# Name: # Creating user name: nhuang # Creation time: Sun Mar 13 17:57:44 2005 # Modifying user name: nhuang # Modification time: Sun Mar 13 18:03:34 2005 @MOLECULE **** 44 45 1 0 1 SMALL GASTEIGER @ATOM 1 C1 -1.0830 -33.7260 26.7730 C.ar 1 MKC999 -0.0418 2 C2 -1.5740 -33.1070 27.9140 C.ar 1 MKC999 -0.0582 3 C3 -0.7970 -32.1960 28.6140 C.ar 1 MKC999 -0.0615 4 C4 0.4880 -31.8870 28.1790 C.ar 1 MKC999 -0.0617 5 C5 0.9870 -32.4870 27.0450 C.ar 1 MKC999 -0.0615 6 C6 0.2040 -33.4020 26.3410 C.ar 1 MKC999 -0.0582 7 C7 -1.8470 -34.8860 24.6220 C.2 1 MKC999 0.0298 8 N8 -2.6800 -34.0170 23.9500 N.pl3 1 MKC999 -0.2344 9 C9 -2.8330 -34.0570 22.5710 C.2 1 MKC999 0.3145 10 O9 -3.6270 -33.3340 21.9680 O.2 1 MKC999 -0.2518 11 N10 -2.0840 -34.9970 21.9110 N.pl3 1 MKC999 -0.2359 12 C11 -1.2040 -35.8940 22.4960 C.2 1 MKC999 0.2492 13 O11 -0.5470 -36.6700 21.8100 O.2 1 MKC999 -0.2700 14 C12 -1.1190 -35.8150 23.9210 C.2 1 MKC999 0.0350 15 C13 -1.8560 -34.8520 26.1390 C.3 1 MKC999 0.0115 16 C14 -0.2140 -36.8770 24.5210 C.3 1 MKC999 -0.0151 17 C15 -0.9370 -38.0870 25.0730 C.3 1 MKC999 -0.0584 18 C16 0.8910 -36.3690 25.4020 C.3 1 MKC999 -0.0584 19 C17 -3.3510 -32.9190 24.6740 C.3 1 MKC999 0.1215 20 O17 -4.4930 -33.3780 25.3960 O.3 1 MKC999 -0.3612 21 C18 -5.7050 -33.5160 24.6380 C.3 1 MKC999 0.0469 22 C19 -6.8360 -34.2140 25.3000 C.3 1 MKC999 -0.0415 23 H1 -2.5745 -33.3378 28.2615 H 1 MKC999 0.0620 24 H2 -1.1930 -31.7221 29.5049 H 1 MKC999 0.0618 25 H3 1.0935 -31.1770 28.7306 H 1 MKC999 0.0618 26 H4 1.9866 -32.2489 26.6997 H 1 MKC999 0.0618 27 H5 0.6006 -33.8678 25.4461 H 1 MKC999 0.0620 28 H6 -2.1845 -35.0405 20.8868 H 1 MKC999 0.1594 29 H7 -1.4292 -35.8032 26.4898 H 1 MKC999 0.0374 30 H8 -2.9057 -34.7717 26.4579 H 1 MKC999 0.0374 31 H9 0.3162 -37.2868 23.6487 H 1 MKC999 0.0346 32 H10 -0.1969 -38.7910 25.4813 H 1 MKC999 0.0235 33 H11 -1.6214 -37.7803 25.8776 H 1 MKC999 0.0235 34 H12 -1.5008 -38.5854 24.2707 H 1 MKC999 0.0235 35 H13 1.3567 -35.4945 24.9241 H 1 MKC999 0.0235 36 H14 0.4840 -36.0689 26.3789 H 1 MKC999 0.0235 37 H15 1.6525 -37.1511 25.5372 H 1 MKC999 0.0235 38 H16 -2.6457 -32.4736 25.3910 H 1 MKC999 0.0775 39 H17 -3.6823 -32.1582 23.9519 H 1 MKC999 0.0775 40 H18 -6.0583 -32.5076 24.3768 H 1 MKC999 0.0558 41 H19 -5.4705 -34.0799 23.7232 H 1 MKC999 0.0558 42 H20 -7.6910 -34.2462 24.6086 H 1 MKC999 0.0252 43 H21 -6.5435 -35.2430 25.5561 H 1 MKC999 0.0252 44 H22 -7.1313 -33.6707 26.2097 H 1 MKC999 0.0252 @BOND 1 1 15 1 2 1 6 ar 3 1 2 ar 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 15 7 1 9 7 14 2 10 7 8 1 11 8 19 1 12 8 9 1 13 9 11 1 14 9 10 2 15 11 12 1 16 12 14 1 17 12 13 2 18 14 16 1 19 16 18 1 20 16 17 1 21 19 20 1 22 20 21 1 23 21 22 1 24 2 23 1 25 3 24 1 26 4 25 1 27 5 26 1 28 6 27 1 29 11 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 17 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 38 18 37 1 39 19 38 1 40 19 39 1 41 21 40 1 42 21 41 1 43 22 42 1 44 22 43 1 45 22 44 1 @SUBSTRUCTURE 1 MKC999 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 22 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 22