# Name: # Creating user name: nhuang # Creation time: Mon Sep 20 15:32:40 2004 # Modifying user name: nhuang # Modification time: Mon Sep 20 15:36:08 2004 @MOLECULE **** 54 59 1 0 1 SMALL GASTEIGER @ATOM 1 C1A 7.7380 7.4210 35.5600 C.2 1 GEQ2 -0.0409 2 C6A 8.3300 6.1440 35.6390 C.2 1 GEQ2 -0.0020 3 C7A 9.5570 5.6490 35.2130 C.2 1 GEQ2 -0.0390 4 C8A 9.5740 4.2940 35.5760 C.2 1 GEQ2 -0.0056 5 N9A 8.4180 3.9690 36.1950 N.pl3 1 GEQ2 -0.3201 6 C5A 7.6530 5.0690 36.2430 C.2 1 GEQ2 0.0382 7 C4A 6.3610 5.2040 36.7960 C.2 1 GEQ2 -0.0393 8 C3A 5.7570 6.4770 36.7180 C.2 1 GEQ2 -0.0481 9 C2A 6.4290 7.5850 36.1100 C.2 1 GEQ2 0.0343 10 C1B 5.7935 8.9518 36.0191 C.2 1 GEQ2 0.2345 11 N1C 5.4909 9.7047 37.0728 N.3 1 GEQ2 -0.2302 12 C6C 5.7829 9.2697 38.4528 C.3 1 GEQ2 0.0469 13 C5C 4.8599 9.9667 39.5168 C.3 1 GEQ2 -0.0174 14 N4C 4.7339 11.4677 39.3308 N.4 1 GEQ2 0.2458 15 C1D 5.4541 12.1725 40.4010 C.3 1 GEQ2 0.0321 16 C1F 7.0101 12.2845 40.3570 C.ar 1 GEQ2 0.0125 17 C6F 7.4411 13.6365 40.3030 C.ar 1 GEQ2 -0.0086 18 C5F 8.8321 13.9755 40.2540 C.ar 1 GEQ2 -0.0536 19 C4F 9.7951 12.9215 40.2630 C.ar 1 GEQ2 -0.0612 20 C3F 9.3731 11.5615 40.3200 C.ar 1 GEQ2 -0.0613 21 C2F 7.9851 11.2285 40.3660 C.ar 1 GEQ2 -0.0523 22 C6E 6.3211 14.4735 40.3120 C.ar 1 GEQ2 -0.0086 23 C5E 6.2471 15.8985 40.2730 C.ar 1 GEQ2 -0.0536 24 C4E 4.9581 16.5055 40.2930 C.ar 1 GEQ2 -0.0612 25 C3E 3.7741 15.7115 40.3540 C.ar 1 GEQ2 -0.0613 26 C2E 3.8581 14.2865 40.3930 C.ar 1 GEQ2 -0.0523 27 C1E 5.1431 13.6745 40.3700 C.ar 1 GEQ2 0.0125 28 C3C 5.0769 11.9637 37.9348 C.3 1 GEQ2 -0.0174 29 C2C 4.7079 10.9237 36.8548 C.3 1 GEQ2 0.0469 30 O2B 5.5715 9.3288 34.8711 O.2 1 GEQ2 -0.2737 31 H1 8.2586 8.2515 35.0972 H 1 GEQ2 0.0631 32 H2 10.3410 6.1980 34.7040 H 1 GEQ2 0.0636 33 H3 10.3931 3.6094 35.3878 H 1 GEQ2 0.0781 34 H4 5.8546 4.3657 37.2606 H 1 GEQ2 0.0636 35 H5 4.7632 6.6188 37.1271 H 1 GEQ2 0.0626 36 H6 6.8308 9.5116 38.6837 H 1 GEQ2 0.0484 37 H7 5.6349 8.1816 38.5175 H 1 GEQ2 0.0484 38 H8 5.2773 9.7752 40.5163 H 1 GEQ2 0.0827 39 H9 3.8555 9.5235 39.4478 H 1 GEQ2 0.0827 40 H10 3.7576 11.6834 39.4586 H 1 GEQ2 0.2044 41 H11 5.1455 11.7157 41.3529 H 1 GEQ2 0.0958 42 H12 9.1472 15.0118 40.2110 H 1 GEQ2 0.0624 43 H13 10.8526 13.1569 40.2263 H 1 GEQ2 0.0618 44 H14 10.1143 10.7706 40.3286 H 1 GEQ2 0.0618 45 H15 7.6707 10.1919 40.4072 H 1 GEQ2 0.0623 46 H16 7.1464 16.5021 40.2294 H 1 GEQ2 0.0624 47 H17 4.8758 17.5859 40.2615 H 1 GEQ2 0.0618 48 H18 2.8034 16.1938 40.3709 H 1 GEQ2 0.0618 49 H19 2.9596 13.6818 40.4393 H 1 GEQ2 0.0623 50 H20 6.1572 12.1642 37.8827 H 1 GEQ2 0.0827 51 H21 4.5216 12.8930 37.7398 H 1 GEQ2 0.0827 52 H22 3.6353 10.6889 36.9214 H 1 GEQ2 0.0484 53 H23 4.9327 11.3322 35.8586 H 1 GEQ2 0.0484 54 H24 8.1685 3.0405 36.5646 H 1 GEQ2 0.1516 @BOND 1 1 31 1 2 1 2 1 3 1 9 2 4 9 10 1 5 9 8 1 6 8 35 1 7 8 7 2 8 7 34 1 9 7 6 1 10 6 5 1 11 6 2 2 12 2 3 1 13 3 32 1 14 3 4 2 15 4 33 1 16 4 5 1 17 10 11 1 18 10 30 2 19 11 12 1 20 11 29 1 21 29 53 1 22 29 52 1 23 29 28 1 24 28 51 1 25 28 50 1 26 28 14 1 27 14 40 1 28 14 15 1 29 14 13 1 30 13 39 1 31 13 38 1 32 13 12 1 33 12 37 1 34 12 36 1 35 15 41 1 36 15 16 1 37 15 27 1 38 27 26 ar 39 27 22 ar 40 22 23 ar 41 22 17 ar 42 17 18 ar 43 17 16 ar 44 16 21 ar 45 21 45 1 46 21 20 ar 47 20 44 1 48 20 19 ar 49 19 43 1 50 19 18 ar 51 18 42 1 52 23 46 1 53 23 24 ar 54 24 47 1 55 24 25 ar 56 25 48 1 57 25 26 ar 58 26 49 1 59 5 54 1 @SUBSTRUCTURE 1 GEQ2 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 30 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 26 27 28 29 30