# Name: # Creating user name: nhuang # Creation time: Mon Nov 8 18:29:21 2004 # Modifying user name: nhuang # Modification time: Mon Nov 8 18:29:35 2004 @MOLECULE **** 44 47 1 0 1 SMALL GASTEIGER @ATOM 1 N1 5.7630 2.5310 20.3220 N.am 1 SU21001 -0.2809 2 C2 6.4340 2.9940 21.4270 C.2 1 SU21001 0.2489 3 O2 6.3730 2.3820 22.4940 O.2 1 SU21001 -0.2698 4 C3 7.0950 4.1650 21.1310 C.2 1 SU21001 0.0465 5 C4 7.1970 5.4450 18.8500 C.ar 1 SU21001 -0.0521 6 C5 6.7240 5.4000 17.5470 C.ar 1 SU21001 -0.0611 7 C6 5.8900 4.3560 17.1140 C.ar 1 SU21001 -0.0600 8 C7 5.5170 3.3380 17.9550 C.ar 1 SU21001 -0.0399 9 C8 5.9880 3.3830 19.2720 C.ar 1 SU21001 0.0416 10 C9 6.8240 4.4240 19.7400 C.ar 1 SU21001 0.0083 11 C10 7.9420 5.0530 22.0360 C.2 1 SU21001 -0.0418 12 C1' 8.7500 4.6160 23.2540 C.ar 1 SU21001 -0.0242 13 C2' 9.7100 5.4700 23.7810 C.ar 1 SU21001 -0.0531 14 C3' 10.4610 5.1000 24.8980 C.ar 1 SU21001 -0.0431 15 C4' 10.2640 3.8680 25.5130 C.ar 1 SU21001 0.0184 16 C5' 9.2980 3.0170 24.9820 C.ar 1 SU21001 -0.0431 17 C6' 8.5480 3.3860 23.8630 C.ar 1 SU21001 -0.0531 18 N1' 12.4930 2.7110 29.1520 N.3 1 SU21001 -0.2447 19 C11 13.2630 2.2770 30.2810 C.2 1 SU21001 0.1903 20 O3 14.2360 2.8450 30.7850 O.2 1 SU21001 -0.2830 21 C2' 11.7640 1.7130 28.3060 C.3 1 SU21001 0.0191 22 C3' 10.6690 2.2640 27.4210 C.3 1 SU21001 0.0169 23 N4' 11.0300 3.4890 26.6500 N.3 1 SU21001 -0.2716 24 C5' 11.7510 4.5220 27.4680 C.3 1 SU21001 0.0169 25 C6' 12.8190 3.9910 28.4260 C.3 1 SU21001 0.0191 26 H1 5.2005 1.7049 20.2886 H 1 SU21001 0.1552 27 H2 7.8424 6.2528 19.1756 H 1 SU21001 0.0624 28 H3 7.0025 6.1833 16.8514 H 1 SU21001 0.0618 29 H4 5.5324 4.3545 16.0907 H 1 SU21001 0.0618 30 H5 4.8815 2.5295 17.6122 H 1 SU21001 0.0636 31 H6 7.9735 6.1125 21.7862 H 1 SU21001 0.0631 32 H7 9.8783 6.4361 23.3191 H 1 SU21001 0.0624 33 H8 11.2070 5.7812 25.2910 H 1 SU21001 0.0633 34 H9 9.1253 2.0521 25.4448 H 1 SU21001 0.0633 35 H10 7.8023 2.7060 23.4673 H 1 SU21001 0.0624 36 H11 12.9549 1.3416 30.7458 H 1 SU21001 0.1214 37 H12 11.3154 0.9752 28.9874 H 1 SU21001 0.0444 38 H13 12.5110 1.2243 27.6632 H 1 SU21001 0.0444 39 H14 9.8113 2.5012 28.0675 H 1 SU21001 0.0443 40 H15 10.3935 1.4736 26.7073 H 1 SU21001 0.0443 41 H16 12.2491 5.2198 26.7789 H 1 SU21001 0.0443 42 H17 11.0077 5.0603 28.0744 H 1 SU21001 0.0443 43 H18 12.9974 4.7739 29.1778 H 1 SU21001 0.0444 44 H19 13.7310 3.8248 27.8339 H 1 SU21001 0.0444 @BOND 1 1 9 1 2 1 2 am 3 2 4 1 4 2 3 2 5 4 11 2 6 4 10 1 7 10 9 ar 8 10 5 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 11 12 1 14 12 17 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 23 1 19 15 16 ar 20 16 17 ar 21 23 24 1 22 23 22 1 23 22 21 1 24 21 18 1 25 18 25 1 26 18 19 1 27 19 20 2 28 25 24 1 29 1 26 1 30 5 27 1 31 6 28 1 32 7 29 1 33 8 30 1 34 11 31 1 35 13 32 1 36 14 33 1 37 16 34 1 38 17 35 1 39 19 36 1 40 21 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 @SUBSTRUCTURE 1 SU21001 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 25 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 22 23 24 25