@MOLECULE 57508774 31 30 1 SMALL USER_CHARGES @ATOM 1 O1 1.4200 0.0000 0.0000 O.3 1 noname -0.3812 2 O2 -2.5133 2.7813 0.0000 O.3 1 noname -0.3815 3 C1 3.4233 -1.3388 0.0000 C.3 1 noname -0.0298 4 C2 -0.5100 1.4425 0.0000 C.3 1 noname -0.0060 5 C3 1.8933 -1.3388 0.0000 C.3 1 noname 0.0467 6 C4 0.0000 0.0000 0.0000 C.3 1 noname 0.0489 7 C5 3.9333 -2.7813 0.0000 C.3 1 noname -0.0540 8 C6 -2.0400 1.4425 0.0000 C.3 1 noname 0.0488 9 C7 5.4633 -2.7813 0.0000 C.3 1 noname -0.0653 10 C8 -3.9333 2.7813 0.0000 C.3 1 noname 0.0438 11 C9 -4.4433 4.2238 0.0000 C.3 1 noname -0.0416 12 H1 3.7867 -0.8250 0.8900 H 1 noname 0.0290 13 H2 3.7867 -0.8250 -0.8900 H 1 noname 0.0290 14 H3 -0.1467 1.9563 -0.8900 H 1 noname 0.0313 15 H4 -0.1467 1.9563 0.8900 H 1 noname 0.0313 16 H5 1.5300 -1.8526 -0.8900 H 1 noname 0.0566 17 H6 1.5300 -1.8526 0.8900 H 1 noname 0.0566 18 H7 -0.3633 -0.5138 -0.8900 H 1 noname 0.0567 19 H8 -0.3633 -0.5138 0.8900 H 1 noname 0.0567 20 H9 3.5700 -3.2951 -0.8900 H 1 noname 0.0264 21 H10 3.5700 -3.2951 0.8900 H 1 noname 0.0264 22 H11 -2.4033 0.9287 -0.8900 H 1 noname 0.0567 23 H12 -2.4033 0.9287 0.8900 H 1 noname 0.0567 24 H13 5.8267 -3.8089 0.0000 H 1 noname 0.0230 25 H14 5.8267 -2.2675 -0.8900 H 1 noname 0.0230 26 H15 5.8267 -2.2675 0.8900 H 1 noname 0.0230 27 H16 -4.2967 2.2675 -0.8900 H 1 noname 0.0563 28 H17 -4.2967 2.2675 0.8900 H 1 noname 0.0563 29 H18 -5.5333 4.2238 0.0000 H 1 noname 0.0254 30 H19 -4.0800 4.7376 -0.8900 H 1 noname 0.0254 31 H20 -4.0800 4.7376 0.8900 H 1 noname 0.0254 @BOND 1 1 5 1 2 1 6 1 3 2 8 1 4 2 10 1 5 3 5 1 6 3 7 1 7 3 12 1 8 3 13 1 9 4 6 1 10 4 8 1 11 4 14 1 12 4 15 1 13 5 16 1 14 5 17 1 15 6 18 1 16 6 19 1 17 7 9 1 18 7 20 1 19 7 21 1 20 8 22 1 21 8 23 1 22 9 24 1 23 9 25 1 24 9 26 1 25 10 11 1 26 10 27 1 27 10 28 1 28 11 29 1 29 11 30 1 30 11 31 1 @SUBSTRUCTURE 1 noname 1