@MOLECULE DB04102 33 35 1 SMALL USER_CHARGES @ATOM 1 O1 3.4729 -1.9669 0.5666 O.3 1 noname -0.3495 2 C1 3.0198 -2.7096 -0.5524 C.3 1 noname 0.1481 3 C2 4.6373 -1.3498 0.0740 C.3 1 noname 0.1106 4 N1 1.7631 -3.3307 -0.2699 N.3 1 noname 0.0253 5 C3 3.0950 -1.7324 -1.7277 C.3 1 noname 0.0771 6 C4 4.3544 -0.9463 -1.3747 C.3 1 noname 0.1018 7 C5 4.9410 -0.0994 0.9017 C.3 1 noname 0.0722 8 C6 1.5468 -4.1815 0.7583 C.2 1 noname 0.1238 9 C7 0.5661 -3.1783 -0.9133 C.2 1 noname -0.0364 10 N2 3.3161 -2.4763 -2.9667 N.3 1 noname -0.3218 11 O2 5.4263 -1.3728 -2.2027 O.3 1 noname -0.3884 12 O3 5.1380 -0.4667 2.2592 O.3 1 noname -0.3934 13 N3 2.3849 -4.6907 1.7117 N.2 1 noname -0.2441 14 C8 0.1769 -4.4801 0.7180 C.2 1 noname 0.0253 15 N4 -0.4098 -3.8789 -0.3109 N.2 1 noname -0.2173 16 C9 1.8660 -5.5088 2.6866 C.2 1 noname 0.0503 17 C10 -0.3495 -5.3135 1.7236 C.2 1 noname 0.0729 18 N5 0.5201 -5.7848 2.6636 N.2 1 noname -0.2575 19 N6 -1.6511 -5.6306 1.7562 N.3 1 noname -0.1031 20 H1 3.6134 -3.6051 -0.7366 H 1 noname 0.0841 21 H2 5.4420 -2.0795 0.1643 H 1 noname 0.0656 22 H3 2.2005 -1.1373 -1.9118 H 1 noname 0.0535 23 H4 4.2912 0.1273 -1.5524 H 1 noname 0.0646 24 H5 5.8974 0.3027 0.5676 H 1 noname 0.0591 25 H6 4.0527 0.5324 0.8974 H 1 noname 0.0591 26 H7 0.4081 -2.5690 -1.8032 H 1 noname 0.1016 27 H8 2.5314 -2.7333 -3.5483 H 1 noname 0.1189 28 H9 4.2535 -2.7333 -3.2410 H 1 noname 0.1189 29 H10 6.1582 -1.6640 -1.6541 H 1 noname 0.2106 30 H11 5.1487 -1.4237 2.3334 H 1 noname 0.2101 31 H12 2.5076 -5.9294 3.4609 H 1 noname 0.1062 32 H13 -2.3486 -4.9002 1.7685 H 1 noname 0.1258 33 H14 -1.9345 -6.5999 1.7685 H 1 noname 0.1258 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 6 1 11 6 11 1 12 7 12 1 13 8 13 2 14 8 14 1 15 9 15 2 16 13 16 1 17 14 17 2 18 14 15 1 19 16 18 2 20 17 19 1 21 17 18 1 22 2 20 1 23 3 21 1 24 5 22 1 25 6 23 1 26 7 24 1 27 7 25 1 28 9 26 1 29 10 27 1 30 10 28 1 31 11 29 1 32 12 30 1 33 16 31 1 34 19 32 1 35 19 33 1 @SUBSTRUCTURE 1 noname 1