@MOLECULE DB03159 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 3.7636 0.6905 -1.2588 O.3 1 noname -0.8404 2 C1 3.8817 1.8207 -0.5300 C.2 1 noname -0.0135 3 C2 5.0971 2.4935 -0.4829 C.2 1 noname -0.0576 4 C3 2.7879 2.3115 0.1734 C.2 1 noname -0.0532 5 C4 6.1909 2.0026 -1.1863 C.2 1 noname -0.0414 6 C5 5.2187 3.6571 0.2676 C.2 1 noname -0.0560 7 C6 1.5725 1.6387 0.1264 C.2 1 noname -0.0880 8 C7 2.9095 3.4752 0.9239 C.2 1 noname -0.0524 9 C8 7.4063 2.6754 -1.1392 C.2 1 noname -0.0488 10 C9 6.0693 0.8390 -1.9368 C.2 1 noname -0.0488 11 C10 4.1249 4.1480 0.9710 C.2 1 noname -0.0910 12 N1 1.4372 0.3040 -0.0383 N.3 1 noname -0.0625 13 C11 0.3191 2.2486 0.2429 C.2 1 noname -0.0199 14 C12 8.5001 2.1846 -1.8426 C.2 1 noname -0.0578 15 C13 7.1631 0.3481 -2.6402 C.2 1 noname -0.0578 16 C14 0.1251 0.0143 -0.0246 C.2 1 noname -0.0810 17 C15 -0.5976 1.2129 0.1089 C.2 1 noname -0.0220 18 C16 8.3785 1.0209 -2.5931 C.2 1 noname -0.0616 19 C17 -0.5266 -1.2554 -0.1396 C.2 1 noname -0.0328 20 C18 -2.0283 1.2488 0.0671 C.2 1 noname -0.0035 21 C19 -1.9534 -1.2386 -0.1172 C.2 1 noname -0.0136 22 C20 -2.6873 -0.0119 -0.0358 C.2 1 noname -0.0029 23 C21 -4.0466 -0.0498 -0.0572 C.2 1 noname 0.0007 24 N2 -4.6518 -1.1683 -0.1488 N.2 1 noname 0.1638 25 N3 -4.7341 1.0628 0.0163 N.3 1 noname -0.1009 26 H1 6.1718 4.1847 0.3045 H 1 noname 0.0628 27 H2 2.0518 3.8601 1.4755 H 1 noname 0.0629 28 H3 7.5017 3.5879 -0.5507 H 1 noname 0.0629 29 H4 5.1162 0.3114 -1.9737 H 1 noname 0.0629 30 H5 4.2203 5.0605 1.5595 H 1 noname 0.0623 31 H6 2.1876 -0.3623 -0.1521 H 1 noname 0.1528 32 H7 0.1029 3.3048 0.4036 H 1 noname 0.0649 33 H8 9.4532 2.7122 -1.8057 H 1 noname 0.0622 34 H9 7.0678 -0.5644 -3.2287 H 1 noname 0.0622 35 H10 9.2362 0.6360 -3.1447 H 1 noname 0.0622 36 H11 0.0336 -2.1852 -0.2389 H 1 noname 0.0642 37 H12 -2.5853 2.1846 0.1113 H 1 noname 0.0638 38 H13 -2.4946 -2.1836 -0.1632 H 1 noname 0.0632 39 H14 -5.6608 -1.1950 -0.1851 H 1 noname 0.2870 40 H15 -4.1222 -2.0276 -0.1851 H 1 noname 0.2870 41 H16 -4.2551 1.9515 0.0446 H 1 noname 0.1297 42 H17 -5.7433 1.0320 0.0446 H 1 noname 0.1297 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 2 9 5 10 1 10 6 11 2 11 7 12 1 12 7 13 2 13 8 11 1 14 9 14 1 15 10 15 2 16 12 16 1 17 13 17 1 18 14 18 2 19 15 18 1 20 16 19 1 21 16 17 2 22 17 20 1 23 19 21 2 24 20 22 2 25 21 22 1 26 22 23 1 27 23 24 2 28 23 25 1 29 6 26 1 30 8 27 1 31 9 28 1 32 10 29 1 33 11 30 1 34 12 31 1 35 13 32 1 36 14 33 1 37 15 34 1 38 18 35 1 39 19 36 1 40 20 37 1 41 21 38 1 42 24 39 1 43 24 40 1 44 25 41 1 45 25 42 1 @SUBSTRUCTURE 1 noname 1