# Name: # Creating user name: nhuang # Creation time: Thu Apr 7 11:33:21 2005 # Modifying user name: nhuang # Modification time: Thu Apr 7 11:36:58 2005 @MOLECULE **** 43 43 1 0 2 SMALL GASTEIGER @ATOM 1 C1 -2.2500 58.2420 -5.5910 C.2 1 ZMR254 0.0942 2 O1A -3.1720 59.1980 -5.4520 O.co2 1 ZMR254 -0.5426 3 O1B -1.3720 58.0410 -4.8130 O.co2 1 ZMR254 -0.5426 4 C2 -2.3300 57.4010 -6.7980 C.2 1 ZMR254 0.0969 5 C3 -1.4680 56.3850 -6.9670 C.2 1 ZMR254 -0.0302 6 C4 -1.5020 55.5410 -8.2050 C.3 1 ZMR254 0.0689 7 C5 -2.2900 56.1690 -9.2970 C.3 1 ZMR254 0.0743 8 N5 -2.6540 55.1780 -10.2990 N.am 1 ZMR254 -0.3080 9 C10 -2.1140 55.1230 -11.5200 C.2 1 ZMR254 0.2103 10 O10 -1.3800 55.9770 -11.9750 O.2 1 ZMR254 -0.2761 11 C11 -2.4680 53.8830 -12.3160 C.3 1 ZMR254 0.0122 12 C6 -3.5940 56.7640 -8.6860 C.3 1 ZMR254 0.1138 13 O6 -3.2710 57.7090 -7.6700 O.3 1 ZMR254 -0.3354 14 C7 -4.6460 57.3120 -9.6380 C.3 1 ZMR254 0.1115 15 O7 -3.8180 57.8920 -10.0820 O.3 1 ZMR254 -0.3865 16 C8 -5.8270 57.8570 -9.0220 C.3 1 ZMR254 0.1065 17 O8 -6.4010 56.6980 -8.4110 O.3 1 ZMR254 -0.3869 18 C9 -6.8360 58.4830 -9.9830 C.3 1 ZMR254 0.0727 19 O9 -7.4390 57.4730 -10.7910 O.3 1 ZMR254 -0.3924 20 NE -0.1890 55.1810 -8.6950 N.pl3 1 ZMR254 -0.2712 21 CZ 0.0430 54.0300 -9.3200 C.2 1 ZMR254 0.3219 22 NH1 -0.8960 53.0810 -9.4020 N.pl3 1 ZMR254 -0.2930 23 NH2 1.2160 53.8670 -9.9260 N.pl3 1 ZMR254 -0.2029 24 H1 -0.7330 56.1712 -6.1925 H 1 ZMR254 0.0617 25 H2 -2.0215 54.6081 -7.9411 H 1 ZMR254 0.0564 26 H3 -1.6983 56.9605 -9.7800 H 1 ZMR254 0.0546 27 H4 -3.3482 54.4992 -10.0598 H 1 ZMR254 0.1491 28 H5 -1.9765 53.9358 -13.2987 H 1 ZMR254 0.0322 29 H6 -2.1162 52.9848 -11.7874 H 1 ZMR254 0.0322 30 H7 -3.5568 53.8295 -12.4626 H 1 ZMR254 0.0322 31 H8 -4.0830 55.9258 -8.1682 H 1 ZMR254 0.0647 32 H9 -5.0072 56.5656 -10.3607 H 1 ZMR254 0.0647 33 H10 -4.1567 58.4159 -10.7985 H 1 ZMR254 0.2100 34 H11 -5.5529 58.5999 -8.2586 H 1 ZMR254 0.0643 35 H12 -7.2026 56.9476 -7.9665 H 1 ZMR254 0.2100 36 H13 -7.6241 58.9939 -9.4105 H 1 ZMR254 0.0584 37 H14 -6.3242 59.2015 -10.6401 H 1 ZMR254 0.0584 38 H15 -8.0622 57.8802 -11.3811 H 1 ZMR254 0.2095 39 H16 0.5920 55.8379 -8.5552 H 1 ZMR254 0.1534 40 H17 -0.6938 52.1973 -9.8911 H 1 ZMR254 0.1490 41 H18 -1.8213 53.2339 -8.9761 H 1 ZMR254 0.1490 42 H19 1.9361 54.6005 -9.8601 H 1 ZMR254 0.4373 43 H20 1.4041 53.0073 -10.4611 H 1 ZMR254 0.4373 @BOND 1 1 4 1 2 1 3 ar 3 1 2 ar 4 4 13 1 5 4 5 2 6 5 6 1 7 6 20 1 8 6 7 1 9 7 12 1 10 7 8 1 11 8 9 am 12 9 11 1 13 9 10 2 14 12 14 1 15 12 13 1 16 14 16 1 17 14 15 1 18 16 18 1 19 16 17 1 20 18 19 1 21 20 21 1 22 21 23 2 23 21 22 1 24 5 24 1 25 6 25 1 26 7 26 1 27 8 27 1 28 11 28 1 29 11 29 1 30 11 30 1 31 12 31 1 32 14 32 1 33 15 33 1 34 16 34 1 35 17 35 1 36 18 36 1 37 18 37 1 38 19 38 1 39 20 39 1 40 22 40 1 41 22 41 1 42 23 42 1 43 23 43 1 @SUBSTRUCTURE 1 ZMR254 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 23 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 22 23 LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 41 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 22 23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \ 0 0 0 0