@MOLECULE DB03877 41 42 1 SMALL USER_CHARGES @ATOM 1 S1 -1.3824 -1.4731 -0.8449 S 1 noname -0.0836 2 O1 -1.4241 -0.2569 0.2854 O.2 1 noname -0.1909 3 O2 -2.7731 -1.9738 -0.0893 O.2 1 noname -0.1909 4 N1 0.3920 -1.5769 -0.2155 N.3 1 noname 0.0161 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 0.0363 7 C3 1.2544 -2.1006 -1.2735 C.3 1 noname 0.0401 8 S2 -1.3218 -4.3426 -2.5428 S.3 1 noname -0.0786 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 0.0604 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 O3 2.0348 -1.6781 -3.5136 O.3 1 noname -0.3831 16 S3 -0.4413 -7.3585 -2.7533 S 1 noname -0.0936 17 C9 0.8616 -4.1721 3.2177 C.3 1 noname -0.0070 18 C10 1.9815 -0.8138 -4.6390 C.3 1 noname 0.0356 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 H1 1.6844 -2.6202 1.0163 H 1 noname 0.0465 24 H2 0.2603 -1.6983 1.8447 H 1 noname 0.0465 25 H3 2.2698 -2.0641 -0.8786 H 1 noname 0.0469 26 H4 0.8193 -3.0548 -1.5708 H 1 noname 0.0469 27 H5 -1.1274 -3.5160 1.6442 H 1 noname 0.0530 28 H6 0.1858 -1.2046 -2.8912 H 1 noname 0.0580 29 H7 1.6363 -0.2140 -2.1991 H 1 noname 0.0580 30 H8 0.1854 -6.2570 0.0494 H 1 noname 0.0652 31 H9 0.8955 -5.5560 1.5013 H 1 noname 0.1228 32 H10 1.4927 -3.2917 3.0966 H 1 noname 0.0425 33 H11 -0.1103 -4.0834 3.7032 H 1 noname 0.0425 34 H12 1.9383 -1.4080 -5.5518 H 1 noname 0.0529 35 H13 1.0937 -0.1850 -4.5725 H 1 noname 0.0529 36 H14 2.8716 -0.1850 -4.6567 H 1 noname 0.0529 37 H15 0.8692 -9.1918 -1.9221 H 1 noname 0.1404 38 H16 1.7859 -7.7018 -1.9221 H 1 noname 0.1404 39 H17 1.5441 -5.0541 5.0609 H 1 noname 0.0243 40 H18 1.3167 -6.2144 3.7303 H 1 noname 0.0243 41 H19 2.7244 -5.1250 3.7303 H 1 noname 0.0243 @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 6 23 1 25 6 24 1 26 7 25 1 27 7 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 13 30 1 32 14 31 1 33 17 32 1 34 17 33 1 35 18 34 1 36 18 35 1 37 18 36 1 38 21 37 1 39 21 38 1 40 22 39 1 41 22 40 1 42 22 41 1 @SUBSTRUCTURE 1 noname 1