@MOLECULE 119081314 32 32 1 SMALL USER_CHARGES @ATOM 1 O1 2.3779 -0.9908 0.4358 O.3 1 noname -0.2707 2 O2 -0.3189 3.7728 -0.1887 O.3 1 noname -0.2686 3 O3 -1.9329 -0.9490 -0.3521 O.2 1 noname -0.2946 4 O4 2.4370 3.6050 0.3190 O.3 1 noname -0.2723 5 C1 -0.4778 -2.5892 -0.0410 C.3 1 noname 0.0106 6 C2 0.1300 0.0526 -0.0034 C.2 1 noname 0.0040 7 C3 0.8567 -3.3066 0.2225 C.3 1 noname -0.0489 8 C4 -0.7158 -1.1221 -0.1252 C.2 1 noname 0.1048 9 C5 1.5404 0.0677 0.2536 C.2 1 noname 0.0336 10 C6 -0.4806 1.3577 -0.1511 C.2 1 noname 0.0266 11 C7 0.2714 2.5625 -0.0473 C.2 1 noname 0.0229 12 C8 2.2832 1.2660 0.3559 C.2 1 noname 0.0169 13 C9 0.6308 -4.8199 0.2233 C.3 1 noname -0.0649 14 C10 1.6574 2.5094 0.2072 C.2 1 noname 0.0503 15 C11 2.9092 -1.3952 -0.8174 C.3 1 noname 0.0423 16 C12 -0.7656 4.2325 1.0785 C.3 1 noname 0.0424 17 H1 -1.2629 -3.0508 0.5578 H 1 noname 0.0350 18 H2 -0.8074 -2.9599 -1.0116 H 1 noname 0.0350 19 H3 1.2504 -2.9976 1.1908 H 1 noname 0.0268 20 H4 1.5699 -3.0462 -0.5596 H 1 noname 0.0268 21 H5 -1.4913 1.4688 -0.3387 H 1 noname 0.0659 22 H6 3.2971 1.2210 0.5422 H 1 noname 0.0678 23 H7 1.5766 -5.3284 0.4100 H 1 noname 0.0230 24 H8 -0.0824 -5.0803 1.0054 H 1 noname 0.0230 25 H9 0.2371 -5.1289 -0.7450 H 1 noname 0.0230 26 H10 3.5795 -2.2423 -0.6715 H 1 noname 0.0535 27 H11 2.0946 -1.6864 -1.4805 H 1 noname 0.0535 28 H12 3.4615 -0.5673 -1.2621 H 1 noname 0.0535 29 H13 1.8900 4.4089 0.1969 H 1 noname 0.2183 30 H14 -1.2408 5.2068 0.9647 H 1 noname 0.0535 31 H15 -1.4843 3.5235 1.4895 H 1 noname 0.0535 32 H16 0.0854 4.3200 1.7539 H 1 noname 0.0535 @BOND 1 1 9 1 2 1 15 1 3 2 11 1 4 2 16 1 5 3 8 2 6 4 14 1 7 4 29 1 8 5 7 1 9 5 8 1 10 5 17 1 11 5 18 1 12 6 8 1 13 6 9 1 14 6 10 2 15 7 13 1 16 7 19 1 17 7 20 1 18 9 12 2 19 10 11 1 20 10 21 1 21 11 14 2 22 12 14 1 23 12 22 1 24 13 23 1 25 13 24 1 26 13 25 1 27 15 26 1 28 15 27 1 29 15 28 1 30 16 30 1 31 16 31 1 32 16 32 1 @SUBSTRUCTURE 1 noname 1