@MOLECULE DB03818 41 42 1 SMALL USER_CHARGES @ATOM 1 S1 -0.2657 -1.5381 -0.4164 S 1 noname -0.1145 2 O1 0.6536 -2.7244 0.1458 O.2 1 noname -0.1970 3 O2 -1.4196 -1.1943 0.6466 O.2 1 noname -0.1970 4 N1 -0.9585 -2.1030 -1.9317 N.3 1 noname 0.0158 5 C1 0.7249 -0.1167 -0.7441 C.2 1 noname 0.0086 6 C2 -1.7896 -3.2680 -1.6600 C.3 1 noname 0.1012 7 C3 -1.9147 -1.1751 -2.5458 C.3 1 noname 0.0175 8 C4 0.1230 1.1812 -0.6346 C.2 1 noname 0.0106 9 C5 2.0999 -0.2929 -1.1086 C.2 1 noname 0.0106 10 C6 -0.9372 -4.4148 -1.3606 C.2 1 noname 0.0468 11 C7 -2.4663 -3.4765 -3.0102 C.3 1 noname -0.0264 12 C8 -2.6786 -2.0544 -3.5425 C.3 1 noname -0.0370 13 C9 0.9173 2.3399 -0.8839 C.2 1 noname -0.0419 14 C10 2.9065 0.8604 -1.3578 C.2 1 noname -0.0419 15 O3 -1.0289 -4.9899 -0.2545 O.2 1 noname -0.2904 16 N2 -0.0564 -4.8509 -2.2715 N.3 1 noname -0.0738 17 C11 2.2952 2.1518 -1.2375 C.2 1 noname -0.0274 18 C12 0.7668 -5.9585 -1.9823 C.3 1 noname 0.0116 19 C13 3.1152 3.3338 -1.4869 C.3 1 noname 0.0025 20 C14 2.2354 -5.5360 -2.0586 C.3 1 noname 0.0033 21 S2 3.2864 -6.9500 -1.6895 S.3 1 noname -0.1779 22 H1 -2.4456 -3.1439 -0.7983 H 1 noname 0.0578 23 H2 -2.6035 -0.8537 -1.7645 H 1 noname 0.0445 24 H3 -1.3388 -0.4358 -3.1025 H 1 noname 0.0445 25 H4 -0.9278 1.2860 -0.3645 H 1 noname 0.0639 26 H5 2.5270 -1.2920 -1.1952 H 1 noname 0.0639 27 H6 -1.7554 -3.9792 -3.6659 H 1 noname 0.0288 28 H7 -3.4461 -3.9180 -2.8281 H 1 noname 0.0288 29 H8 -3.7391 -1.8175 -3.4564 H 1 noname 0.0281 30 H9 -2.1801 -1.9788 -4.5089 H 1 noname 0.0281 31 H10 0.4849 3.3374 -0.8066 H 1 noname 0.0625 32 H11 3.9566 0.7580 -1.6316 H 1 noname 0.0625 33 H12 -0.0143 -4.3581 -3.1521 H 1 noname 0.1310 34 H13 0.5425 -6.2227 -0.9489 H 1 noname 0.0441 35 H14 0.5775 -6.6751 -2.7815 H 1 noname 0.0441 36 H15 3.4194 3.7722 -0.5365 H 1 noname 0.0279 37 H16 4.0005 3.0485 -2.0553 H 1 noname 0.0279 38 H17 2.5380 4.0631 -2.0553 H 1 noname 0.0279 39 H18 2.3705 -5.2451 -3.1003 H 1 noname 0.0390 40 H19 2.3355 -4.7927 -1.2678 H 1 noname 0.0390 41 H20 3.3910 -7.0908 -0.3812 H 1 noname 0.1022 @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 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 2 14 10 15 2 15 10 16 1 16 11 12 1 17 13 17 2 18 14 17 1 19 16 18 1 20 17 19 1 21 18 20 1 22 20 21 1 23 6 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 9 26 1 28 11 27 1 29 11 28 1 30 12 29 1 31 12 30 1 32 13 31 1 33 14 32 1 34 16 33 1 35 18 34 1 36 18 35 1 37 19 36 1 38 19 37 1 39 19 38 1 40 20 39 1 41 20 40 1 42 21 41 1 @SUBSTRUCTURE 1 noname 1