@MOLECULE DB03596 47 49 1 SMALL USER_CHARGES @ATOM 1 S1 -7.5175 -7.1339 2.5559 S 1 noname -0.1194 2 O1 -8.0593 -8.6282 2.5959 O.2 1 noname -0.1995 3 O2 -8.3832 -6.2298 3.5364 O.2 1 noname -0.1995 4 N1 -7.6417 -6.5178 0.9420 N.3 1 noname -0.0105 5 C1 -5.8621 -7.1071 3.0577 C.2 1 noname 0.0328 6 C2 -5.0075 -6.1197 2.5816 C.2 1 noname 0.0264 7 C3 -5.3867 -8.0730 3.9370 C.2 1 noname 0.0264 8 C4 -3.6774 -6.0981 2.9847 C.2 1 noname 0.0060 9 C5 -4.0566 -8.0514 4.3401 C.2 1 noname 0.0060 10 C6 -3.2020 -7.0640 3.8640 C.2 1 noname 0.0163 11 C7 -1.8719 -7.0425 4.2672 C.2 1 noname 0.0162 12 O3 -1.1033 -6.1545 3.8390 O.2 1 noname -0.2959 13 N2 -1.4136 -7.9736 5.1148 N.3 1 noname -0.0772 14 C8 -0.0643 -7.9517 5.5238 C.3 1 noname 0.0099 15 C9 0.1965 -9.1142 6.4838 C.3 1 noname -0.0034 16 C10 -0.0867 -10.3768 5.8076 C.2 1 noname -0.0452 17 C11 1.6605 -9.0905 6.9276 C.3 1 noname -0.0480 18 C12 -1.4086 -10.9317 5.8704 C.2 1 noname -0.0354 19 C13 0.9621 -11.0457 5.0888 C.2 1 noname -0.0450 20 C14 1.9573 -7.7673 7.6362 C.3 1 noname -0.0647 21 C15 -1.6352 -12.1495 5.1724 C.2 1 noname -0.0348 22 C16 0.7122 -12.2767 4.3927 C.2 1 noname -0.0424 23 C17 -0.6142 -12.7916 4.4422 C.2 1 noname -0.0896 24 C18 -2.7689 -12.9437 5.1016 C.2 1 noname -0.0390 25 N3 -1.1200 -13.9220 3.9288 N.3 1 noname -0.0775 26 C19 -2.4059 -14.0408 4.3185 C.2 1 noname -0.1117 27 H1 -8.5500 -6.3381 0.5385 H 1 noname 0.1404 28 H2 -6.8057 -6.3381 0.4043 H 1 noname 0.1404 29 H3 -5.3803 -5.3623 1.8920 H 1 noname 0.0639 30 H4 -6.0569 -8.8473 4.3104 H 1 noname 0.0639 31 H5 -3.0072 -5.3238 2.6113 H 1 noname 0.0631 32 H6 -3.6838 -8.8088 5.0297 H 1 noname 0.0631 33 H7 -2.0673 -8.6729 5.4368 H 1 noname 0.1313 34 H8 0.5149 -8.1238 4.6166 H 1 noname 0.0439 35 H9 0.0542 -7.0205 6.0777 H 1 noname 0.0439 36 H10 -0.4685 -9.0589 7.3457 H 1 noname 0.0365 37 H11 1.7767 -9.8787 7.6714 H 1 noname 0.0270 38 H12 2.2645 -9.1039 6.0203 H 1 noname 0.0270 39 H13 -2.2102 -10.4466 6.4274 H 1 noname 0.0632 40 H14 1.9623 -10.6128 5.0713 H 1 noname 0.0626 41 H15 1.9236 -7.9176 8.7153 H 1 noname 0.0231 42 H16 2.9482 -7.4157 7.3491 H 1 noname 0.0231 43 H17 1.2114 -7.0261 7.3491 H 1 noname 0.0231 44 H18 1.4984 -12.7998 3.8482 H 1 noname 0.0642 45 H19 -3.7370 -12.7479 5.5625 H 1 noname 0.0642 46 H20 -0.6164 -14.5751 3.3457 H 1 noname 0.1522 47 H21 -3.0441 -14.8815 4.0465 H 1 noname 0.0789 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 13 14 1 15 15 14 1 16 15 16 1 17 15 17 1 18 16 18 2 19 16 19 1 20 17 20 1 21 18 21 1 22 19 22 2 23 21 23 2 24 21 24 1 25 22 23 1 26 23 25 1 27 24 26 2 28 25 26 1 29 4 27 1 30 4 28 1 31 6 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 13 33 1 36 14 34 1 37 14 35 1 38 15 36 1 39 17 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 20 41 1 44 20 42 1 45 20 43 1 46 22 44 1 47 24 45 1 48 25 46 1 49 26 47 1 @SUBSTRUCTURE 1 noname 1