C.2 1 noname 0.1288 17 O4 -2.6360 -0.9729 7.0966 O.2 1 noname -0.2326 18 N2 -3.2349 1.1930 7.7894 N.3 1 noname -0.1108 19 C12 -3.4607 0.9180 9.1219 C.2 1 noname -0.0005 20 C13 -3.8671 2.0073 9.9654 C.2 1 noname 0.0015 21 C14 -3.2909 -0.4243 9.6409 C.2 1 noname 0.0015 22 C15 -4.1009 1.7239 11.3438 C.2 1 noname 0.0052 23 C16 -3.5278 -0.6801 11.0067 C.2 1 noname 0.0052 24 N3 -3.9139 0.4125 11.7512 N.2 1 noname -0.2524 25 H1 -1.6367 0.5746 0.9550 H 1 noname 0.1442 26 H2 -2.4936 -1.6872 2.3216 H 1 noname 0.0443 27 H3 -0.6778 -1.3548 2.7175 H 1 noname 0.0443 28 H4 0.5675 0.7559 -0.2971 H 1 noname 0.0639 29 H5 -0.8262 -2.5902 -2.7867 H 1 noname 0.0639 30 H6 -1.2311 0.8039 3.4119 H 1 noname 0.0304 31 H7 -3.0479 0.4534 3.0364 H 1 noname 0.0304 32 H8 1.6857 1.7925 -2.3108 H 1 noname 0.0625 33 H9 0.2917 -1.5584 -4.8038 H 1 noname 0.0625 34 H10 -3.0930 -1.1413 4.7755 H 1 noname 0.0574 35 H11 -1.2835 -0.7648 5.1603 H 1 noname 0.0574 36 H12 2.0559 -0.0187 -5.4856 H 1 noname 0.0279 37 H13 0.9713 1.3875 -5.3647 H 1 noname 0.0279 38 H14 2.5282 1.3875 -4.5018 H 1 noname 0.0279 39 H15 -3.3788 2.1561 7.5213 H 1 noname 0.1395 40 H16 -3.9940 3.0160 9.5723 H 1 noname 0.0655 41 H17 -2.9824 -1.2489 8.9982 H 1 noname 0.0655 42 H18 -4.4118 2.4834 12.0612 H 1 noname 0.0839 43 H19 -3.4188 -1.6651 11.4606 H 1 noname 0.0839 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 9 12 1 12 10 13 2 13 11 13 1 14 12 14 1 15 13 15 1 16 14 16 1 17 16 17 2 18 16 18 1 19 18 19 1 20 19 20 2 21 19 21 1 22 20 22 1 23 21 23 2 24 22 24 2 25 23 24 1 26 4 25 1 27 6 26 1 28 6 27 1 29 7 28 1 30 8 29 1 31 9 30 1 32 9 31 1 33 10 32 1 34 11 33 1 35 12 34 1 36 12 35 1 37 15 36 1 38 15 37 1 39 15 38 1 40 18 39 1 41 20 40 1 42 21 41 1 43 22 42 1 44 23 43 1 @SUBSTRUCTURE 1 noname 1