@MOLECULE DB06689 54 53 1 SMALL USER_CHARGES @ATOM 1 O1 6.4817 -8.5370 0.0000 O.2 1 noname -0.2559 2 C1 6.2523 -7.3082 0.0000 C.2 1 noname 0.1348 3 O2 7.2776 -6.4301 0.0000 O.3 1 noname -0.2189 4 C2 4.8753 -6.8227 0.0000 C.3 1 noname 0.0335 5 C3 4.8740 -5.2927 0.0000 C.3 1 noname -0.0439 6 C4 3.4311 -4.7840 0.0000 C.3 1 noname -0.0528 7 C5 3.4298 -3.2540 0.0000 C.3 1 noname -0.0533 8 C6 1.9869 -2.7452 0.0000 C.3 1 noname -0.0530 9 C7 1.9856 -1.2152 0.0000 C.3 1 noname -0.0498 10 C8 0.5427 -0.7064 0.0000 C.3 1 noname -0.0350 11 C9 0.5414 0.7236 0.0000 C.2 1 noname -0.0885 12 C10 -0.6109 1.3876 0.0000 C.2 1 noname -0.0885 13 C11 -1.8487 0.6716 0.0000 C.3 1 noname -0.0350 14 C12 -3.0125 1.6648 0.0000 C.3 1 noname -0.0498 15 C13 -4.3369 0.8987 0.0000 C.3 1 noname -0.0530 16 C14 -5.5006 1.8919 0.0000 C.3 1 noname -0.0533 17 C15 -6.8250 1.1258 0.0000 C.3 1 noname -0.0533 18 C16 -7.9888 2.1191 0.0000 C.3 1 noname -0.0535 19 C17 -9.3131 1.3529 0.0000 C.3 1 noname -0.0561 20 C18 -10.4769 2.3462 0.0000 C.3 1 noname -0.0654 21 H1 7.5207 -6.2219 0.9051 H 1 noname 0.2213 22 H2 4.4413 -7.1523 -0.9440 H 1 noname 0.0372 23 H3 4.4413 -7.1523 0.9440 H 1 noname 0.0372 24 H4 5.3188 -4.9777 0.9440 H 1 noname 0.0272 25 H5 5.3188 -4.9777 -0.9440 H 1 noname 0.0272 26 H6 2.9864 -5.0990 -0.9440 H 1 noname 0.0267 27 H7 2.9864 -5.0990 0.9440 H 1 noname 0.0267 28 H8 3.8745 -2.9389 0.9440 H 1 noname 0.0266 29 H9 3.8745 -2.9389 -0.9440 H 1 noname 0.0266 30 H10 1.5422 -3.0602 -0.9440 H 1 noname 0.0267 31 H11 1.5422 -3.0602 0.9440 H 1 noname 0.0267 32 H12 2.4303 -0.9002 0.9440 H 1 noname 0.0270 33 H13 2.4303 -0.9002 -0.9440 H 1 noname 0.0270 34 H14 0.0834 -0.9999 -0.9440 H 1 noname 0.0309 35 H15 0.0834 -0.9999 0.9440 H 1 noname 0.0309 36 H16 1.4489 1.3274 0.0000 H 1 noname 0.0572 37 H17 -0.5436 2.4755 0.0000 H 1 noname 0.0572 38 H18 -1.8723 0.1271 -0.9440 H 1 noname 0.0309 39 H19 -1.8723 0.1271 0.9440 H 1 noname 0.0309 40 H20 -2.9630 2.2075 0.9440 H 1 noname 0.0270 41 H21 -2.9630 2.2075 -0.9440 H 1 noname 0.0270 42 H22 -4.3864 0.3559 -0.9440 H 1 noname 0.0267 43 H23 -4.3864 0.3559 0.9440 H 1 noname 0.0267 44 H24 -5.4511 2.4347 0.9440 H 1 noname 0.0266 45 H25 -5.4511 2.4347 -0.9440 H 1 noname 0.0266 46 H26 -6.8746 0.5831 -0.9440 H 1 noname 0.0266 47 H27 -6.8746 0.5831 0.9440 H 1 noname 0.0266 48 H28 -7.9392 2.6618 0.9440 H 1 noname 0.0266 49 H29 -7.9392 2.6618 -0.9440 H 1 noname 0.0266 50 H30 -9.3627 0.8102 -0.9440 H 1 noname 0.0264 51 H31 -9.3627 0.8102 0.9440 H 1 noname 0.0264 52 H32 -10.7533 2.5820 1.0277 H 1 noname 0.0230 53 H33 -10.1755 3.2590 -0.5138 H 1 noname 0.0230 54 H34 -11.3310 1.9051 -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