@MOLECULE DB01625 59 60 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1063 -2.5804 1.3936 O.2 1 noname -0.2932 2 C1 -0.9527 -2.1559 0.5776 C.2 1 noname 0.0401 3 N1 -1.8323 -3.0016 0.0238 N.3 1 noname -0.0860 4 C2 -0.9830 -0.7387 0.2279 C.3 1 noname 0.0995 5 C3 0.2971 -0.3551 -0.3601 C.2 1 noname -0.0465 6 C4 -2.0529 -0.4980 -0.7359 C.2 1 noname -0.0465 7 C5 -1.2350 0.0921 1.4877 C.3 1 noname 0.0177 8 C6 0.7698 0.9434 -0.2096 C.2 1 noname -0.0517 9 C7 1.0432 -1.2883 -1.0704 C.2 1 noname -0.0517 10 C8 -3.3698 -0.7891 -0.3996 C.2 1 noname -0.0517 11 C9 -1.7546 0.0222 -1.9899 C.2 1 noname -0.0517 12 C10 -0.1138 -0.1601 2.4977 C.3 1 noname -0.0082 13 C11 1.9885 1.3086 -0.7694 C.2 1 noname -0.0591 14 C12 2.2620 -0.9231 -1.6302 C.2 1 noname -0.0591 15 C13 -4.3884 -0.5599 -1.3172 C.2 1 noname -0.0591 16 C14 -2.7732 0.2514 -2.9075 C.2 1 noname -0.0591 17 N2 -0.3546 0.6339 3.7015 N.4 1 noname 0.0138 18 C15 2.7346 0.3754 -1.4797 C.2 1 noname -0.0613 19 C16 -4.0901 -0.0397 -2.5712 C.2 1 noname -0.0613 20 C17 0.7168 0.3928 4.6667 C.3 1 noname -0.0050 21 C18 -0.3849 2.0530 3.3514 C.3 1 noname -0.0050 22 C19 -1.6365 0.2497 4.2903 C.3 1 noname -0.0207 23 C20 2.0583 0.7949 4.0505 C.3 1 noname -0.0136 24 C21 0.7485 -1.0923 5.0331 C.3 1 noname -0.0136 25 C22 -0.6369 2.8838 4.6112 C.3 1 noname -0.0136 26 C23 -1.5061 2.3052 2.3413 C.3 1 noname -0.0136 27 H1 -2.7700 -2.6898 -0.1850 H 1 noname 0.1271 28 H2 -1.5575 -3.9508 -0.1850 H 1 noname 0.1271 29 H3 -1.1638 1.1393 1.1935 H 1 noname 0.0350 30 H4 -2.1535 -0.2867 1.9360 H 1 noname 0.0350 31 H5 0.1848 1.6752 0.3474 H 1 noname 0.0625 32 H6 0.6726 -2.3065 -1.1884 H 1 noname 0.0625 33 H7 -3.6037 -1.1971 0.5838 H 1 noname 0.0625 34 H8 -0.7219 0.2505 -2.2537 H 1 noname 0.0625 35 H9 -0.1791 -1.2030 2.8079 H 1 noname 0.0941 36 H10 0.8106 0.2230 2.0654 H 1 noname 0.0941 37 H11 2.3592 2.3269 -0.6513 H 1 noname 0.0622 38 H12 2.8470 -1.6549 -2.1872 H 1 noname 0.0622 39 H13 -5.4211 -0.7882 -1.0534 H 1 noname 0.0622 40 H14 -2.5393 0.6593 -3.8909 H 1 noname 0.0622 41 H15 3.6903 0.6618 -1.9187 H 1 noname 0.0622 42 H16 -4.8888 0.1400 -3.2907 H 1 noname 0.0622 43 H17 0.4987 1.0012 5.5444 H 1 noname 0.0972 44 H18 0.5853 2.2957 2.9180 H 1 noname 0.0972 45 H19 -1.5586 0.2730 5.3773 H 1 noname 0.0903 46 H20 -2.4087 0.9473 3.9663 H 1 noname 0.0903 47 H21 -1.8978 -0.7577 3.9663 H 1 noname 0.0903 48 H22 2.7733 1.0091 4.8448 H 1 noname 0.0299 49 H23 2.4341 -0.0216 3.4338 H 1 noname 0.0299 50 H24 1.9231 1.6834 3.4338 H 1 noname 0.0299 51 H25 0.7508 -1.1989 6.1179 H 1 noname 0.0299 52 H26 -0.1311 -1.5870 4.6213 H 1 noname 0.0299 53 H27 1.6484 -1.5490 4.6213 H 1 noname 0.0299 54 H28 -0.8062 2.2182 5.4575 H 1 noname 0.0299 55 H29 0.2306 3.5126 4.8113 H 1 noname 0.0299 56 H30 -1.5147 3.5126 4.4621 H 1 noname 0.0299 57 H31 -2.4342 2.5140 2.8734 H 1 noname 0.0299 58 H32 -1.2461 3.1589 1.7155 H 1 noname 0.0299 59 H33 -1.6368 1.4224 1.7155 H 1 noname 0.0299 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 2 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 2 14 10 15 1 15 11 16 2 16 12 17 1 17 13 18 2 18 14 18 1 19 15 19 2 20 16 19 1 21 17 20 1 22 17 21 1 23 17 22 1 24 20 23 1 25 20 24 1 26 21 25 1 27 21 26 1 28 3 27 1 29 3 28 1 30 7 29 1 31 7 30 1 32 8 31 1 33 9 32 1 34 10 33 1 35 11 34 1 36 12 35 1 37 12 36 1 38 13 37 1 39 14 38 1 40 15 39 1 41 16 40 1 42 18 41 1 43 19 42 1 44 20 43 1 45 21 44 1 46 22 45 1 47 22 46 1 48 22 47 1 49 23 48 1 50 23 49 1 51 23 50 1 52 24 51 1 53 24 52 1 54 24 53 1 55 25 54 1 56 25 55 1 57 25 56 1 58 26 57 1 59 26 58 1 60 26 59 1 @SUBSTRUCTURE 1 noname 1