@MOLECULE DB04776 55 57 1 SMALL USER_CHARGES @ATOM 1 O1 -3.0551 -1.4627 -2.4141 O.3 1 noname -0.3946 2 C1 -1.7198 -1.8684 -2.6766 C.3 1 noname 0.0590 3 C2 -0.9451 -1.9554 -1.3601 C.3 1 noname 0.0371 4 N1 -1.5641 -2.8963 -0.5118 N.3 1 noname -0.0660 5 C3 0.4936 -2.3925 -1.6429 C.3 1 noname -0.0379 6 C4 -0.8855 -2.9725 0.6412 C.2 1 noname 0.0805 7 C5 1.1653 -1.3716 -2.5635 C.3 1 noname -0.0638 8 N2 0.1541 -3.8741 0.7913 N.2 1 noname -0.2712 9 N3 -1.2066 -2.1582 1.6984 N.2 1 noname -0.2600 10 C6 0.8924 -4.0145 1.9388 C.2 1 noname 0.0694 11 C7 -0.4728 -2.2384 2.8489 C.2 1 noname 0.1220 12 N4 1.8650 -4.9307 2.0391 N.3 1 noname -0.0817 13 C8 0.5791 -3.1466 3.0116 C.2 1 noname -0.0241 14 N5 -0.5218 -1.4819 3.9662 N.3 1 noname 0.0207 15 C9 2.8451 -4.6855 1.0555 C.3 1 noname 0.0294 16 C10 1.3202 -6.2173 1.8493 C.3 1 noname -0.0066 17 N6 1.1558 -2.9385 4.1997 N.2 1 noname -0.2282 18 C11 0.4814 -1.9080 4.7594 C.2 1 noname -0.0432 19 C12 -1.4406 -0.4501 4.2477 C.3 1 noname -0.0371 20 C13 3.9048 -5.6838 1.1648 C.2 1 noname -0.0485 21 C14 -0.8838 0.8814 3.7397 C.3 1 noname -0.0463 22 C15 -2.7697 -0.7464 3.5501 C.3 1 noname -0.0463 23 C16 4.9878 -5.6460 0.2943 C.2 1 noname -0.0530 24 C17 3.8307 -6.6721 2.1394 C.2 1 noname -0.0530 25 C18 5.9967 -6.5964 0.3983 C.2 1 noname -0.0594 26 C19 4.8397 -7.6226 2.2435 C.2 1 noname -0.0594 27 C20 5.9226 -7.5847 1.3730 C.2 1 noname -0.0613 28 H1 -3.1959 -1.4199 -1.4655 H 1 noname 0.2100 29 H2 -1.7974 -2.8741 -3.0898 H 1 noname 0.0580 30 H3 -1.2840 -1.0665 -3.2725 H 1 noname 0.0580 31 H4 -0.9779 -1.0136 -0.8123 H 1 noname 0.0493 32 H5 -2.3889 -3.4460 -0.7055 H 1 noname 0.1316 33 H6 1.0258 -2.3572 -0.6924 H 1 noname 0.0280 34 H7 0.4346 -3.3276 -2.2000 H 1 noname 0.0280 35 H8 1.6646 -0.6126 -1.9612 H 1 noname 0.0231 36 H9 1.8984 -1.8765 -3.1925 H 1 noname 0.0231 37 H10 0.4113 -0.8983 -3.1925 H 1 noname 0.0231 38 H11 2.3543 -4.8357 0.0939 H 1 noname 0.0485 39 H12 3.2834 -3.7176 1.2983 H 1 noname 0.0485 40 H13 1.1258 -6.6762 2.8186 H 1 noname 0.0398 41 H14 0.3872 -6.1380 1.2912 H 1 noname 0.0398 42 H15 2.0263 -6.8322 1.2912 H 1 noname 0.0398 43 H16 0.7175 -1.4739 5.7310 H 1 noname 0.1016 44 H17 -1.5476 -0.4525 5.3324 H 1 noname 0.0504 45 H18 -0.6199 1.5123 4.5884 H 1 noname 0.0249 46 H19 0.0037 0.6968 3.1343 H 1 noname 0.0249 47 H20 -1.6384 1.3836 3.1343 H 1 noname 0.0249 48 H21 -3.5426 -0.9188 4.2991 H 1 noname 0.0249 49 H22 -3.0503 0.1028 2.9271 H 1 noname 0.0249 50 H23 -2.6630 -1.6345 2.9271 H 1 noname 0.0249 51 H24 5.0458 -4.8710 -0.4700 H 1 noname 0.0626 52 H25 2.9815 -6.7018 2.8221 H 1 noname 0.0626 53 H26 6.8459 -6.5668 -0.2843 H 1 noname 0.0622 54 H27 4.7816 -8.3976 3.0078 H 1 noname 0.0622 55 H28 6.7138 -8.3300 1.4546 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 2 8 6 9 1 9 8 10 1 10 9 11 2 11 10 12 1 12 10 13 2 13 11 14 1 14 11 13 1 15 12 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 1 21 17 18 2 22 19 21 1 23 19 22 1 24 20 23 2 25 20 24 1 26 23 25 1 27 24 26 2 28 25 27 2 29 26 27 1 30 1 28 1 31 2 29 1 32 2 30 1 33 3 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 7 35 1 38 7 36 1 39 7 37 1 40 15 38 1 41 15 39 1 42 16 40 1 43 16 41 1 44 16 42 1 45 18 43 1 46 19 44 1 47 21 45 1 48 21 46 1 49 21 47 1 50 22 48 1 51 22 49 1 52 22 50 1 53 23 51 1 54 24 52 1 55 25 53 1 56 26 54 1 57 27 55 1 @SUBSTRUCTURE 1 noname 1