# Name: # Creating user name: nhuang # Creation time: Wed Dec 8 16:06:35 2004 # Modifying user name: nhuang # Modification time: Wed Dec 8 16:07:48 2004 @MOLECULE **** 30 31 1 0 1 SMALL GASTEIGER @ATOM 1 C1 25.3760 33.8900 202.1810 C.ar 1 BFL701 -0.0538 2 C2 25.4160 36.1990 197.4490 C.ar 1 BFL701 -0.0617 3 C3 26.3980 36.7930 198.2850 C.ar 1 BFL701 -0.0612 4 C4 26.7210 36.2030 199.5460 C.ar 1 BFL701 -0.0540 5 C5 27.2450 32.3800 205.1490 C.3 1 BFL701 0.0208 6 C6 27.4220 30.9070 204.8170 C.2 1 BFL701 0.0489 7 C7 28.4120 32.9980 205.9440 C.3 1 BFL701 -0.0532 8 C8 25.6490 33.2660 203.4060 C.ar 1 BFL701 -0.0574 9 C9 26.9940 33.0860 203.7910 C.ar 1 BFL701 -0.0391 10 C10 28.0570 33.5420 202.9330 C.ar 1 BFL701 -0.0574 11 C11 27.7720 34.1770 201.6880 C.ar 1 BFL701 -0.0538 12 C12 26.3870 34.3630 201.2810 C.ar 1 BFL701 -0.0179 13 C13 26.0480 35.0120 199.9630 C.ar 1 BFL701 -0.0179 14 C14 25.0410 34.4130 199.1000 C.ar 1 BFL701 -0.0540 15 C15 24.7470 35.0340 197.8460 C.ar 1 BFL701 -0.0612 16 O1 28.3960 30.4450 204.2740 O.co2 1 BFL701 -0.5492 17 O2 26.4150 30.1850 205.1770 O.co2 1 BFL701 -0.5492 18 H1 24.3383 34.0230 201.8970 H 1 BFL701 0.0624 19 H2 25.1813 36.6522 196.4926 H 1 BFL701 0.0618 20 H3 26.9043 37.6968 197.9658 H 1 BFL701 0.0618 21 H4 27.4721 36.6559 200.1830 H 1 BFL701 0.0624 22 H5 26.3425 32.4733 205.7709 H 1 BFL701 0.0406 23 H6 28.1931 34.0590 206.1349 H 1 BFL701 0.0239 24 H7 28.5277 32.4775 206.9061 H 1 BFL701 0.0239 25 H8 29.3429 32.9233 205.3628 H 1 BFL701 0.0239 26 H9 24.8416 32.9281 204.0456 H 1 BFL701 0.0621 27 H10 29.0877 33.4007 203.2375 H 1 BFL701 0.0621 28 H11 28.5797 34.5180 201.0506 H 1 BFL701 0.0624 29 H12 24.5222 33.5107 199.4029 H 1 BFL701 0.0624 30 H13 23.9978 34.5982 197.1950 H 1 BFL701 0.0618 @BOND 1 1 12 ar 2 1 8 ar 3 8 9 ar 4 9 10 ar 5 9 5 1 6 5 7 1 7 5 6 1 8 6 17 ar 9 6 16 ar 10 10 11 ar 11 11 12 ar 12 12 13 1 13 13 14 ar 14 13 4 ar 15 4 3 ar 16 3 2 ar 17 2 15 ar 18 15 14 ar 19 1 18 1 20 2 19 1 21 3 20 1 22 4 21 1 23 5 22 1 24 7 23 1 25 7 24 1 26 7 25 1 27 8 26 1 28 10 27 1 29 11 28 1 30 14 29 1 31 15 30 1 @SUBSTRUCTURE 1 BFL701 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17