@MOLECULE DB03671 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4010 0.0171 -4.8148 O.2 1 noname -0.2604 2 C1 -0.8933 -0.8023 -4.0189 C.2 1 noname 0.0973 3 O2 -0.8174 -2.2153 -4.1788 O.3 1 noname -0.2063 4 C2 -0.2818 -0.5138 -2.7844 C.2 1 noname 0.0640 5 C3 -0.1694 -2.7368 -3.0074 C.3 1 noname 0.0786 6 C4 0.1467 -1.6101 -2.1932 C.2 1 noname 0.0001 7 C5 0.7935 -1.5828 -0.8989 C.3 1 noname -0.0067 8 C6 2.2809 -2.0336 -0.6192 C.3 1 noname 0.0292 9 C7 -0.0936 -2.0247 0.2740 C.3 1 noname -0.0431 10 C8 2.3081 -2.0119 0.9711 C.3 1 noname 0.0763 11 C9 3.3178 -1.0492 -1.2711 C.3 1 noname 0.0631 12 C10 2.5821 -3.4409 -1.2319 C.3 1 noname -0.0538 13 C11 0.8740 -2.4755 1.3686 C.3 1 noname -0.0226 14 O3 3.1972 -2.9778 1.5426 O.3 1 noname -0.3888 15 C12 2.8547 -0.6904 1.6702 C.3 1 noname -0.0083 16 O4 4.6904 -1.3872 -1.0372 O.3 1 noname -0.3923 17 C13 3.1884 0.3978 -0.7562 C.3 1 noname -0.0226 18 C14 2.9809 0.6030 0.7897 C.3 1 noname -0.0277 19 C15 2.1939 -0.2735 3.0188 C.3 1 noname -0.0471 20 C16 3.7702 1.8093 1.4709 C.3 1 noname -0.0262 21 C17 3.0041 0.7396 3.8549 C.3 1 noname -0.0494 22 C18 3.7759 1.8429 3.0753 C.3 1 noname -0.0332 23 C19 3.1950 3.1164 0.8172 C.3 1 noname -0.0448 24 C20 5.2861 1.7926 1.1430 C.3 1 noname -0.0591 25 C21 3.4480 3.2133 3.7514 C.3 1 noname -0.0236 26 C22 1.9796 3.7128 1.5816 C.3 1 noname -0.0264 27 C23 2.2640 3.9892 3.0899 C.3 1 noname 0.0544 28 O5 2.4751 5.3866 3.2600 O.3 1 noname -0.3930 29 H1 -0.1520 0.4677 -2.3285 H 1 noname 0.0687 30 H2 -0.9013 -3.3349 -2.4646 H 1 noname 0.0621 31 H3 0.7731 -3.1838 -3.3236 H 1 noname 0.0621 32 H4 0.8475 -0.5098 -1.0832 H 1 noname 0.0357 33 H5 -0.6193 -1.1437 0.6421 H 1 noname 0.0274 34 H6 -0.6568 -2.9005 -0.0482 H 1 noname 0.0274 35 H7 3.1595 -1.1449 -2.3453 H 1 noname 0.0607 36 H8 2.7364 -4.1615 -0.4287 H 1 noname 0.0238 37 H9 1.7397 -3.7573 -1.8470 H 1 noname 0.0238 38 H10 3.4803 -3.3848 -1.8470 H 1 noname 0.0238 39 H11 0.5967 -1.9358 2.2741 H 1 noname 0.0296 40 H12 0.8704 -3.5654 1.3611 H 1 noname 0.0296 41 H13 3.1512 -2.9279 2.5002 H 1 noname 0.2108 42 H14 3.8603 -1.0519 1.8850 H 1 noname 0.0335 43 H15 4.8535 -1.4273 -0.0920 H 1 noname 0.2104 44 H16 4.1502 0.8574 -0.9838 H 1 noname 0.0296 45 H17 2.2794 0.7757 -1.2241 H 1 noname 0.0296 46 H18 1.9477 0.9497 0.7709 H 1 noname 0.0313 47 H19 1.2728 0.2438 2.7504 H 1 noname 0.0270 48 H20 2.1537 -1.1803 3.6223 H 1 noname 0.0270 49 H21 2.2614 1.2728 4.4483 H 1 noname 0.0270 50 H22 3.7727 0.1457 4.3494 H 1 noname 0.0270 51 H23 4.8332 1.6194 3.2175 H 1 noname 0.0309 52 H24 3.9851 3.8637 0.8910 H 1 noname 0.0273 53 H25 2.8128 2.8221 -0.1602 H 1 noname 0.0273 54 H26 5.8585 1.7862 2.0706 H 1 noname 0.0236 55 H27 5.5227 0.8999 0.5639 H 1 noname 0.0236 56 H28 5.5424 2.6798 0.5639 H 1 noname 0.0236 57 H29 3.1163 2.9729 4.7615 H 1 noname 0.0296 58 H30 4.3300 3.8358 3.6011 H 1 noname 0.0296 59 H31 1.7926 4.6865 1.1289 H 1 noname 0.0293 60 H32 1.2076 2.9437 1.5585 H 1 noname 0.0293 61 H33 1.3642 3.7096 3.6381 H 1 noname 0.0600 62 H34 2.5064 5.5938 4.1968 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 6 1 7 7 6 1 8 7 8 1 9 7 9 1 10 8 10 1 11 8 11 1 12 8 12 1 13 9 13 1 14 10 14 1 15 10 15 1 16 10 13 1 17 11 16 1 18 11 17 1 19 15 18 1 20 15 19 1 21 18 17 1 22 18 20 1 23 19 21 1 24 20 22 1 25 20 23 1 26 20 24 1 27 21 22 1 28 22 25 1 29 23 26 1 30 25 27 1 31 26 27 1 32 27 28 1 33 4 29 1 34 5 30 1 35 5 31 1 36 7 32 1 37 9 33 1 38 9 34 1 39 11 35 1 40 12 36 1 41 12 37 1 42 12 38 1 43 13 39 1 44 13 40 1 45 14 41 1 46 15 42 1 47 16 43 1 48 17 44 1 49 17 45 1 50 18 46 1 51 19 47 1 52 19 48 1 53 21 49 1 54 21 50 1 55 22 51 1 56 23 52 1 57 23 53 1 58 24 54 1 59 24 55 1 60 24 56 1 61 25 57 1 62 25 58 1 63 26 59 1 64 26 60 1 65 27 61 1 66 28 62 1 @SUBSTRUCTURE 1 noname 1