@MOLECULE DB04248 66 68 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2370 -4.9133 -3.1663 O.3 1 noname -0.3413 2 C1 0.1390 -4.7541 -4.5580 C.3 1 noname 0.1869 3 C2 -0.0886 -3.8219 -2.2262 C.3 1 noname 0.1128 4 O2 -0.9548 -4.3385 -5.3841 O.3 1 noname -0.3409 5 C3 1.2723 -3.7521 -4.8533 C.3 1 noname 0.1334 6 C4 0.0513 -2.3880 -2.8223 C.3 1 noname 0.1179 7 C5 -1.1401 -3.9989 -1.1340 C.3 1 noname 0.0722 8 C6 -2.0987 -5.2251 -5.4401 C.3 1 noname 0.1179 9 O3 2.5692 -4.3441 -4.7305 O.3 1 noname -0.3849 10 C7 1.1901 -2.4960 -3.9243 C.3 1 noname 0.1138 11 O4 -1.1956 -1.8946 -3.3381 O.3 1 noname -0.3409 12 O5 -2.4353 -3.9747 -1.7156 O.3 1 noname -0.3934 13 C8 -1.7466 -6.7018 -5.9107 C.3 1 noname 0.1138 14 C9 -3.3087 -4.6453 -6.2655 C.3 1 noname 0.1128 15 O6 1.2595 -1.3661 -4.7969 O.3 1 noname -0.3873 16 C10 -1.2801 -0.4817 -3.1762 C.3 1 noname 0.1869 17 O7 -0.5509 -6.7156 -6.6818 O.3 1 noname -0.3873 18 C11 -2.7956 -7.4705 -6.7433 C.3 1 noname 0.1332 19 O8 -3.2771 -5.1034 -7.6283 O.3 1 noname -0.3415 20 C12 -3.4403 -3.1147 -6.2723 C.3 1 noname 0.0722 21 O9 -1.1985 0.1835 -4.4219 O.3 1 noname -0.3413 22 C13 -0.1458 -0.0037 -2.2676 C.3 1 noname 0.1334 23 O10 -3.7252 -8.0820 -5.8557 O.3 1 noname -0.3849 24 C14 -3.5338 -6.5307 -7.7503 C.3 1 noname 0.1838 25 O11 -3.6076 -2.6481 -4.9416 O.3 1 noname -0.3934 26 C15 -1.3129 1.5842 -4.2190 C.3 1 noname 0.1124 27 O12 -0.2277 -0.6714 -1.0170 O.3 1 noname -0.3849 28 C16 -0.2690 1.5056 -2.0489 C.3 1 noname 0.1134 29 O13 -3.1256 -6.9073 -9.0551 O.3 1 noname -0.3656 30 C17 -1.3394 2.0869 -2.8054 C.3 1 noname 0.1112 31 C18 -0.2084 2.3039 -4.9955 C.3 1 noname 0.0722 32 O14 0.9545 2.1359 -2.3984 O.3 1 noname -0.3873 33 O15 -1.2071 3.5007 -2.8032 O.3 1 noname -0.3874 34 O16 -0.3370 2.0141 -6.3797 O.3 1 noname -0.3934 35 H1 0.4146 -5.7851 -4.7797 H 1 noname 0.0951 36 H2 0.9065 -3.9772 -1.8093 H 1 noname 0.0657 37 H3 1.2086 -3.4873 -5.9087 H 1 noname 0.0682 38 H4 0.2333 -1.6184 -2.0722 H 1 noname 0.0661 39 H5 -1.0267 -4.9992 -0.7161 H 1 noname 0.0591 40 H6 -1.0974 -3.1273 -0.4809 H 1 noname 0.0591 41 H7 -2.3438 -5.2162 -4.3780 H 1 noname 0.0661 42 H8 2.7887 -4.4442 -3.8013 H 1 noname 0.2108 43 H9 2.0793 -2.4797 -3.2941 H 1 noname 0.0658 44 H10 -3.0978 -3.9624 -1.0209 H 1 noname 0.2101 45 H11 -1.5800 -7.2646 -4.9922 H 1 noname 0.0658 46 H12 -4.2178 -5.0490 -5.8198 H 1 noname 0.0657 47 H13 1.3090 -0.5617 -4.2754 H 1 noname 0.2106 48 H14 -2.2792 -0.2744 -2.7928 H 1 noname 0.0951 49 H15 0.2085 -6.7243 -6.0945 H 1 noname 0.2106 50 H16 -2.3296 -8.2966 -7.2805 H 1 noname 0.0682 51 H17 -2.4927 -2.6945 -6.6093 H 1 noname 0.0591 52 H18 -4.3652 -2.8564 -6.7881 H 1 noname 0.0591 53 H19 0.8296 -0.2685 -2.6757 H 1 noname 0.0682 54 H20 -3.4627 -7.9093 -4.9486 H 1 noname 0.2108 55 H21 -4.6121 -6.6161 -7.6151 H 1 noname 0.0949 56 H22 -3.6825 -3.3978 -4.3467 H 1 noname 0.2101 57 H23 -2.3271 1.7360 -4.5882 H 1 noname 0.0657 58 H24 -0.2183 -1.6207 -1.1599 H 1 noname 0.2108 59 H25 -0.4863 1.7396 -1.0067 H 1 noname 0.0658 60 H26 -3.1052 -7.8648 -9.1202 H 1 noname 0.2134 61 H27 -2.2755 1.8358 -2.3066 H 1 noname 0.0657 62 H28 -0.3771 3.3771 -4.9062 H 1 noname 0.0591 63 H29 0.7485 1.8759 -4.6965 H 1 noname 0.0591 64 H30 1.4283 2.3800 -1.6000 H 1 noname 0.2106 65 H31 -1.1775 3.8180 -1.8976 H 1 noname 0.2106 66 H32 -0.3489 1.0628 -6.5077 H 1 noname 0.2101 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 8 4 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 8 13 1 14 8 14 1 15 10 15 1 16 16 11 1 17 13 17 1 18 13 18 1 19 14 19 1 20 14 20 1 21 16 21 1 22 16 22 1 23 18 23 1 24 18 24 1 25 19 24 1 26 20 25 1 27 21 26 1 28 22 27 1 29 22 28 1 30 24 29 1 31 26 30 1 32 26 31 1 33 28 32 1 34 28 30 1 35 30 33 1 36 31 34 1 37 2 35 1 38 3 36 1 39 5 37 1 40 6 38 1 41 7 39 1 42 7 40 1 43 8 41 1 44 9 42 1 45 10 43 1 46 12 44 1 47 13 45 1 48 14 46 1 49 15 47 1 50 16 48 1 51 17 49 1 52 18 50 1 53 20 51 1 54 20 52 1 55 22 53 1 56 23 54 1 57 24 55 1 58 25 56 1 59 26 57 1 60 27 58 1 61 28 59 1 62 29 60 1 63 30 61 1 64 31 62 1 65 31 63 1 66 32 64 1 67 33 65 1 68 34 66 1 @SUBSTRUCTURE 1 noname 1