@MOLECULE DB04116 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 1.2067 0.2239 1.5250 O.3 1 noname -0.3413 2 C1 1.6947 0.0882 0.1497 C.3 1 noname 0.1865 3 C2 0.7625 1.5037 2.0415 C.3 1 noname 0.1124 4 O2 2.6895 -0.9093 0.0726 O.3 1 noname -0.3470 5 C3 2.3673 1.3633 -0.4359 C.3 1 noname 0.1333 6 C4 0.4479 2.5679 0.9398 C.3 1 noname 0.1112 7 C5 1.8150 1.9288 3.0904 C.3 1 noname 0.0722 8 C6 2.1273 -2.2043 0.2994 C.3 1 noname 0.0790 9 O3 2.6244 1.1694 -1.8188 O.3 1 noname -0.3849 10 C7 1.4737 2.6177 -0.2317 C.3 1 noname 0.1134 11 O4 0.1703 3.8618 1.4818 O.3 1 noname -0.3874 12 O5 1.8770 0.9536 4.1208 O.3 1 noname -0.3934 13 C8 3.2910 -3.2227 0.4710 C.3 1 noname 0.1128 14 O6 2.3634 3.7178 -0.0872 O.3 1 noname -0.3873 15 O7 2.6954 -4.5458 0.6680 O.3 1 noname -0.3415 16 C9 4.2766 -2.7009 1.5686 C.3 1 noname 0.1112 17 C10 3.4623 -5.5186 1.4447 C.3 1 noname 0.1838 18 O8 5.6139 -2.9481 1.1600 O.3 1 noname -0.3874 19 C11 4.0063 -3.4204 2.9014 C.3 1 noname 0.1134 20 O9 2.6660 -6.6708 1.6788 O.3 1 noname -0.3656 21 C12 3.9659 -4.9576 2.7939 C.3 1 noname 0.1331 22 O10 2.7844 -2.9522 3.4528 O.3 1 noname -0.3873 23 O11 5.2537 -5.4858 3.0751 O.3 1 noname -0.3849 24 H1 0.8012 -0.2250 -0.3904 H 1 noname 0.0951 25 H2 -0.2072 1.3319 2.5086 H 1 noname 0.0657 26 H3 3.3493 1.5243 0.0090 H 1 noname 0.0682 27 H4 -0.5206 2.3131 0.5094 H 1 noname 0.0657 28 H5 2.7961 1.9087 2.6161 H 1 noname 0.0591 29 H6 1.4632 2.8388 3.5765 H 1 noname 0.0591 30 H7 1.5934 -2.1293 1.2467 H 1 noname 0.0596 31 H8 1.5855 -2.4517 -0.6135 H 1 noname 0.0596 32 H9 2.6598 0.2291 -2.0089 H 1 noname 0.2108 33 H10 0.8670 2.7811 -1.1224 H 1 noname 0.0658 34 H11 0.1801 3.8158 2.4407 H 1 noname 0.2106 35 H12 1.8536 0.0760 3.7325 H 1 noname 0.2101 36 H13 3.9017 -3.3941 -0.4154 H 1 noname 0.0657 37 H14 2.5057 3.8938 0.8458 H 1 noname 0.2106 38 H15 4.2175 -1.6198 1.6946 H 1 noname 0.0657 39 H16 4.2960 -5.8190 0.8101 H 1 noname 0.0949 40 H17 6.1714 -3.0511 1.9348 H 1 noname 0.2106 41 H18 4.7915 -3.1438 3.6050 H 1 noname 0.0658 42 H19 2.5714 -6.8077 2.6243 H 1 noname 0.2134 43 H20 3.2966 -5.3213 3.5736 H 1 noname 0.0682 44 H21 2.8371 -2.9724 4.4111 H 1 noname 0.2106 45 H22 5.3781 -5.5368 4.0256 H 1 noname 0.2108 @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 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 13 8 1 14 10 14 1 15 13 15 1 16 13 16 1 17 15 17 1 18 16 18 1 19 16 19 1 20 17 20 1 21 17 21 1 22 19 22 1 23 19 21 1 24 21 23 1 25 2 24 1 26 3 25 1 27 5 26 1 28 6 27 1 29 7 28 1 30 7 29 1 31 8 30 1 32 8 31 1 33 9 32 1 34 10 33 1 35 11 34 1 36 12 35 1 37 13 36 1 38 14 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 19 41 1 43 20 42 1 44 21 43 1 45 22 44 1 46 23 45 1 @SUBSTRUCTURE 1 noname 1