@MOLECULE DB01194 44 45 1 SMALL USER_CHARGES @ATOM 1 S1 -1.3824 -1.4731 -0.8449 S 1 noname -0.0841 2 O1 -1.4241 -0.2569 0.2854 O.2 1 noname -0.1910 3 O2 -2.7731 -1.9738 -0.0893 O.2 1 noname -0.1910 4 N1 0.3920 -1.5769 -0.2155 N.3 1 noname 0.0147 5 C1 -1.0923 -3.3186 -1.1341 C.2 1 noname 0.1270 6 C2 0.6311 -2.3416 1.0466 C.3 1 noname 0.0362 7 C3 1.2544 -2.1006 -1.2735 C.3 1 noname 0.0188 8 S2 -1.3218 -4.3426 -2.5428 S.3 1 noname -0.0787 9 C4 -0.5105 -4.1917 -0.2053 C.2 1 noname 0.0801 10 C5 -0.1786 -3.6665 1.1292 C.3 1 noname 0.0489 11 C6 1.1970 -1.1694 -2.4861 C.3 1 noname -0.0154 12 C7 -0.6275 -5.8478 -1.9310 C.2 1 noname 0.1209 13 C8 -0.2639 -5.5200 -0.6162 C.2 1 noname 0.0757 14 N2 0.5937 -4.6644 1.8675 N.3 1 noname -0.3090 15 C9 2.0996 -1.7175 -3.5932 C.3 1 noname 0.0476 16 S3 -0.4413 -7.3585 -2.7533 S 1 noname -0.0936 17 C10 0.8616 -4.1721 3.2177 C.3 1 noname -0.0070 18 O3 2.0464 -0.8532 -4.7186 O.3 1 noname -0.3844 19 O4 -0.2191 -7.0933 -4.3052 O.2 1 noname -0.1937 20 O5 -1.7495 -8.2385 -2.5479 O.2 1 noname -0.1937 21 N3 0.9283 -8.2011 -2.1097 N.3 1 noname -0.0056 22 C11 1.6698 -5.2165 3.9904 C.3 1 noname -0.0527 23 C12 2.8841 -1.3619 -5.7462 C.3 1 noname 0.0356 24 H1 1.6844 -2.6202 1.0163 H 1 noname 0.0465 25 H2 0.2603 -1.6983 1.8447 H 1 noname 0.0465 26 H3 2.2698 -2.0641 -0.8786 H 1 noname 0.0446 27 H4 0.8193 -3.0548 -1.5708 H 1 noname 0.0446 28 H5 -1.1274 -3.5160 1.6442 H 1 noname 0.0530 29 H6 0.1756 -1.2083 -2.8646 H 1 noname 0.0303 30 H7 1.6262 -0.2177 -2.1725 H 1 noname 0.0303 31 H8 0.1854 -6.2570 0.0494 H 1 noname 0.0652 32 H9 0.8955 -5.5560 1.5013 H 1 noname 0.1228 33 H10 3.1303 -1.6735 -3.2413 H 1 noname 0.0566 34 H11 1.6798 -2.6641 -3.9334 H 1 noname 0.0566 35 H12 1.4927 -3.2917 3.0966 H 1 noname 0.0425 36 H13 -0.1103 -4.0834 3.7032 H 1 noname 0.0425 37 H14 0.8692 -9.1918 -1.9221 H 1 noname 0.1404 38 H15 1.7859 -7.7018 -1.9221 H 1 noname 0.1404 39 H16 1.5441 -5.0541 5.0609 H 1 noname 0.0243 40 H17 1.3167 -6.2144 3.7303 H 1 noname 0.0243 41 H18 2.7244 -5.1250 3.7303 H 1 noname 0.0243 42 H19 2.8658 -2.4515 -5.7238 H 1 noname 0.0529 43 H20 2.5249 -1.0123 -6.7141 H 1 noname 0.0529 44 H21 3.9045 -1.0123 -5.5894 H 1 noname 0.0529 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 2 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 9 10 1 14 10 14 1 15 11 15 1 16 12 16 1 17 12 13 2 18 14 17 1 19 15 18 1 20 16 19 2 21 16 20 2 22 16 21 1 23 17 22 1 24 18 23 1 25 6 24 1 26 6 25 1 27 7 26 1 28 7 27 1 29 10 28 1 30 11 29 1 31 11 30 1 32 13 31 1 33 14 32 1 34 15 33 1 35 15 34 1 36 17 35 1 37 17 36 1 38 21 37 1 39 21 38 1 40 22 39 1 41 22 40 1 42 22 41 1 43 23 42 1 44 23 43 1 45 23 44 1 @SUBSTRUCTURE 1 noname 1