@MOLECULE 119025673 40 42 1 SMALL USER_CHARGES @ATOM 1 S1 2.5956 -0.2620 0.9803 S.3 1 noname -0.1316 2 O1 -1.7328 1.4009 1.2332 O.2 1 noname -0.2864 3 O2 -2.0442 -2.1780 1.2729 O.3 1 noname -0.2134 4 O3 -0.2588 -3.5402 1.1017 O.2 1 noname -0.2489 5 O4 2.6154 3.1997 -0.0343 O.2 1 noname -0.2945 6 N1 0.0290 -0.1928 0.3611 N.3 1 noname -0.0432 7 N2 1.1514 2.4415 1.6266 N.3 1 noname -0.0691 8 N3 5.7080 5.5077 -0.1745 N.2 1 noname -0.2523 9 C1 1.2759 0.4986 -0.0526 C.3 1 noname 0.0887 10 C2 1.6850 -1.7674 1.4671 C.3 1 noname 0.0376 11 C3 0.2484 -1.2110 1.4668 C.3 1 noname 0.1181 12 C4 0.6437 1.8377 0.3839 C.3 1 noname 0.1134 13 C5 -0.6170 1.0825 0.7683 C.2 1 noname 0.0603 14 C6 2.0783 -2.1631 2.8917 C.3 1 noname -0.0486 15 C7 1.8407 -2.8584 0.4057 C.3 1 noname -0.0486 16 C8 -0.7104 -2.3866 1.2682 C.2 1 noname 0.1448 17 C9 2.3396 3.1382 1.1834 C.2 1 noname 0.0433 18 C10 3.2507 3.7951 2.2086 C.3 1 noname 0.0479 19 C11 4.3752 4.5868 1.6363 C.2 1 noname -0.0162 20 C12 5.2586 5.2479 2.5401 C.2 1 noname -0.0345 21 C13 4.6427 4.7464 0.2287 C.2 1 noname 0.0040 22 C14 6.3585 6.0335 2.1234 C.2 1 noname -0.0249 23 C15 6.5517 6.1393 0.7069 C.2 1 noname -0.0026 24 H1 1.4859 0.3936 -1.1316 H 1 noname 0.0611 25 H2 0.0953 -0.8124 2.4747 H 1 noname 0.0595 26 H3 0.3958 2.5093 -0.4543 H 1 noname 0.0592 27 H4 1.5346 -3.0619 3.1824 H 1 noname 0.0245 28 H5 1.8306 -1.3514 3.5757 H 1 noname 0.0245 29 H6 3.1501 -2.3578 2.9319 H 1 noname 0.0245 30 H7 1.2905 -3.7471 0.7148 H 1 noname 0.0245 31 H8 1.4464 -2.4993 -0.5449 H 1 noname 0.0245 32 H9 2.8960 -3.1059 0.2912 H 1 noname 0.0245 33 H10 0.7810 2.3861 2.5214 H 1 noname 0.1319 34 H11 2.6581 4.4296 2.8676 H 1 noname 0.0411 35 H12 3.6143 3.0662 2.9329 H 1 noname 0.0411 36 H13 5.0880 5.1488 3.5409 H 1 noname 0.0626 37 H14 4.0430 4.2956 -0.4623 H 1 noname 0.0842 38 H15 6.9764 6.4964 2.7900 H 1 noname 0.0638 39 H16 7.3290 6.6930 0.3471 H 1 noname 0.0839 40 H17 -2.6324 -2.7562 0.7436 H 1 noname 0.2213 @BOND 1 1 9 1 2 1 10 1 3 2 13 2 4 3 16 1 5 3 40 1 6 4 16 2 7 5 17 2 8 6 9 1 9 6 11 1 10 6 13 1 11 12 7 1 12 7 17 1 13 7 33 1 14 8 21 1 15 8 23 2 16 9 12 1 17 9 24 1 18 10 11 1 19 10 14 1 20 10 15 1 21 11 16 1 22 11 25 1 23 12 13 1 24 12 26 1 25 14 27 1 26 14 28 1 27 14 29 1 28 15 30 1 29 15 31 1 30 15 32 1 31 17 18 1 32 18 19 1 33 18 34 1 34 18 35 1 35 19 20 1 36 19 21 2 37 20 22 2 38 20 36 1 39 21 37 1 40 22 23 1 41 22 38 1 42 23 39 1 @SUBSTRUCTURE 1 noname 1