@MOLECULE DB03777 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 3.2579 0.7408 -0.7107 O.2 1 noname -0.2861 2 C1 3.3566 -0.4448 -0.3270 C.2 1 noname 0.0708 3 N1 4.5480 -1.1577 0.1013 N.3 1 noname 0.0785 4 C2 2.3152 -1.4353 -0.2024 C.2 1 noname 0.0674 5 C3 3.9905 -1.9022 1.2292 C.2 1 noname 0.0707 6 C4 2.6076 -2.1579 0.8927 C.2 1 noname 0.0672 7 C5 1.2596 -1.5479 -1.1292 C.2 1 noname -0.0137 8 O2 4.5875 -2.2474 2.2718 O.2 1 noname -0.2861 9 C6 1.7939 -2.9754 1.6849 C.2 1 noname -0.0153 10 C7 0.5995 -2.7108 -1.5576 C.2 1 noname -0.0226 11 C8 0.6928 -0.5099 -1.8957 C.2 1 noname -0.0777 12 C9 2.1554 -4.0801 2.4651 C.2 1 noname -0.0238 13 C10 0.4303 -2.7852 1.9458 C.2 1 noname -0.0823 14 C11 -0.3339 -2.3134 -2.5466 C.2 1 noname -0.0800 15 C12 0.7285 -4.0821 -1.1792 C.2 1 noname -0.0369 16 N2 -0.2488 -0.9900 -2.7320 N.3 1 noname -0.0474 17 C13 1.0019 -4.5034 3.1618 C.2 1 noname -0.0834 18 C14 3.3881 -4.7781 2.5862 C.2 1 noname -0.0371 19 N3 -0.0189 -3.7074 2.8223 N.3 1 noname -0.0548 20 C15 -1.2094 -3.2407 -3.1872 C.2 1 noname -0.0423 21 C16 -0.1503 -5.0191 -1.7962 C.2 1 noname -0.0535 22 C17 -1.0114 -0.2309 -3.6432 C.3 1 noname -0.0580 23 C18 1.0147 -5.6279 4.0381 C.2 1 noname -0.0434 24 C19 3.4193 -5.9336 3.4297 C.2 1 noname -0.0536 25 C20 -1.1031 -4.6061 -2.7786 C.2 1 noname -0.0508 26 C21 -0.2818 -0.1629 -4.9863 C.3 1 noname -0.0242 27 C22 2.2513 -6.3464 4.1548 C.2 1 noname -0.0511 28 C23 -1.1093 0.6607 -5.9751 C.3 1 noname -0.0009 29 N4 -0.4121 0.7257 -7.2585 N.3 1 noname -0.3092 30 C24 -1.2028 1.5127 -8.2034 C.3 1 noname -0.0136 31 C25 -0.2301 -0.6267 -7.7833 C.3 1 noname -0.0136 32 H1 5.4856 -1.1408 -0.2738 H 1 noname 0.1407 33 H2 0.9539 0.5472 -1.8471 H 1 noname 0.0798 34 H3 -0.2061 -2.0110 1.5173 H 1 noname 0.0795 35 H4 1.4700 -4.4017 -0.4470 H 1 noname 0.0629 36 H5 4.2763 -4.4401 2.0523 H 1 noname 0.0629 37 H6 -0.9645 -3.7885 3.1677 H 1 noname 0.1522 38 H7 -1.9218 -2.9229 -3.9485 H 1 noname 0.0642 39 H8 -0.0928 -6.0698 -1.5118 H 1 noname 0.0622 40 H9 -1.9341 -0.7933 -3.7859 H 1 noname 0.0473 41 H10 -1.0453 0.7745 -3.2237 H 1 noname 0.0473 42 H11 0.1234 -5.9237 4.5913 H 1 noname 0.0642 43 H12 4.3428 -6.5054 3.5209 H 1 noname 0.0622 44 H13 -1.7633 -5.3490 -3.2262 H 1 noname 0.0623 45 H14 0.6430 0.3879 -4.8145 H 1 noname 0.0296 46 H15 -0.2458 -1.1800 -5.3767 H 1 noname 0.0296 47 H16 2.3043 -7.2199 4.8047 H 1 noname 0.0623 48 H17 -2.0345 0.1160 -6.1633 H 1 noname 0.0430 49 H18 -1.1457 1.6839 -5.6011 H 1 noname 0.0430 50 H19 -1.8700 2.1769 -7.6540 H 1 noname 0.0394 51 H20 -0.5361 2.1048 -8.8303 H 1 noname 0.0394 52 H21 -1.7918 0.8433 -8.8303 H 1 noname 0.0394 53 H22 -0.1357 -1.3284 -6.9545 H 1 noname 0.0394 54 H23 -1.0915 -0.8987 -8.3933 H 1 noname 0.0394 55 H24 0.6726 -0.6613 -8.3933 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 6 1 9 6 9 1 10 7 10 1 11 7 11 2 12 9 12 1 13 9 13 2 14 10 14 2 15 10 15 1 16 11 16 1 17 12 17 2 18 12 18 1 19 13 19 1 20 14 20 1 21 14 16 1 22 15 21 2 23 16 22 1 24 17 23 1 25 17 19 1 26 18 24 2 27 20 25 2 28 21 25 1 29 22 26 1 30 23 27 2 31 24 27 1 32 26 28 1 33 28 29 1 34 29 30 1 35 29 31 1 36 3 32 1 37 11 33 1 38 13 34 1 39 15 35 1 40 18 36 1 41 19 37 1 42 20 38 1 43 21 39 1 44 22 40 1 45 22 41 1 46 23 42 1 47 24 43 1 48 25 44 1 49 26 45 1 50 26 46 1 51 27 47 1 52 28 48 1 53 28 49 1 54 30 50 1 55 30 51 1 56 30 52 1 57 31 53 1 58 31 54 1 59 31 55 1 @SUBSTRUCTURE 1 noname 1