@MOLECULE DB07453 33 36 1 SMALL USER_CHARGES @ATOM 1 O1 2.0164 -1.0961 0.0282 O.2 1 noname -0.2943 2 C1 1.4032 -0.0069 0.0284 C.2 1 noname 0.0886 3 C2 -0.0024 -0.0162 0.1851 C.2 1 noname 0.0214 4 C3 2.1422 1.1931 -0.1286 C.2 1 noname 0.0701 5 C4 -0.6759 1.2489 0.2116 C.2 1 noname 0.0522 6 C5 -0.7040 -1.2401 0.2804 C.2 1 noname -0.0055 7 C6 1.4360 2.4140 -0.1554 C.2 1 noname 0.0086 8 O2 0.0682 2.4015 0.0144 O.3 1 noname -0.1947 9 C7 -2.0763 1.2682 0.4664 C.2 1 noname -0.0026 10 C8 -2.1104 -1.2331 0.4480 C.2 1 noname -0.0423 11 C9 2.1105 3.6136 -0.3503 C.2 1 noname -0.0276 12 C10 -2.7869 0.0061 0.5644 C.2 1 noname -0.0196 13 C11 -2.7715 2.4991 0.6684 C.2 1 noname -0.0341 14 C12 1.4055 4.8113 -0.3750 C.2 1 noname -0.0336 15 C13 3.4901 3.6156 -0.5205 C.2 1 noname -0.0336 16 C14 -4.1932 -0.0259 0.8200 C.2 1 noname -0.0427 17 C15 -4.1696 2.4550 0.9289 C.2 1 noname -0.0542 18 C16 2.0800 6.0110 -0.5699 C.2 1 noname -0.0527 19 C17 4.1646 4.8152 -0.7155 C.2 1 noname -0.0527 20 C18 -4.8700 1.2171 0.9824 C.2 1 noname -0.0561 21 C19 3.4596 6.0129 -0.7401 C.2 1 noname -0.0527 22 H1 3.2277 1.1773 -0.2265 H 1 noname 0.0691 23 H2 -0.1631 -2.1848 0.2248 H 1 noname 0.0631 24 H3 -2.6656 -2.1703 0.4869 H 1 noname 0.0629 25 H4 -2.2457 3.4528 0.6246 H 1 noname 0.0630 26 H5 0.3237 4.8098 -0.2415 H 1 noname 0.0629 27 H6 4.0429 2.6764 -0.5012 H 1 noname 0.0629 28 H7 -4.7335 -0.9700 0.8891 H 1 noname 0.0629 29 H8 -4.7134 3.3858 1.0903 H 1 noname 0.0622 30 H9 1.5272 6.9502 -0.5893 H 1 noname 0.0622 31 H10 5.2464 4.8168 -0.8490 H 1 noname 0.0622 32 H11 -5.9469 1.2211 1.1511 H 1 noname 0.0622 33 H12 3.9885 6.9536 -0.8930 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 5 8 1 8 5 9 1 9 6 10 2 10 7 11 1 11 7 8 1 12 9 12 1 13 9 13 2 14 10 12 1 15 11 14 2 16 11 15 1 17 12 16 2 18 13 17 1 19 14 18 1 20 15 19 2 21 16 20 1 22 17 20 2 23 18 21 2 24 19 21 1 25 4 22 1 26 6 23 1 27 10 24 1 28 13 25 1 29 14 26 1 30 15 27 1 31 16 28 1 32 17 29 1 33 18 30 1 34 19 31 1 35 20 32 1 36 21 33 1 @SUBSTRUCTURE 1 noname 1