@MOLECULE DB03064 41 41 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7830 -0.8224 0.7801 O.2 1 noname -0.2757 2 C1 -0.0019 -0.0177 0.2280 C.2 1 noname 0.0860 3 N1 1.4507 -0.0804 0.1172 N.3 1 noname 0.0854 4 C2 -0.3038 1.2023 -0.4579 C.2 1 noname 0.0670 5 C3 1.6921 0.4959 -1.2081 C.2 1 noname 0.0772 6 O2 -1.4012 1.9171 -0.2928 O.3 1 noname -0.2631 7 C4 0.6889 1.5040 -1.2850 C.2 1 noname 0.1016 8 O3 2.5570 0.1829 -2.0546 O.2 1 noname -0.2865 9 C5 0.7432 2.6614 -2.1231 C.3 1 noname -0.0202 10 C6 1.4186 3.8073 -1.3672 C.3 1 noname -0.0489 11 C7 1.4767 5.0456 -2.2639 C.3 1 noname -0.0530 12 C8 2.1521 6.1916 -1.5079 C.3 1 noname -0.0533 13 C9 2.2102 7.4299 -2.4047 C.3 1 noname -0.0533 14 C10 2.8856 8.5758 -1.6487 C.3 1 noname -0.0533 15 C11 2.9437 9.8141 -2.5455 C.3 1 noname -0.0533 16 C12 3.6191 10.9601 -1.7895 C.3 1 noname -0.0535 17 C13 3.6771 12.1983 -2.6863 C.3 1 noname -0.0561 18 C14 4.3525 13.3443 -1.9303 C.3 1 noname -0.0654 19 H1 2.1191 -0.4330 0.7874 H 1 noname 0.1408 20 H2 -1.5724 2.0287 0.6452 H 1 noname 0.2184 21 H3 1.3853 2.3872 -2.9602 H 1 noname 0.0318 22 H4 -0.2946 2.9428 -2.3017 H 1 noname 0.0318 23 H5 0.7691 4.0567 -0.5281 H 1 noname 0.0270 24 H6 2.4490 3.5010 -1.1865 H 1 noname 0.0270 25 H7 2.1262 4.7963 -3.1030 H 1 noname 0.0267 26 H8 0.4463 5.3519 -2.4445 H 1 noname 0.0267 27 H9 1.5026 6.4409 -0.6688 H 1 noname 0.0266 28 H10 3.1825 5.8853 -1.3273 H 1 noname 0.0266 29 H11 2.8597 7.1805 -3.2438 H 1 noname 0.0266 30 H12 1.1798 7.7362 -2.5853 H 1 noname 0.0266 31 H13 2.2361 8.8252 -0.8096 H 1 noname 0.0266 32 H14 3.9159 8.2695 -1.4681 H 1 noname 0.0266 33 H15 3.5931 9.5647 -3.3846 H 1 noname 0.0266 34 H16 1.9133 10.1204 -2.7261 H 1 noname 0.0266 35 H17 2.9696 11.2094 -0.9504 H 1 noname 0.0266 36 H18 4.6494 10.6537 -1.6089 H 1 noname 0.0266 37 H19 4.3266 11.9490 -3.5254 H 1 noname 0.0264 38 H20 2.6468 12.5046 -2.8669 H 1 noname 0.0264 39 H21 4.2551 13.1790 -0.8573 H 1 noname 0.0230 40 H22 5.4086 13.3833 -2.1975 H 1 noname 0.0230 41 H23 3.8751 14.2870 -2.1975 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 5 7 1 9 7 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 3 19 1 20 6 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 12 27 1 28 12 28 1 29 13 29 1 30 13 30 1 31 14 31 1 32 14 32 1 33 15 33 1 34 15 34 1 35 16 35 1 36 16 36 1 37 17 37 1 38 17 38 1 39 18 39 1 40 18 40 1 41 18 41 1 @SUBSTRUCTURE 1 noname 1