@MOLECULE 71316159 44 47 1 SMALL USER_CHARGES @ATOM 1 S1 -4.1338 1.2757 0.0414 S 1 noname 0.0314 2 O1 2.1234 8.7929 -6.3522 O.3 1 noname -0.3924 3 O2 -4.9118 2.0514 -1.2428 O.3 1 noname -0.0858 4 O3 -4.7870 1.8146 1.5039 O.3 1 noname -0.1148 5 O4 -4.3413 -0.2957 -0.0847 O.2 1 noname -0.1259 6 O5 -2.5800 1.6102 -0.0004 O.2 1 noname -0.1259 7 C1 0.4143 7.5961 -4.9692 C.3 1 noname 0.0007 8 C2 -0.2438 8.0173 -3.5942 C.3 1 noname 0.0185 9 C3 1.5285 8.6670 -5.0712 C.3 1 noname 0.0601 10 C4 -0.3872 9.5505 -3.7459 C.3 1 noname -0.0433 11 C5 1.0126 6.1776 -4.7825 C.3 1 noname -0.0407 12 C6 0.8763 9.9708 -4.5538 C.3 1 noname -0.0258 13 C7 -1.2802 7.0355 -3.0943 C.2 1 noname -0.0543 14 C8 -0.0443 5.1468 -4.3347 C.3 1 noname 0.0103 15 C9 -0.5010 7.5695 -6.2508 C.3 1 noname -0.0566 16 C10 -1.1862 5.6467 -3.4803 C.2 1 noname -0.0442 17 C11 -2.2225 7.4433 -2.1012 C.2 1 noname -0.0583 18 C12 -2.1566 4.7140 -2.9960 C.2 1 noname -0.0368 19 C13 -3.0713 5.1577 -1.9635 C.2 1 noname -0.0328 20 C14 -3.0883 6.5001 -1.5231 C.2 1 noname -0.0535 21 C15 -2.2827 3.3623 -3.4803 C.2 1 noname -0.0307 22 C16 -4.0045 4.2714 -1.3518 C.2 1 noname 0.0088 23 C17 -3.2392 2.4866 -2.8904 C.2 1 noname 0.0014 24 C18 -4.0605 2.9231 -1.8242 C.2 1 noname 0.0208 25 H1 0.4780 7.9881 -2.7601 H 1 noname 0.0359 26 H2 2.3579 8.4361 -4.4098 H 1 noname 0.0606 27 H3 -1.2815 9.7761 -4.3268 H 1 noname 0.0274 28 H4 -0.4723 10.0668 -2.7898 H 1 noname 0.0274 29 H5 1.4673 5.8492 -5.7171 H 1 noname 0.0276 30 H6 1.7432 6.2486 -3.9767 H 1 noname 0.0276 31 H7 0.5773 10.5884 -5.4008 H 1 noname 0.0293 32 H8 1.6030 10.4986 -3.9361 H 1 noname 0.0293 33 H9 -0.4430 4.6320 -5.2089 H 1 noname 0.0316 34 H10 0.4416 4.3225 -3.8127 H 1 noname 0.0316 35 H11 0.0905 7.2626 -7.1134 H 1 noname 0.0237 36 H12 -1.3171 6.8630 -6.0999 H 1 noname 0.0237 37 H13 -0.9096 8.5647 -6.4261 H 1 noname 0.0237 38 H14 -2.2668 8.4203 -1.8116 H 1 noname 0.0625 39 H15 2.8131 9.4886 -6.3251 H 1 noname 0.2104 40 H16 -3.7306 6.7851 -0.7838 H 1 noname 0.0629 41 H17 -1.6896 3.0341 -4.2424 H 1 noname 0.0630 42 H18 -4.6147 4.5896 -0.5990 H 1 noname 0.0657 43 H19 -3.3331 1.5333 -3.2409 H 1 noname 0.0650 44 H20 -4.7297 2.7920 1.5469 H 1 noname 0.2408 @BOND 1 1 3 1 2 1 4 1 3 1 5 2 4 1 6 2 5 9 2 1 6 2 39 1 7 3 24 1 8 4 44 1 9 7 8 1 10 7 9 1 11 7 11 1 12 7 15 1 13 8 10 1 14 8 13 1 15 8 25 1 16 9 12 1 17 9 26 1 18 10 12 1 19 10 27 1 20 10 28 1 21 11 14 1 22 11 29 1 23 11 30 1 24 12 31 1 25 12 32 1 26 13 16 2 27 13 17 1 28 14 16 1 29 14 33 1 30 14 34 1 31 15 35 1 32 15 36 1 33 15 37 1 34 16 18 1 35 17 20 2 36 17 38 1 37 18 19 2 38 18 21 1 39 19 20 1 40 19 22 1 41 20 40 1 42 21 23 2 43 21 41 1 44 22 24 2 45 22 42 1 46 23 24 1 47 23 43 1 @SUBSTRUCTURE 1 noname 1