@MOLECULE DB02061 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1310 -0.0150 0.1105 O.3 1 noname -0.3413 2 C1 1.1116 0.5598 -0.3795 C.3 1 noname 0.1869 3 C2 -1.2863 0.8106 0.4301 C.3 1 noname 0.1124 4 O2 2.2263 -0.3120 -0.0917 O.3 1 noname -0.3409 5 C3 1.3681 2.0488 -0.0465 C.3 1 noname 0.1334 6 C4 -1.2930 2.2182 -0.2298 C.3 1 noname 0.1112 7 C5 -1.3986 0.8143 1.9627 C.3 1 noname 0.0722 8 C6 2.0292 -1.5779 -0.7547 C.3 1 noname 0.1179 9 O3 2.4010 2.5297 -0.8878 O.3 1 noname -0.3849 10 C7 0.0923 2.9295 -0.2444 C.3 1 noname 0.1134 11 O4 -1.7258 2.0441 -1.5771 O.3 1 noname -0.3874 12 O5 -1.5763 -0.5156 2.4276 O.3 1 noname -0.3934 13 C8 3.0717 -2.5789 -0.1911 C.3 1 noname 0.1138 14 C9 2.1137 -1.4972 -2.3226 C.3 1 noname 0.1128 15 O6 0.1100 3.8928 0.7887 O.3 1 noname -0.3873 16 O7 2.5012 -3.2956 0.8939 O.3 1 noname -0.3873 17 C10 3.8082 -3.5812 -1.1516 C.3 1 noname 0.1332 18 O8 3.4384 -1.7067 -2.8535 O.3 1 noname -0.3415 19 C11 1.1508 -2.5143 -2.9383 C.3 1 noname 0.0722 20 O9 5.0852 -3.8972 -0.6170 O.3 1 noname -0.3849 21 C12 3.9732 -3.0284 -2.5974 C.3 1 noname 0.1838 22 O10 1.2271 -2.4414 -4.3544 O.3 1 noname -0.3934 23 O11 5.3446 -3.0632 -2.9639 O.3 1 noname -0.3656 24 H1 0.9863 0.5185 -1.4615 H 1 noname 0.0951 25 H2 -2.1469 0.3241 -0.0291 H 1 noname 0.0657 26 H3 1.7396 2.1434 0.9739 H 1 noname 0.0682 27 H4 -2.0026 2.8623 0.2896 H 1 noname 0.0657 28 H5 -0.4417 1.1384 2.3719 H 1 noname 0.0591 29 H6 -2.3137 1.3405 2.2343 H 1 noname 0.0591 30 H7 1.0059 -1.8451 -0.4910 H 1 noname 0.0661 31 H8 3.1218 2.8653 -0.3498 H 1 noname 0.2108 32 H9 0.1640 3.4196 -1.2153 H 1 noname 0.0658 33 H10 -1.7891 1.1067 -1.7742 H 1 noname 0.2106 34 H11 -1.5771 -0.5217 3.3876 H 1 noname 0.2101 35 H12 3.8578 -1.9347 0.2028 H 1 noname 0.0658 36 H13 1.8982 -0.4802 -2.6502 H 1 noname 0.0657 37 H14 0.1245 3.4490 1.6398 H 1 noname 0.2106 38 H15 2.5852 -4.2385 0.7340 H 1 noname 0.2106 39 H16 3.2692 -4.5279 -1.1892 H 1 noname 0.0682 40 H17 1.5031 -3.5127 -2.6791 H 1 noname 0.0591 41 H18 0.1342 -2.2125 -2.6860 H 1 noname 0.0591 42 H19 5.0422 -3.8866 0.3419 H 1 noname 0.2108 43 H20 3.4063 -3.6479 -3.2923 H 1 noname 0.0949 44 H21 1.2468 -3.3288 -4.7199 H 1 noname 0.2101 45 H22 5.8872 -3.0770 -2.1720 H 1 noname 0.2134 @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 13 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 17 20 1 21 17 21 1 22 18 21 1 23 19 22 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 9 31 1 33 10 32 1 34 11 33 1 35 12 34 1 36 13 35 1 37 14 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 19 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