@MOLECULE 71393049 33 33 1 SMALL USER_CHARGES @ATOM 1 S1 -1.4931 -1.6056 -0.3548 S 1 noname -0.0915 2 S2 -1.8038 0.0807 3.4738 S.2 1 noname -0.1150 3 O1 -0.1906 -2.4998 -0.0876 O.2 1 noname -0.1940 4 O2 -2.7691 -2.5561 -0.5407 O.2 1 noname -0.1940 5 N1 -1.3360 -2.3275 2.8084 N.3 1 noname -0.1143 6 N2 -1.7171 -0.6973 1.0606 N.3 1 noname 0.0927 7 C1 -1.1229 -4.6779 3.2724 C.3 1 noname -0.0405 8 C2 -1.6675 -3.6127 2.3187 C.3 1 noname 0.0017 9 C3 -1.4815 -6.0679 2.7428 C.3 1 noname -0.0549 10 C4 -1.1940 -0.6820 -1.8338 C.2 1 noname 0.0195 11 C5 -0.9369 -7.1331 3.6965 C.3 1 noname -0.0653 12 C6 -1.5991 -1.1272 2.3154 C.2 1 noname -0.0304 13 C7 -0.5029 0.5472 -1.8293 C.2 1 noname 0.0132 14 C8 -1.5139 -1.2965 -3.0609 C.2 1 noname 0.0132 15 C9 -0.1511 1.1538 -3.0459 C.2 1 noname -0.0360 16 C10 -1.1655 -0.6936 -4.2760 C.2 1 noname -0.0360 17 C11 -0.4863 0.5394 -4.2683 C.2 1 noname -0.0294 18 H1 -1.5632 -4.5407 4.2600 H 1 noname 0.0279 19 H2 -0.0392 -4.5839 3.3415 H 1 noname 0.0279 20 H3 -2.7513 -3.7067 2.2496 H 1 noname 0.0432 21 H4 -1.2273 -3.7499 1.3311 H 1 noname 0.0432 22 H5 -2.5652 -6.1619 2.6737 H 1 noname 0.0264 23 H6 -1.0412 -6.2051 1.7552 H 1 noname 0.0264 24 H7 -1.4422 -2.3115 3.7724 H 1 noname 0.1299 25 H8 -1.1924 -8.1233 3.3192 H 1 noname 0.0230 26 H9 -1.3772 -6.9959 4.6841 H 1 noname 0.0230 27 H10 0.1468 -7.0391 3.7656 H 1 noname 0.0230 28 H11 -1.2714 0.1593 0.9691 H 1 noname 0.1525 29 H12 -0.2081 0.9695 -0.9526 H 1 noname 0.0639 30 H13 -1.9518 -2.2141 -3.0809 H 1 noname 0.0639 31 H14 0.3892 2.0259 -3.0346 H 1 noname 0.0623 32 H15 -1.3723 -1.1801 -5.1549 H 1 noname 0.0623 33 H16 -0.2209 0.9691 -5.1470 H 1 noname 0.0622 @BOND 1 1 3 2 2 1 4 2 3 1 6 1 4 1 10 1 5 2 12 2 6 5 8 1 7 5 12 1 8 5 24 1 9 6 12 1 10 6 28 1 11 7 8 1 12 7 9 1 13 7 18 1 14 7 19 1 15 8 20 1 16 8 21 1 17 9 11 1 18 9 22 1 19 9 23 1 20 10 13 2 21 10 14 1 22 11 25 1 23 11 26 1 24 11 27 1 25 13 15 1 26 13 29 1 27 14 16 2 28 14 30 1 29 15 17 2 30 15 31 1 31 16 17 1 32 16 32 1 33 17 33 1 @SUBSTRUCTURE 1 noname 1