@MOLECULE DB02047 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 4.1588 4.5570 0.5943 O.2 1 noname -0.2533 2 C1 3.1838 3.8089 0.8227 C.2 1 noname 0.1386 3 O2 3.1649 3.0455 1.9359 O.3 1 noname -0.2168 4 C2 2.0116 3.7586 -0.1594 C.3 1 noname 0.0671 5 C3 1.8603 2.3982 -0.6673 C.2 1 noname -0.0480 6 C4 0.7863 4.1620 0.5242 C.3 1 noname -0.0490 7 C5 1.3539 2.1853 -1.9441 C.2 1 noname -0.0491 8 C6 2.2226 1.3159 0.1260 C.2 1 noname -0.0491 9 C7 1.2098 0.8901 -2.4277 C.2 1 noname -0.0452 10 C8 2.0785 0.0207 -0.3575 C.2 1 noname -0.0452 11 C9 1.5721 -0.1922 -1.6343 C.2 1 noname -0.0401 12 C10 1.4281 -1.4874 -2.1178 C.2 1 noname -0.0409 13 C11 1.7904 -2.5697 -1.3245 C.2 1 noname -0.0477 14 C12 0.9217 -1.7003 -3.3947 C.2 1 noname -0.0477 15 C13 1.6463 -3.8649 -1.8080 C.2 1 noname -0.0576 16 C14 0.7776 -2.9955 -3.8782 C.2 1 noname -0.0576 17 C15 1.1399 -4.0778 -3.0849 C.2 1 noname -0.0607 18 H1 3.1691 2.1180 1.6880 H 1 noname 0.2213 19 H2 2.1618 4.4243 -1.0094 H 1 noname 0.0456 20 H3 0.9384 4.1120 1.6024 H 1 noname 0.0242 21 H4 0.5311 5.1830 0.2403 H 1 noname 0.0242 22 H5 -0.0255 3.4923 0.2403 H 1 noname 0.0242 23 H6 1.0698 3.0341 -2.5663 H 1 noname 0.0625 24 H7 2.6197 1.4828 1.1273 H 1 noname 0.0625 25 H8 0.8127 0.7232 -3.4289 H 1 noname 0.0629 26 H9 2.3627 -0.8281 0.2646 H 1 noname 0.0629 27 H10 2.1875 -2.4028 -0.3232 H 1 noname 0.0629 28 H11 0.6375 -0.8515 -4.0168 H 1 noname 0.0629 29 H12 1.9304 -4.7137 -1.1859 H 1 noname 0.0622 30 H13 0.3805 -3.1624 -4.8795 H 1 noname 0.0622 31 H14 1.0269 -5.0935 -3.4640 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 17 1 19 3 18 1 20 4 19 1 21 6 20 1 22 6 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 9 25 1 27 10 26 1 28 13 27 1 29 14 28 1 30 15 29 1 31 16 30 1 32 17 31 1 @SUBSTRUCTURE 1 noname 1