@MOLECULE 76959169 29 28 1 SMALL USER_CHARGES @ATOM 1 S1 3.7066 0.9005 -1.7722 S.2 1 noname 0.1634 2 O1 3.8994 1.8379 -3.1822 O.3 1 noname -0.2273 3 O2 4.1870 1.8844 -0.6026 O.2 1 noname -0.2672 4 O3 2.1674 -2.2654 1.0561 O.3 1 noname -0.2136 5 O4 3.0254 -1.9835 -0.9292 O.2 1 noname -0.2491 6 O5 -3.6576 2.2139 0.9148 O.3 1 noname -0.2205 7 O6 -1.7817 3.2290 0.3607 O.2 1 noname -0.2614 8 N1 0.3596 -0.2095 0.3378 N.3 1 noname -0.1563 9 C1 1.9017 0.6564 -1.5100 C.3 1 noname 0.0756 10 C2 1.7245 -0.0957 -0.1056 C.3 1 noname 0.1118 11 C3 1.3444 -0.1138 -2.7280 C.3 1 noname -0.0484 12 C4 1.3022 2.0878 -1.6515 C.3 1 noname -0.0484 13 C5 2.3319 -1.4780 -0.0199 C.2 1 noname 0.1445 14 C6 -0.3653 0.8541 0.6296 C.2 1 noname -0.0911 15 C7 -1.6978 0.9237 0.5573 C.2 1 noname 0.0528 16 C8 -2.3555 2.1385 0.6044 C.2 1 noname 0.0939 17 H1 2.2671 0.4750 0.6749 H 1 noname 0.0588 18 H2 0.2159 2.1606 -1.6788 H 1 noname 0.0242 19 H3 1.6892 2.7241 -0.8557 H 1 noname 0.0242 20 H4 1.6400 2.4777 -2.6117 H 1 noname 0.0242 21 H5 0.2738 -0.2726 -2.5987 H 1 noname 0.0242 22 H6 1.5189 0.4652 -3.6349 H 1 noname 0.0242 23 H7 1.8474 -1.0774 -2.8097 H 1 noname 0.0242 24 H8 -0.1329 -0.7784 -0.2744 H 1 noname 0.1284 25 H9 0.1222 1.6952 0.8180 H 1 noname 0.0751 26 H10 3.6266 1.3129 -3.9634 H 1 noname 0.2213 27 H11 2.6051 -3.1372 1.0000 H 1 noname 0.2213 28 H12 -2.2479 0.1188 0.4035 H 1 noname 0.0696 29 H13 -4.0753 3.0976 0.9763 H 1 noname 0.2216 @BOND 1 1 2 1 2 1 3 2 3 1 9 1 4 2 26 1 5 4 13 1 6 4 27 1 7 5 13 2 8 6 16 1 9 6 29 1 10 7 16 2 11 10 8 1 12 8 14 1 13 8 24 1 14 9 10 1 15 9 11 1 16 9 12 1 17 10 13 1 18 10 17 1 19 11 21 1 20 11 22 1 21 11 23 1 22 12 18 1 23 12 19 1 24 12 20 1 25 14 15 2 26 14 25 1 27 15 16 1 28 15 28 1 @SUBSTRUCTURE 1 noname 1