@MOLECULE DB02776 54 53 1 SMALL USER_CHARGES @ATOM 1 S1 8.2500 -6.0245 0.0000 S 1 noname 0.0265 2 O1 8.4267 -6.5242 -1.4991 O.2 1 noname -0.1609 3 O2 9.6506 -6.0915 0.7495 O.2 1 noname -0.1609 4 O3 7.1368 -7.0156 0.7967 O.3 1 noname -0.1456 5 C1 7.6500 -4.3275 0.0000 C.3 1 noname 0.0822 6 C2 6.1200 -4.3275 0.0000 C.3 1 noname -0.0346 7 C3 5.6100 -2.8850 0.0000 C.3 1 noname -0.0520 8 C4 4.0800 -2.8850 0.0000 C.3 1 noname -0.0532 9 C5 3.5700 -1.4425 0.0000 C.3 1 noname -0.0533 10 C6 2.0400 -1.4425 0.0000 C.3 1 noname -0.0533 11 C7 1.5300 0.0000 0.0000 C.3 1 noname -0.0533 12 C8 0.0000 0.0000 0.0000 C.3 1 noname -0.0533 13 C9 -0.5100 1.4425 0.0000 C.3 1 noname -0.0533 14 C10 -2.0400 1.4425 0.0000 C.3 1 noname -0.0533 15 C11 -2.5500 2.8850 0.0000 C.3 1 noname -0.0533 16 C12 -4.0800 2.8850 0.0000 C.3 1 noname -0.0533 17 C13 -4.5900 4.3275 0.0000 C.3 1 noname -0.0533 18 C14 -6.1200 4.3275 0.0000 C.3 1 noname -0.0535 19 C15 -6.6300 5.7700 0.0000 C.3 1 noname -0.0561 20 C16 -8.1600 5.7700 0.0000 C.3 1 noname -0.0654 21 H1 7.2447 -6.9196 1.7457 H 1 noname 0.2384 22 H2 7.9119 -3.8496 0.9440 H 1 noname 0.0487 23 H3 7.9119 -3.8496 -0.9440 H 1 noname 0.0487 24 H4 5.8053 -4.7725 -0.9440 H 1 noname 0.0280 25 H5 5.8053 -4.7725 0.9440 H 1 noname 0.0280 26 H6 5.9247 -2.4400 0.9440 H 1 noname 0.0267 27 H7 5.9247 -2.4400 -0.9440 H 1 noname 0.0267 28 H8 3.7653 -3.3300 -0.9440 H 1 noname 0.0266 29 H9 3.7653 -3.3300 0.9440 H 1 noname 0.0266 30 H10 3.8847 -0.9975 0.9440 H 1 noname 0.0266 31 H11 3.8847 -0.9975 -0.9440 H 1 noname 0.0266 32 H12 1.7253 -1.8875 -0.9440 H 1 noname 0.0266 33 H13 1.7253 -1.8875 0.9440 H 1 noname 0.0266 34 H14 1.8447 0.4450 0.9440 H 1 noname 0.0266 35 H15 1.8447 0.4450 -0.9440 H 1 noname 0.0266 36 H16 -0.3147 -0.4450 -0.9440 H 1 noname 0.0266 37 H17 -0.3147 -0.4450 0.9440 H 1 noname 0.0266 38 H18 -0.1953 1.8875 0.9440 H 1 noname 0.0266 39 H19 -0.1953 1.8875 -0.9440 H 1 noname 0.0266 40 H20 -2.3547 0.9975 -0.9440 H 1 noname 0.0266 41 H21 -2.3547 0.9975 0.9440 H 1 noname 0.0266 42 H22 -2.2353 3.3300 0.9440 H 1 noname 0.0266 43 H23 -2.2353 3.3300 -0.9440 H 1 noname 0.0266 44 H24 -4.3947 2.4400 -0.9440 H 1 noname 0.0266 45 H25 -4.3947 2.4400 0.9440 H 1 noname 0.0266 46 H26 -4.2753 4.7725 0.9440 H 1 noname 0.0266 47 H27 -4.2753 4.7725 -0.9440 H 1 noname 0.0266 48 H28 -6.4347 3.8825 -0.9440 H 1 noname 0.0266 49 H29 -6.4347 3.8825 0.9440 H 1 noname 0.0266 50 H30 -6.3153 6.2150 0.9440 H 1 noname 0.0264 51 H31 -6.3153 6.2150 -0.9440 H 1 noname 0.0264 52 H32 -8.5233 5.7700 1.0277 H 1 noname 0.0230 53 H33 -8.5233 6.6600 -0.5138 H 1 noname 0.0230 54 H34 -8.5233 4.8800 -0.5138 H 1 noname 0.0230 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 4 21 1 21 5 22 1 22 5 23 1 23 6 24 1 24 6 25 1 25 7 26 1 26 7 27 1 27 8 28 1 28 8 29 1 29 9 30 1 30 9 31 1 31 10 32 1 32 10 33 1 33 11 34 1 34 11 35 1 35 12 36 1 36 12 37 1 37 13 38 1 38 13 39 1 39 14 40 1 40 14 41 1 41 15 42 1 42 15 43 1 43 16 44 1 44 16 45 1 45 17 46 1 46 17 47 1 47 18 48 1 48 18 49 1 49 19 50 1 50 19 51 1 51 20 52 1 52 20 53 1 53 20 54 1 @SUBSTRUCTURE 1 noname 1