@MOLECULE DB07020 42 46 1 SMALL USER_CHARGES @ATOM 1 O1 -5.4711 4.0460 -1.1496 O.2 1 noname -0.2631 2 C1 -5.4463 4.2371 0.0854 C.2 1 noname 0.1243 3 N1 -4.8347 3.3022 0.9595 N.3 1 noname -0.1303 4 C2 -6.0460 5.4307 0.6765 C.2 1 noname 0.0829 5 C3 -3.7879 2.5098 0.6682 C.2 1 noname -0.0120 6 O2 -6.4853 6.4117 -0.1358 O.3 1 noname -0.3324 7 C4 -6.2899 5.7662 2.0038 C.2 1 noname 0.0398 8 C5 -2.6679 2.9738 -0.0921 C.2 1 noname -0.0047 9 C6 -3.8470 1.1507 1.0886 C.2 1 noname -0.0226 10 C7 -7.0034 7.4023 0.6215 C.2 1 noname 0.0589 11 C8 -6.8880 7.0221 1.9555 C.2 1 noname 0.0129 12 C9 -1.6490 2.0559 -0.4580 C.2 1 noname -0.0202 13 C10 -2.8491 0.2027 0.7336 C.2 1 noname -0.0442 14 C11 -0.5508 2.5683 -1.2082 C.2 1 noname 0.0440 15 C12 -1.7536 0.6688 -0.0528 C.2 1 noname -0.0299 16 N2 -0.5911 3.5644 -2.1318 N.2 1 noname -0.3046 17 C13 0.7951 2.2180 -1.0970 C.2 1 noname 0.0211 18 N3 0.5928 3.8088 -2.6294 N.3 1 noname -0.0242 19 C14 1.4802 2.9989 -2.0373 C.2 1 noname -0.0378 20 C15 1.4710 1.3515 -0.2096 C.2 1 noname 0.0172 21 C16 2.8787 2.9179 -2.2456 C.2 1 noname -0.0205 22 C17 2.8985 1.3216 -0.3239 C.2 1 noname -0.0063 23 C18 3.5727 2.0526 -1.3521 C.2 1 noname -0.0048 24 C19 3.6454 0.6787 0.6920 C.2 1 noname 0.0894 25 N4 4.9633 0.4061 0.6662 N.2 1 noname -0.2830 26 N5 3.1923 0.3648 1.9191 N.2 1 noname -0.1855 27 N6 5.3154 -0.0309 1.8306 N.3 1 noname -0.0100 28 C20 4.2414 -0.0658 2.6306 C.2 1 noname -0.0112 29 H1 -5.1858 3.1871 1.8995 H 1 noname 0.1375 30 H2 -6.0619 5.1734 2.8897 H 1 noname 0.0652 31 H3 -2.5914 4.0194 -0.3906 H 1 noname 0.0646 32 H4 -4.6856 0.8245 1.7039 H 1 noname 0.0639 33 H5 -7.4306 8.3267 0.2326 H 1 noname 0.0900 34 H6 -7.2110 7.6082 2.8159 H 1 noname 0.0644 35 H7 -2.9209 -0.8376 1.0509 H 1 noname 0.0623 36 H8 -0.9850 -0.0454 -0.3484 H 1 noname 0.0629 37 H9 0.7867 4.4980 -3.3418 H 1 noname 0.1754 38 H10 0.9270 0.7460 0.5154 H 1 noname 0.0638 39 H11 3.3823 3.4786 -3.0331 H 1 noname 0.0643 40 H12 4.6523 1.9467 -1.4584 H 1 noname 0.0630 41 H13 6.2593 -0.2972 2.0718 H 1 noname 0.1766 42 H14 4.2244 -0.3865 3.6722 H 1 noname 0.1028 @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 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 2 13 10 11 2 14 12 14 1 15 12 15 2 16 13 15 1 17 14 16 2 18 14 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 19 1 23 19 21 1 24 20 22 2 25 21 23 2 26 22 24 1 27 22 23 1 28 24 25 2 29 24 26 1 30 25 27 1 31 26 28 2 32 27 28 1 33 3 29 1 34 7 30 1 35 8 31 1 36 9 32 1 37 10 33 1 38 11 34 1 39 13 35 1 40 15 36 1 41 18 37 1 42 20 38 1 43 21 39 1 44 23 40 1 45 27 41 1 46 28 42 1 @SUBSTRUCTURE 1 noname 1