@MOLECULE DB06962 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1847 -4.2097 0.7582 O.2 1 noname -0.2812 2 C1 0.5866 -3.3144 1.1657 C.2 1 noname 0.0521 3 N1 0.8146 -2.0658 0.4418 N.3 1 noname -0.0560 4 C2 1.3510 -3.4194 2.4215 C.2 1 noname 0.0734 5 C3 -0.4183 -1.3468 -0.0303 C.3 1 noname 0.0071 6 C4 2.1259 -1.9846 -0.2828 C.3 1 noname 0.0071 7 O2 1.2775 -4.4768 3.2565 O.3 1 noname -0.3286 8 C5 2.2809 -2.5355 2.9770 C.2 1 noname 0.0394 9 C6 -0.1852 -0.5432 -1.3329 C.3 1 noname -0.0278 10 C7 2.4244 -0.4926 -0.5643 C.3 1 noname -0.0278 11 C8 2.1051 -4.2977 4.3087 C.2 1 noname 0.0868 12 C9 2.7484 -3.0823 4.1612 C.2 1 noname 0.0275 13 C10 1.2183 0.1796 -1.3143 C.3 1 noname 0.0243 14 C11 2.2684 -5.1234 5.2889 C.1 1 noname 0.0172 15 C12 0.9982 1.5828 -0.9806 C.2 1 noname -0.0179 16 C13 1.6782 0.3357 -2.7735 C.3 1 noname 0.0632 17 C14 2.4193 -5.8865 6.1948 C.1 1 noname -0.0201 18 C15 0.9771 2.3303 -2.1816 C.2 1 noname 0.0074 19 C16 0.7330 2.1874 0.2915 C.2 1 noname -0.0362 20 O3 1.2267 1.5939 -3.2897 O.3 1 noname -0.2727 21 C17 2.5826 -6.7122 7.1750 C.2 1 noname -0.0230 22 C18 0.6517 3.7123 -2.1912 C.2 1 noname -0.0260 23 C19 0.4159 3.5749 0.2850 C.2 1 noname -0.0577 24 C20 1.8983 -7.9221 7.1859 C.2 1 noname -0.0388 25 C21 3.4426 -6.3907 8.2186 C.2 1 noname -0.0388 26 C22 0.3675 4.3223 -0.9324 C.2 1 noname -0.0428 27 C23 0.1340 4.2491 1.5489 C.3 1 noname 0.0179 28 C24 2.0740 -8.8104 8.2405 C.2 1 noname -0.0557 29 C25 3.6183 -7.2791 9.2732 C.2 1 noname -0.0557 30 N2 -1.2973 4.1680 1.8359 N.3 1 noname -0.3265 31 C26 2.9340 -8.4889 9.2841 C.2 1 noname -0.0645 32 H1 -1.1372 -2.1297 -0.2720 H 1 noname 0.0436 33 H2 -0.6466 -0.6187 0.7481 H 1 noname 0.0436 34 H3 2.8862 -2.3483 0.4084 H 1 noname 0.0436 35 H4 1.9815 -2.4789 -1.2435 H 1 noname 0.0436 36 H5 2.5902 -1.5786 2.5565 H 1 noname 0.0653 37 H6 -0.1500 -1.2773 -2.1378 H 1 noname 0.0290 38 H7 -0.9424 0.2408 -1.3430 H 1 noname 0.0290 39 H8 2.5005 -0.0075 0.4088 H 1 noname 0.0290 40 H9 3.2716 -0.4747 -1.2499 H 1 noname 0.0290 41 H10 3.4778 -2.6433 4.8419 H 1 noname 0.0658 42 H11 2.7667 0.3927 -2.7782 H 1 noname 0.0581 43 H12 1.1696 -0.4227 -3.3687 H 1 noname 0.0581 44 H13 0.7707 1.6186 1.2206 H 1 noname 0.0630 45 H14 0.6216 4.2788 -3.1219 H 1 noname 0.0650 46 H15 1.2239 -8.1742 6.3676 H 1 noname 0.0635 47 H16 3.9792 -5.4420 8.2100 H 1 noname 0.0635 48 H17 0.1081 5.3805 -0.9002 H 1 noname 0.0626 49 H18 0.6442 3.6826 2.3279 H 1 noname 0.0476 50 H19 0.3664 5.3038 1.4011 H 1 noname 0.0476 51 H20 1.5373 -9.7591 8.2491 H 1 noname 0.0623 52 H21 4.2927 -7.0270 10.0915 H 1 noname 0.0623 53 H22 -1.8412 5.0132 1.9351 H 1 noname 0.1187 54 H23 -1.7421 3.2667 1.9351 H 1 noname 0.1187 55 H24 3.0717 -9.1855 10.1110 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 10 13 1 14 11 14 1 15 11 12 2 16 13 15 1 17 13 16 1 18 14 17 3 19 15 18 2 20 15 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 18 20 1 25 19 23 2 26 21 24 2 27 21 25 1 28 22 26 2 29 23 27 1 30 23 26 1 31 24 28 1 32 25 29 2 33 27 30 1 34 28 31 2 35 29 31 1 36 5 32 1 37 5 33 1 38 6 34 1 39 6 35 1 40 8 36 1 41 9 37 1 42 9 38 1 43 10 39 1 44 10 40 1 45 12 41 1 46 16 42 1 47 16 43 1 48 19 44 1 49 22 45 1 50 24 46 1 51 25 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 29 52 1 57 30 53 1 58 30 54 1 59 31 55 1 @SUBSTRUCTURE 1 noname 1