@MOLECULE 57488655 32 31 1 SMALL USER_CHARGES @ATOM 1 S1 1.2964 -4.2562 1.7219 S 1 noname 0.0274 2 S2 -2.5245 6.5972 0.1117 S 1 noname 0.0274 3 O1 0.3261 4.0826 -1.1311 O.3 1 noname -0.2081 4 O2 2.0986 -0.9524 -0.3841 O.3 1 noname -0.2081 5 O3 -2.2241 6.4722 1.7701 O.3 1 noname -0.1451 6 O4 1.6643 -3.7799 3.3011 O.3 1 noname -0.1451 7 O5 -2.7989 8.1176 -0.2640 O.2 1 noname -0.1603 8 O6 -3.7967 5.7206 -0.2640 O.2 1 noname -0.1603 9 O7 1.7802 -5.7535 1.4935 O.2 1 noname -0.1603 10 O8 -0.2746 -4.1663 1.4935 O.2 1 noname -0.1603 11 O9 1.0923 0.9185 0.3639 O.2 1 noname -0.2600 12 O10 0.6188 2.2636 0.1643 O.2 1 noname -0.2600 13 C1 2.1351 -3.1703 0.5568 C.3 1 noname 0.1062 14 C2 -1.0938 6.0016 -0.8038 C.3 1 noname 0.1062 15 C3 -0.8026 4.5525 -0.4088 C.3 1 noname 0.0753 16 C4 1.4369 -1.8091 0.5349 C.3 1 noname 0.0753 17 C5 0.7700 2.8215 -0.9440 C.2 1 noname 0.1019 18 C6 1.6547 0.3087 -0.5712 C.2 1 noname 0.1019 19 C7 1.3819 2.1581 -1.9614 C.2 1 noname 0.0960 20 C8 1.8193 0.9156 -1.7771 C.2 1 noname 0.0960 21 H1 2.1024 -3.6115 -0.4393 H 1 noname 0.0512 22 H2 3.1732 -3.0413 0.8631 H 1 noname 0.0512 23 H3 -1.2997 6.0524 -1.8730 H 1 noname 0.0512 24 H4 -0.2289 6.6226 -0.5705 H 1 noname 0.0512 25 H5 0.3988 -1.9381 0.2287 H 1 noname 0.0587 26 H6 1.4697 -1.3679 1.5311 H 1 noname 0.0587 27 H7 -1.6675 3.9315 -0.6421 H 1 noname 0.0587 28 H8 -0.5967 4.5017 0.6604 H 1 noname 0.0587 29 H9 2.2647 0.4327 -2.5176 H 1 noname 0.0688 30 H10 1.5017 2.5999 -2.8392 H 1 noname 0.0688 31 H11 -3.0031 6.7964 2.2686 H 1 noname 0.2384 32 H12 1.2076 -4.3711 3.9353 H 1 noname 0.2384 @BOND 1 1 6 1 2 1 9 2 3 1 10 2 4 1 13 1 5 2 5 1 6 2 7 2 7 2 8 2 8 2 14 1 9 3 15 1 10 3 17 1 11 4 16 1 12 4 18 1 13 5 31 1 14 6 32 1 15 11 18 2 16 12 17 2 17 13 16 1 18 13 21 1 19 13 22 1 20 14 15 1 21 14 23 1 22 14 24 1 23 15 27 1 24 15 28 1 25 16 25 1 26 16 26 1 27 17 19 1 28 18 20 1 29 19 20 2 30 19 30 1 31 20 29 1 @SUBSTRUCTURE 1 noname 1