@MOLECULE 86278151 32 33 1 SMALL USER_CHARGES @ATOM 1 S1 2.7840 10.6644 -4.0721 S 1 noname -0.0455 2 O1 3.6385 11.3493 -2.7849 O.3 1 noname -0.1486 3 O2 3.6447 10.7852 -5.4035 O.2 1 noname -0.1687 4 O3 1.4047 11.4324 -4.2611 O.2 1 noname -0.1687 5 O4 1.8112 2.9656 -0.1470 O.2 1 noname -0.2841 6 N1 2.2753 5.4650 -0.6556 N.2 1 noname -0.2713 7 N2 2.4030 5.0264 0.5133 N.3 1 noname 0.0608 8 N3 2.5857 2.2804 4.6486 N.2 1 noname -0.2352 9 C1 2.4737 8.9960 -3.7355 C.2 1 noname 0.0338 10 C2 2.3657 7.1698 -2.1704 C.2 1 noname -0.0044 11 C3 2.6151 8.5103 -2.4408 C.2 1 noname 0.0448 12 C4 2.0830 8.1414 -4.7597 C.2 1 noname 0.0297 13 C5 1.9750 6.3152 -3.1946 C.2 1 noname 0.0003 14 C6 1.8336 6.8009 -4.4892 C.2 1 noname -0.0254 15 C7 2.5040 6.6945 -0.9037 C.2 1 noname 0.0165 16 C8 2.3040 3.2484 2.0687 C.2 1 noname 0.0103 17 C9 2.1626 3.7342 0.7741 C.2 1 noname 0.0560 18 C10 2.0621 4.1315 3.1681 C.2 1 noname 0.0194 19 C11 2.6863 1.8825 2.2561 C.2 1 noname 0.0194 20 C12 2.2146 3.6064 4.4954 C.2 1 noname 0.0130 21 C13 2.8257 1.4044 3.6025 C.2 1 noname 0.0130 22 H1 2.9018 9.1374 -1.6893 H 1 noname 0.0646 23 H2 1.9793 8.4978 -5.7097 H 1 noname 0.0639 24 H3 1.7920 5.3315 -2.9961 H 1 noname 0.0629 25 H4 1.5469 6.1738 -5.2408 H 1 noname 0.0623 26 H5 2.7823 7.3033 -0.1742 H 1 noname 0.0859 27 H6 1.7903 5.1025 3.0138 H 1 noname 0.0646 28 H7 2.8543 1.2685 1.4591 H 1 noname 0.0646 29 H8 2.6756 5.6228 1.2281 H 1 noname 0.1593 30 H9 2.0529 4.1982 5.3102 H 1 noname 0.0839 31 H10 3.0964 0.4382 3.7855 H 1 noname 0.0839 32 H11 3.5067 12.3204 -2.7853 H 1 noname 0.2388 @BOND 1 1 2 1 2 1 3 2 3 1 4 2 4 1 9 1 5 2 32 1 6 5 17 2 7 6 7 1 8 6 15 2 9 7 17 1 10 7 29 1 11 8 20 2 12 8 21 1 13 9 11 1 14 9 12 2 15 10 11 2 16 10 13 1 17 10 15 1 18 11 22 1 19 12 14 1 20 12 23 1 21 13 14 2 22 13 24 1 23 14 25 1 24 15 26 1 25 16 17 1 26 16 18 2 27 16 19 1 28 18 20 1 29 18 27 1 30 19 21 2 31 19 28 1 32 20 30 1 33 21 31 1 @SUBSTRUCTURE 1 noname 1