@MOLECULE DB04597 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 4.5027 0.4539 0.3487 O.2 1 noname -0.2336 2 C1 3.3215 0.1598 0.6327 C.2 1 noname 0.1661 3 O2 3.0513 -0.5409 1.7545 O.3 1 noname -0.2015 4 C2 2.1544 0.6045 -0.3133 C.3 1 noname 0.2543 5 O3 2.5352 1.3582 -1.5041 O.3 1 noname -0.3328 6 O4 1.0553 1.2985 0.3379 O.3 1 noname -0.3390 7 C3 1.6040 -0.7379 -0.8125 C.3 1 noname 0.0000 8 C4 2.9930 2.6831 -1.1517 C.3 1 noname 0.1186 9 C5 1.4010 2.6331 0.7883 C.3 1 noname 0.0797 10 C6 3.4697 3.5698 -2.3255 C.3 1 noname 0.1138 11 C7 1.9789 3.5267 -0.3262 C.3 1 noname 0.1132 12 O5 4.3393 2.8208 -3.1617 O.3 1 noname -0.3873 13 C8 4.2135 4.8250 -1.7980 C.3 1 noname 0.1332 14 O6 2.7168 4.6598 0.2189 O.3 1 noname -0.3415 15 O7 5.4112 4.4269 -1.1473 O.3 1 noname -0.3849 16 C9 3.2886 5.5581 -0.7807 C.3 1 noname 0.1838 17 O8 4.0215 6.5855 -0.1297 O.3 1 noname -0.3656 18 H1 3.0973 -1.4807 1.5636 H 1 noname 0.2215 19 H2 1.3468 -1.3652 0.0410 H 1 noname 0.0291 20 H3 0.7136 -0.5635 -1.4166 H 1 noname 0.0291 21 H4 2.3605 -1.2388 -1.4166 H 1 noname 0.0291 22 H5 3.8386 2.3386 -0.5565 H 1 noname 0.0661 23 H6 0.4536 3.0767 1.0947 H 1 noname 0.0596 24 H7 2.1941 2.4821 1.5206 H 1 noname 0.0596 25 H8 2.6315 3.8502 -2.9634 H 1 noname 0.0658 26 H9 1.1595 3.9483 -0.9083 H 1 noname 0.0657 27 H10 4.9391 2.3042 -2.6186 H 1 noname 0.2106 28 H11 4.5470 5.4767 -2.6056 H 1 noname 0.0682 29 H12 5.2874 4.4680 -0.1962 H 1 noname 0.2108 30 H13 2.4398 6.0301 -1.2755 H 1 noname 0.0949 31 H14 3.9457 6.4792 0.8214 H 1 noname 0.2134 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 4 7 1 7 8 5 1 8 6 9 1 9 8 10 1 10 8 11 1 11 9 11 1 12 10 12 1 13 10 13 1 14 11 14 1 15 13 15 1 16 13 16 1 17 14 16 1 18 16 17 1 19 3 18 1 20 7 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 15 29 1 31 16 30 1 32 17 31 1 @SUBSTRUCTURE 1 noname 1