@MOLECULE DB04747 50 49 1 SMALL USER_CHARGES @ATOM 1 O1 9.4468 -5.6909 0.0000 O.2 1 noname -0.2559 2 C1 8.2107 -5.5052 0.0000 C.2 1 noname 0.1348 3 O2 7.3695 -6.5611 0.0000 O.3 1 noname -0.2189 4 C2 7.6767 -4.1464 0.0000 C.3 1 noname 0.0335 5 C3 6.1476 -4.1994 0.0000 C.3 1 noname -0.0439 6 C4 5.5879 -2.7754 0.0000 C.3 1 noname -0.0528 7 C5 4.0588 -2.8284 0.0000 C.3 1 noname -0.0533 8 C6 3.4992 -1.4044 0.0000 C.3 1 noname -0.0533 9 C7 1.9701 -1.4574 0.0000 C.3 1 noname -0.0533 10 C8 1.4104 -0.0335 0.0000 C.3 1 noname -0.0530 11 C9 -0.1186 -0.0865 0.0000 C.3 1 noname -0.0498 12 C10 -0.6783 1.3375 0.0000 C.3 1 noname -0.0347 13 C11 -2.1074 1.2880 0.0000 C.2 1 noname -0.0778 14 C12 -2.8119 2.4161 0.0000 C.2 1 noname -0.0705 15 C13 -4.1411 2.3700 0.0000 C.2 1 noname -0.0649 16 C14 -4.8456 3.4981 0.0000 C.2 1 noname -0.0649 17 C15 -6.1748 3.4520 0.0000 C.2 1 noname -0.0706 18 C16 -6.8793 4.5801 0.0000 C.2 1 noname -0.0780 19 C17 -6.2076 5.8426 0.0000 C.3 1 noname -0.0376 20 C18 -7.2415 6.9704 0.0000 C.3 1 noname -0.0619 21 H1 7.1701 -6.8114 0.9051 H 1 noname 0.2213 22 H2 7.9906 -3.7009 0.9440 H 1 noname 0.0372 23 H3 7.9906 -3.7009 -0.9440 H 1 noname 0.0372 24 H4 5.8485 -4.6550 -0.9440 H 1 noname 0.0272 25 H5 5.8485 -4.6550 0.9440 H 1 noname 0.0272 26 H6 5.8870 -2.3198 0.9440 H 1 noname 0.0267 27 H7 5.8870 -2.3198 -0.9440 H 1 noname 0.0267 28 H8 3.7598 -3.2840 -0.9440 H 1 noname 0.0266 29 H9 3.7598 -3.2840 0.9440 H 1 noname 0.0266 30 H10 3.7982 -0.9488 0.9440 H 1 noname 0.0266 31 H11 3.7982 -0.9488 -0.9440 H 1 noname 0.0266 32 H12 1.6710 -1.9131 -0.9440 H 1 noname 0.0266 33 H13 1.6710 -1.9131 0.9440 H 1 noname 0.0266 34 H14 1.7095 0.4222 0.9440 H 1 noname 0.0267 35 H15 1.7095 0.4222 -0.9440 H 1 noname 0.0267 36 H16 -0.4177 -0.5421 -0.9440 H 1 noname 0.0270 37 H17 -0.4177 -0.5421 0.9440 H 1 noname 0.0270 38 H18 -0.4013 1.8069 0.9440 H 1 noname 0.0309 39 H19 -0.4013 1.8069 -0.9440 H 1 noname 0.0309 40 H20 -2.6787 0.3597 0.0000 H 1 noname 0.0575 41 H21 -2.2999 3.3784 0.0000 H 1 noname 0.0619 42 H22 -4.6531 1.4077 0.0000 H 1 noname 0.0622 43 H23 -4.3336 4.4604 0.0000 H 1 noname 0.0622 44 H24 -6.6868 2.4898 0.0000 H 1 noname 0.0619 45 H25 -7.9642 4.4742 0.0000 H 1 noname 0.0575 46 H26 -5.6643 5.8855 0.9440 H 1 noname 0.0307 47 H27 -5.6643 5.8855 -0.9440 H 1 noname 0.0307 48 H28 -7.4871 7.2382 1.0277 H 1 noname 0.0233 49 H29 -6.8311 7.8396 -0.5138 H 1 noname 0.0233 50 H30 -8.1431 6.6368 -0.5138 H 1 noname 0.0233 @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 1 12 12 13 1 13 13 14 2 14 14 15 1 15 15 16 2 16 16 17 1 17 17 18 2 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 11 37 1 37 12 38 1 38 12 39 1 39 13 40 1 40 14 41 1 41 15 42 1 42 16 43 1 43 17 44 1 44 18 45 1 45 19 46 1 46 19 47 1 47 20 48 1 48 20 49 1 49 20 50 1 @SUBSTRUCTURE 1 noname 1