@MOLECULE DB04224 54 53 1 SMALL USER_CHARGES @ATOM 1 O1 9.2656 -5.9324 0.0000 O.2 1 noname -0.2559 2 C1 8.0367 -5.7040 0.0000 C.2 1 noname 0.1348 3 O2 7.1594 -6.7301 0.0000 O.3 1 noname -0.2189 4 C2 7.5500 -4.3275 0.0000 C.3 1 noname 0.0335 5 C3 6.0200 -4.3275 0.0000 C.3 1 noname -0.0439 6 C4 5.5100 -2.8850 0.0000 C.3 1 noname -0.0528 7 C5 3.9800 -2.8850 0.0000 C.3 1 noname -0.0533 8 C6 3.4700 -1.4425 0.0000 C.3 1 noname -0.0530 9 C7 1.9400 -1.4425 0.0000 C.3 1 noname -0.0498 10 C8 1.4300 0.0000 0.0000 C.3 1 noname -0.0350 11 C9 0.0000 0.0000 0.0000 C.2 1 noname -0.0885 12 C10 -0.6650 1.1518 0.0000 C.2 1 noname -0.0885 13 C11 -2.0950 1.1518 0.0000 C.3 1 noname -0.0350 14 C12 -2.6050 2.5943 0.0000 C.3 1 noname -0.0498 15 C13 -4.1350 2.5943 0.0000 C.3 1 noname -0.0530 16 C14 -4.6450 4.0368 0.0000 C.3 1 noname -0.0533 17 C15 -6.1750 4.0368 0.0000 C.3 1 noname -0.0533 18 C16 -6.6850 5.4793 0.0000 C.3 1 noname -0.0535 19 C17 -8.2150 5.4793 0.0000 C.3 1 noname -0.0561 20 C18 -8.7250 6.9218 0.0000 C.3 1 noname -0.0654 21 H1 6.9515 -6.9733 0.9051 H 1 noname 0.2213 22 H2 7.8792 -3.8932 0.9440 H 1 noname 0.0372 23 H3 7.8792 -3.8932 -0.9440 H 1 noname 0.0372 24 H4 5.7053 -4.7725 -0.9440 H 1 noname 0.0272 25 H5 5.7053 -4.7725 0.9440 H 1 noname 0.0272 26 H6 5.8247 -2.4400 0.9440 H 1 noname 0.0267 27 H7 5.8247 -2.4400 -0.9440 H 1 noname 0.0267 28 H8 3.6653 -3.3300 -0.9440 H 1 noname 0.0266 29 H9 3.6653 -3.3300 0.9440 H 1 noname 0.0266 30 H10 3.7847 -0.9975 0.9440 H 1 noname 0.0267 31 H11 3.7847 -0.9975 -0.9440 H 1 noname 0.0267 32 H12 1.6253 -1.8875 -0.9440 H 1 noname 0.0270 33 H13 1.6253 -1.8875 0.9440 H 1 noname 0.0270 34 H14 1.7231 0.4595 0.9440 H 1 noname 0.0309 35 H15 1.7231 0.4595 -0.9440 H 1 noname 0.0309 36 H16 -0.6031 -0.9080 0.0000 H 1 noname 0.0572 37 H17 -0.0619 2.0598 0.0000 H 1 noname 0.0572 38 H18 -2.3881 0.6923 -0.9440 H 1 noname 0.0309 39 H19 -2.3881 0.6923 0.9440 H 1 noname 0.0309 40 H20 -2.2903 3.0393 0.9440 H 1 noname 0.0270 41 H21 -2.2903 3.0393 -0.9440 H 1 noname 0.0270 42 H22 -4.4497 2.1493 -0.9440 H 1 noname 0.0267 43 H23 -4.4497 2.1493 0.9440 H 1 noname 0.0267 44 H24 -4.3303 4.4818 0.9440 H 1 noname 0.0266 45 H25 -4.3303 4.4818 -0.9440 H 1 noname 0.0266 46 H26 -6.4897 3.5918 -0.9440 H 1 noname 0.0266 47 H27 -6.4897 3.5918 0.9440 H 1 noname 0.0266 48 H28 -6.3703 5.9243 0.9440 H 1 noname 0.0266 49 H29 -6.3703 5.9243 -0.9440 H 1 noname 0.0266 50 H30 -8.5297 5.0343 -0.9440 H 1 noname 0.0264 51 H31 -8.5297 5.0343 0.9440 H 1 noname 0.0264 52 H32 -8.8461 7.2644 1.0277 H 1 noname 0.0230 53 H33 -8.0070 7.5610 -0.5138 H 1 noname 0.0230 54 H34 -9.6852 6.9677 -0.5138 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 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 2 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 3 21 1 21 4 22 1 22 4 23 1 23 5 24 1 24 5 25 1 25 6 26 1 26 6 27 1 27 7 28 1 28 7 29 1 29 8 30 1 30 8 31 1 31 9 32 1 32 9 33 1 33 10 34 1 34 10 35 1 35 11 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