@MOLECULE DB07500 47 48 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4486 4.5229 0.0341 O.2 1 noname -0.2978 2 C1 -1.6878 3.2971 0.0847 C.2 1 noname 0.0706 3 C2 -0.9232 2.4084 -0.6621 C.2 1 noname -0.0030 4 C3 -2.6961 2.8328 0.8704 C.2 1 noname 0.0291 5 C4 -1.4865 1.2243 -1.1234 C.2 1 noname 0.0451 6 C5 0.4047 2.7038 -0.9477 C.2 1 noname 0.0029 7 C6 -3.4277 3.6832 1.5850 C.2 1 noname -0.0253 8 O2 -2.7762 0.9374 -0.8461 O.3 1 noname -0.2768 9 C7 -0.7219 0.3356 -1.8702 C.2 1 noname 0.0098 10 C8 1.1693 1.8151 -1.6945 C.2 1 noname -0.0230 11 C9 -4.4360 3.2190 2.3707 C.2 1 noname -0.0566 12 C10 0.6060 0.6310 -2.1558 C.2 1 noname 0.0293 13 C11 2.5641 2.1253 -1.9944 C.3 1 noname -0.0069 14 C12 -5.2006 4.1077 3.1175 C.2 1 noname -0.0402 15 C13 -4.7020 1.8558 2.4269 C.2 1 noname -0.0402 16 O3 1.3486 -0.2321 -2.8811 O.3 1 noname -0.2723 17 C14 2.6372 2.8497 -3.2252 C.2 1 noname -0.0809 18 C15 -6.2312 3.6332 3.9206 C.2 1 noname -0.0294 19 C16 -5.7326 1.3813 3.2300 C.2 1 noname -0.0294 20 C17 1.9885 -1.1535 -2.0105 C.3 1 noname 0.0423 21 C18 3.8175 3.2399 -3.6980 C.2 1 noname -0.0805 22 C19 -6.4972 2.2700 3.9768 C.2 1 noname -0.0009 23 C20 3.8907 3.9644 -4.9288 C.3 1 noname -0.0442 24 C21 5.0134 2.9350 -2.9756 C.3 1 noname -0.0442 25 O4 -7.4981 1.8092 4.7568 O.3 1 noname -0.2863 26 H1 -2.9204 1.7677 0.9280 H 1 noname 0.0663 27 H2 0.8464 3.6323 -0.5860 H 1 noname 0.0635 28 H3 -3.2035 4.7483 1.5273 H 1 noname 0.0630 29 H4 -2.9004 0.9098 0.1055 H 1 noname 0.2182 30 H5 -1.1636 -0.5929 -2.2319 H 1 noname 0.0678 31 H6 2.9168 2.8028 -1.2168 H 1 noname 0.0360 32 H7 3.0746 1.1773 -2.1641 H 1 noname 0.0360 33 H8 -4.9921 5.1766 3.0734 H 1 noname 0.0629 34 H9 -4.1025 1.1589 1.8413 H 1 noname 0.0629 35 H10 1.7645 3.1132 -3.8227 H 1 noname 0.0578 36 H11 -6.8308 4.3301 4.5062 H 1 noname 0.0650 37 H12 -5.9412 0.3124 3.2741 H 1 noname 0.0650 38 H13 1.7928 -0.8718 -0.9759 H 1 noname 0.0535 39 H14 1.6009 -2.1557 -2.1936 H 1 noname 0.0535 40 H15 3.0629 -1.1404 -2.1936 H 1 noname 0.0535 41 H16 3.9401 3.2624 -5.7612 H 1 noname 0.0276 42 H17 3.0054 4.5914 -5.0344 H 1 noname 0.0276 43 H18 4.7822 4.5914 -4.9288 H 1 noname 0.0276 44 H19 4.8142 2.9858 -1.9052 H 1 noname 0.0276 45 H20 5.3489 1.9311 -3.2356 H 1 noname 0.0276 46 H21 5.7886 3.6559 -3.2356 H 1 noname 0.0276 47 H22 -7.2604 1.9187 5.6804 H 1 noname 0.2181 @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 9 12 2 12 10 13 1 13 10 12 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 17 21 2 22 18 22 2 23 19 22 1 24 21 23 1 25 21 24 1 26 22 25 1 27 4 26 1 28 6 27 1 29 7 28 1 30 8 29 1 31 9 30 1 32 13 31 1 33 13 32 1 34 14 33 1 35 15 34 1 36 17 35 1 37 18 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 20 40 1 42 23 41 1 43 23 42 1 44 23 43 1 45 24 44 1 46 24 45 1 47 24 46 1 48 25 47 1 @SUBSTRUCTURE 1 noname 1