@MOLECULE DB06942 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 -3.3242 -0.1542 0.1792 O.2 1 noname -0.2904 2 C1 -2.8782 -0.9935 -0.6327 C.2 1 noname 0.0474 3 N1 -1.4851 -1.1020 -1.0578 N.3 1 noname -0.0715 4 C2 -3.7056 -2.0704 -1.3389 C.3 1 noname 0.0906 5 C3 -0.7654 -0.3212 -0.0628 C.3 1 noname 0.0278 6 N2 -5.0115 -2.3153 -0.7213 N.3 1 noname -0.0617 7 C4 -3.9768 -1.8587 -2.8292 C.3 1 noname -0.0274 8 C5 0.5890 -0.1363 -0.5385 C.2 1 noname -0.0443 9 C6 -5.5782 -1.7585 0.3578 C.2 1 noname 0.0454 10 C7 -5.5157 -3.3479 -1.6303 C.3 1 noname 0.0067 11 C8 -5.0484 -2.9331 -3.0539 C.3 1 noname -0.0379 12 C9 1.5665 -1.1348 -0.2308 C.2 1 noname -0.0439 13 C10 0.8637 1.0344 -1.3134 C.2 1 noname -0.0439 14 O2 -4.8633 -1.3458 1.2964 O.2 1 noname -0.2944 15 C11 -7.0307 -1.6339 0.4372 C.3 1 noname 0.0255 16 C12 2.8734 -0.9697 -0.7754 C.2 1 noname -0.0343 17 C13 2.1763 1.1805 -1.8489 C.2 1 noname -0.0343 18 C14 -7.4140 -0.9693 1.7610 C.3 1 noname -0.0196 19 C15 3.1637 0.1737 -1.5906 C.2 1 noname -0.0251 20 C16 -8.8665 -0.8447 1.8404 C.2 1 noname -0.0547 21 C17 4.4046 0.3061 -2.1313 C.2 1 noname -0.0768 22 C18 -9.4543 -0.2672 2.9597 C.2 1 noname -0.0571 23 C19 -9.6615 -1.3037 0.7966 C.2 1 noname -0.0571 24 N3 4.6785 1.3170 -2.8584 N.2 1 noname -0.2746 25 N4 5.3183 -0.6049 -1.9051 N.3 1 noname -0.1374 26 C20 -10.8372 -0.1485 3.0354 C.2 1 noname -0.0605 27 C21 -11.0444 -1.1851 0.8722 C.2 1 noname -0.0605 28 C22 -11.6322 -0.6075 1.9916 C.2 1 noname -0.0616 29 H1 -1.1084 -1.5994 -1.8520 H 1 noname 0.1314 30 H2 -3.0748 -2.9482 -1.1989 H 1 noname 0.0568 31 H3 -1.2294 0.6646 -0.0292 H 1 noname 0.0483 32 H4 -0.7064 -0.9268 0.8415 H 1 noname 0.0483 33 H5 -4.4289 -0.8766 -2.9671 H 1 noname 0.0288 34 H6 -3.0827 -2.1308 -3.3902 H 1 noname 0.0288 35 H7 -5.0105 -4.2746 -1.3581 H 1 noname 0.0436 36 H8 -6.6035 -3.2891 -1.5939 H 1 noname 0.0436 37 H9 -5.8896 -2.4559 -3.5565 H 1 noname 0.0280 38 H10 -4.5583 -3.7937 -3.5092 H 1 noname 0.0280 39 H11 1.3237 -1.9920 0.3972 H 1 noname 0.0626 40 H12 0.0983 1.7900 -1.4900 H 1 noname 0.0626 41 H13 -7.3178 -0.9561 -0.3667 H 1 noname 0.0364 42 H14 -7.4184 -2.6524 0.4558 H 1 noname 0.0364 43 H15 3.6448 -1.7120 -0.5702 H 1 noname 0.0630 44 H16 2.4228 2.0551 -2.4509 H 1 noname 0.0630 45 H17 -7.1269 -1.6471 2.5649 H 1 noname 0.0321 46 H18 -7.0263 0.0492 1.7424 H 1 noname 0.0321 47 H19 -8.8309 0.0927 3.7782 H 1 noname 0.0625 48 H20 -9.2005 -1.7566 -0.0811 H 1 noname 0.0625 49 H21 4.8929 2.1081 -2.2682 H 1 noname 0.1888 50 H22 5.0529 -1.5755 -1.8179 H 1 noname 0.1257 51 H23 6.2881 -0.3367 -1.8179 H 1 noname 0.1257 52 H24 -11.2982 0.3044 3.9131 H 1 noname 0.0622 53 H25 -11.6678 -1.5449 0.0538 H 1 noname 0.0622 54 H26 -12.7166 -0.5145 2.0509 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 2 14 9 15 1 15 10 11 1 16 12 16 1 17 13 17 2 18 15 18 1 19 16 19 2 20 17 19 1 21 18 20 1 22 19 21 1 23 20 22 2 24 20 23 1 25 21 24 2 26 21 25 1 27 22 26 1 28 23 27 2 29 26 28 2 30 27 28 1 31 3 29 1 32 4 30 1 33 5 31 1 34 5 32 1 35 7 33 1 36 7 34 1 37 10 35 1 38 10 36 1 39 11 37 1 40 11 38 1 41 12 39 1 42 13 40 1 43 15 41 1 44 15 42 1 45 16 43 1 46 17 44 1 47 18 45 1 48 18 46 1 49 22 47 1 50 23 48 1 51 24 49 1 52 25 50 1 53 25 51 1 54 26 52 1 55 27 53 1 56 28 54 1 @SUBSTRUCTURE 1 noname 1