@MOLECULE DB02827 45 48 1 SMALL USER_CHARGES @ATOM 1 S1 1.7665 4.6453 -2.8181 S 1 noname -0.0125 2 O1 1.0888 5.5079 -3.9878 O.2 1 noname -0.1675 3 O2 1.4885 5.2297 -1.3534 O.2 1 noname -0.1675 4 N1 1.2546 3.0404 -2.9308 N.2 1 noname -0.0660 5 C1 3.4755 4.3327 -3.0894 C.2 1 noname 0.0578 6 C2 2.2755 2.3017 -3.1933 C.2 1 noname 0.0779 7 C3 3.5366 2.9235 -3.2570 C.2 1 noname 0.0606 8 C4 4.6143 5.1824 -3.1055 C.2 1 noname 0.0326 9 O3 2.0977 0.9895 -3.3471 O.3 1 noname -0.2353 10 C5 4.8012 2.2859 -3.4479 C.2 1 noname 0.0029 11 C6 5.8672 4.5266 -3.2978 C.2 1 noname -0.0210 12 C7 2.0129 0.6806 -4.7411 C.3 1 noname 0.0864 13 C8 5.9668 3.1080 -3.4648 C.2 1 noname -0.0112 14 C9 1.6027 -0.7898 -4.8916 C.3 1 noname 0.1160 15 O4 2.7910 -1.5727 -4.5832 O.3 1 noname -0.3697 16 C10 1.1660 -1.1219 -6.2728 C.2 1 noname 0.0345 17 C11 2.5898 -3.0092 -4.6608 C.3 1 noname 0.0518 18 S2 0.5562 -0.1603 -7.6129 S.3 1 noname -0.1648 19 C12 1.4553 -2.3899 -6.8467 C.2 1 noname 0.0327 20 C13 2.0733 -3.5016 -6.0584 C.3 1 noname 0.0392 21 C14 0.8386 -1.3023 -8.9278 C.2 1 noname 0.1114 22 C15 1.2639 -2.4503 -8.2397 C.2 1 noname 0.0576 23 N2 0.6861 -1.1207 -10.2467 N.3 1 noname -0.0844 24 C16 1.4939 -3.6356 -8.9283 C.2 1 noname 0.0994 25 C17 0.8611 0.0961 -10.7800 C.2 1 noname 0.1900 26 O5 1.3222 -3.6831 -10.1656 O.2 1 noname -0.2564 27 O6 1.9027 -4.7356 -8.2609 O.3 1 noname -0.2169 28 O7 0.7188 0.2655 -12.0103 O.2 1 noname -0.2370 29 C18 1.2009 1.1698 -9.9653 C.2 1 noname 0.1753 30 O8 1.3642 2.3048 -10.4628 O.2 1 noname -0.2255 31 O9 1.3545 0.9867 -8.6366 O.3 1 noname -0.1949 32 H1 4.5325 6.2620 -2.9790 H 1 noname 0.0639 33 H2 4.8745 1.2060 -3.5766 H 1 noname 0.0630 34 H3 6.7762 5.1278 -3.3177 H 1 noname 0.0623 35 H4 1.2061 1.2997 -5.1332 H 1 noname 0.0604 36 H5 3.0245 0.7922 -5.1314 H 1 noname 0.0604 37 H6 6.9443 2.6471 -3.6068 H 1 noname 0.0622 38 H7 0.7725 -1.0436 -4.2325 H 1 noname 0.0688 39 H8 3.5851 -3.4296 -4.5166 H 1 noname 0.0570 40 H9 1.8024 -3.2114 -3.9346 H 1 noname 0.0570 41 H10 2.9464 -3.8125 -6.6321 H 1 noname 0.0340 42 H11 1.2645 -4.2079 -5.8711 H 1 noname 0.0340 43 H12 0.4392 -1.9008 -10.8387 H 1 noname 0.1384 44 H13 1.8437 -4.5769 -7.3160 H 1 noname 0.2216 45 H14 1.3768 0.0466 -8.4435 H 1 noname 0.2218 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 9 1 9 6 7 1 10 7 10 1 11 8 11 2 12 9 12 1 13 10 13 2 14 11 13 1 15 14 12 1 16 14 15 1 17 14 16 1 18 15 17 1 19 16 18 1 20 16 19 2 21 17 20 1 22 18 21 1 23 19 22 1 24 19 20 1 25 21 23 1 26 21 22 2 27 22 24 1 28 23 25 1 29 24 26 2 30 24 27 1 31 25 28 2 32 25 29 1 33 29 30 2 34 29 31 1 35 8 32 1 36 10 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 13 37 1 41 14 38 1 42 17 39 1 43 17 40 1 44 20 41 1 45 20 42 1 46 23 43 1 47 27 44 1 48 31 45 1 @SUBSTRUCTURE 1 noname 1