@MOLECULE DB02743 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 0.4198 -0.2008 0.5156 O.3 1 noname -0.3413 2 C1 1.3656 -0.0604 -0.5720 C.3 1 noname 0.1869 3 C2 -0.9040 0.3885 0.4513 C.3 1 noname 0.1124 4 O2 1.3368 -1.1914 -1.4573 O.3 1 noname -0.3409 5 C3 1.2218 1.2073 -1.4424 C.3 1 noname 0.1334 6 C4 -1.3993 0.8084 -0.9778 C.3 1 noname 0.1112 7 C5 -1.8624 -0.5274 1.2372 C.3 1 noname 0.0722 8 C6 1.6245 -2.4401 -0.7836 C.3 1 noname 0.1179 9 O3 1.8489 2.2424 -0.7004 O.3 1 noname -0.3849 10 C7 -0.2565 1.5385 -1.7790 C.3 1 noname 0.1134 11 O4 -1.8836 -0.3114 -1.7164 O.3 1 noname -0.3874 12 O5 -1.4281 -0.6209 2.5859 O.3 1 noname -0.3934 13 C8 2.9679 -2.5205 0.0440 C.3 1 noname 0.1138 14 C9 1.4914 -3.5160 -1.9024 C.3 1 noname 0.1128 15 O6 -0.3910 1.2926 -3.1809 O.3 1 noname -0.3873 16 O7 3.8181 -1.4456 -0.3279 O.3 1 noname -0.3873 17 C10 3.7669 -3.8465 0.0089 C.3 1 noname 0.1332 18 O8 2.7924 -3.9335 -2.3863 O.3 1 noname -0.3415 19 C11 0.6742 -2.9460 -3.0635 C.3 1 noname 0.0722 20 O9 3.1954 -4.7679 0.9258 O.3 1 noname -0.3849 21 C12 3.7565 -4.4632 -1.4215 C.3 1 noname 0.1838 22 O10 0.5529 -3.9267 -4.0833 O.3 1 noname -0.3934 23 O11 5.0630 -4.3992 -1.9741 O.3 1 noname -0.3656 24 H1 2.3014 -0.0572 -0.0130 H 1 noname 0.0951 25 H2 -0.7895 1.3449 0.9614 H 1 noname 0.0657 26 H3 1.7493 1.1338 -2.3935 H 1 noname 0.0682 27 H4 -2.2888 1.4326 -0.8923 H 1 noname 0.0657 28 H5 -2.8371 -0.0415 1.2810 H 1 noname 0.0591 29 H6 -1.7741 -1.5366 0.8350 H 1 noname 0.0591 30 H7 0.8731 -2.5153 0.0023 H 1 noname 0.0661 31 H8 1.7451 2.0711 0.2385 H 1 noname 0.2108 32 H9 -0.4191 2.5950 -1.5656 H 1 noname 0.0658 33 H10 -2.1783 -0.9929 -1.1079 H 1 noname 0.2106 34 H11 -1.3485 -1.5451 2.8331 H 1 noname 0.2101 35 H12 2.7083 -2.3756 1.0927 H 1 noname 0.0658 36 H13 1.0346 -4.4257 -1.5127 H 1 noname 0.0657 37 H14 -0.4062 0.3460 -3.3397 H 1 noname 0.2106 38 H15 4.1567 -1.0175 0.4618 H 1 noname 0.2106 39 H16 4.7862 -3.6898 0.3620 H 1 noname 0.0682 40 H17 -0.3408 -2.7696 -2.7075 H 1 noname 0.0591 41 H18 1.2445 -2.1313 -3.5099 H 1 noname 0.0591 42 H19 3.3747 -4.4789 1.8235 H 1 noname 0.2108 43 H20 3.4523 -5.5072 -1.3466 H 1 noname 0.0949 44 H21 0.5994 -4.8022 -3.6924 H 1 noname 0.2101 45 H22 5.7092 -4.3675 -1.2649 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