@MOLECULE DB04778 50 51 1 SMALL USER_CHARGES @ATOM 1 O1 -4.2690 -3.3945 -1.6718 O.3 1 noname -0.3669 2 C1 -4.0199 -2.9862 -0.3347 C.3 1 noname 0.1639 3 O2 -5.2298 -3.0321 0.4073 O.3 1 noname -0.3669 4 C2 -3.4735 -1.5571 -0.3313 C.3 1 noname 0.0488 5 N1 -3.2170 -1.1368 1.0453 N.3 1 noname -0.2842 6 C3 -2.6948 0.2288 1.0486 C.3 1 noname 0.1164 7 N2 -1.4936 0.2744 0.3117 N.3 1 noname -0.1256 8 N3 -3.6746 1.1267 0.4393 N.3 1 noname -0.2827 9 C4 -0.5955 -0.5486 0.8702 C.2 1 noname -0.0334 10 C5 -4.9202 1.0794 1.2033 C.3 1 noname 0.0319 11 C6 -0.5223 -1.8759 0.4641 C.2 1 noname -0.0642 12 C7 0.2628 -0.0749 1.8555 C.2 1 noname -0.0642 13 C8 -4.6519 1.5194 2.6439 C.2 1 noname -0.0475 14 C9 -5.8987 1.9761 0.5949 C.3 1 noname -0.0454 15 C10 0.4092 -2.7296 1.0433 C.2 1 noname -0.0559 16 C11 1.1944 -0.9286 2.4348 C.2 1 noname -0.0559 17 C12 -4.9114 0.6490 3.6962 C.2 1 noname -0.0524 18 C13 -4.1486 2.7894 2.9005 C.2 1 noname -0.0524 19 C14 1.2676 -2.2560 2.0287 C.2 1 noname -0.0783 20 C15 -4.6676 1.0487 5.0050 C.2 1 noname -0.0592 21 C16 -3.9048 3.1891 4.2093 C.2 1 noname -0.0592 22 C17 2.2460 -3.1526 2.6371 C.3 1 noname 0.0178 23 C18 -4.1643 2.3187 5.2615 C.2 1 noname -0.0613 24 N4 3.4916 -3.1054 1.8731 N.3 1 noname -0.3265 25 H1 -4.2775 -4.3534 -1.7172 H 1 noname 0.2133 26 H2 -3.3390 -3.7138 0.1068 H 1 noname 0.0931 27 H3 -5.0297 -3.0245 1.3462 H 1 noname 0.2133 28 H4 -2.5021 -1.5754 -0.8255 H 1 noname 0.0481 29 H5 -4.2619 -0.9027 -0.7031 H 1 noname 0.0481 30 H6 -3.3761 -1.7022 1.8669 H 1 noname 0.1252 31 H7 -2.4681 0.5471 2.0661 H 1 noname 0.0818 32 H8 -1.3008 0.8265 -0.5117 H 1 noname 0.1310 33 H9 -3.5156 1.6922 -0.3823 H 1 noname 0.1256 34 H10 -5.3131 0.0640 1.1533 H 1 noname 0.0513 35 H11 -1.1954 -2.2474 -0.3087 H 1 noname 0.0639 36 H12 0.2054 0.9659 2.1740 H 1 noname 0.0639 37 H13 -6.4579 2.4886 1.3776 H 1 noname 0.0250 38 H14 -5.3830 2.7107 -0.0236 H 1 noname 0.0250 39 H15 -6.5856 1.3985 -0.0236 H 1 noname 0.0250 40 H16 0.4666 -3.7705 0.7249 H 1 noname 0.0626 41 H17 1.8675 -0.5572 3.2075 H 1 noname 0.0626 42 H18 -5.3061 -0.3469 3.4950 H 1 noname 0.0626 43 H19 -3.9451 3.4719 2.0753 H 1 noname 0.0626 44 H20 -4.8711 0.3662 5.8301 H 1 noname 0.0622 45 H21 -3.5101 4.1850 4.4104 H 1 noname 0.0622 46 H22 2.4676 -2.7514 3.6261 H 1 noname 0.0476 47 H23 1.8519 -4.1637 2.5349 H 1 noname 0.0476 48 H24 -3.9731 2.6322 6.2878 H 1 noname 0.0622 49 H25 3.9550 -3.9631 1.6092 H 1 noname 0.1187 50 H26 3.8887 -2.2150 1.6092 H 1 noname 0.1187 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 6 5 1 6 6 7 1 7 6 8 1 8 7 9 1 9 10 8 1 10 9 11 2 11 9 12 1 12 10 13 1 13 10 14 1 14 11 15 1 15 12 16 2 16 13 17 2 17 13 18 1 18 15 19 2 19 16 19 1 20 17 20 1 21 18 21 2 22 19 22 1 23 20 23 2 24 21 23 1 25 22 24 1 26 1 25 1 27 2 26 1 28 3 27 1 29 4 28 1 30 4 29 1 31 5 30 1 32 6 31 1 33 7 32 1 34 8 33 1 35 10 34 1 36 11 35 1 37 12 36 1 38 14 37 1 39 14 38 1 40 14 39 1 41 15 40 1 42 16 41 1 43 17 42 1 44 18 43 1 45 20 44 1 46 21 45 1 47 22 46 1 48 22 47 1 49 23 48 1 50 24 49 1 51 24 50 1 @SUBSTRUCTURE 1 noname 1