# Name: # Creating user name: nhuang # Creation time: Thu May 19 21:15:20 2005 # Modifying user name: nhuang # Modification time: Thu May 19 21:17:26 2005 @MOLECULE **** 34 35 1 0 1 SMALL GASTEIGER @ATOM 1 N1 -2.7990 13.9840 14.4490 N.4 1 GP6910 0.3622 2 N2 -2.0060 12.2130 15.6660 N.pl3 1 GP6910 -0.3206 3 C1 -2.3010 13.5080 15.5820 C.2 1 GP6910 0.1066 4 C2 -1.8870 14.3700 16.6050 C.ar 1 GP6910 0.0427 5 C3 -1.9370 15.7610 16.4670 C.ar 1 GP6910 -0.0461 6 C4 -1.5410 16.6110 17.5040 C.ar 1 GP6910 -0.0396 7 C5 -1.0780 16.0860 18.7200 C.ar 1 GP6910 0.0348 8 C6 -1.0270 14.6990 18.8660 C.ar 1 GP6910 -0.0396 9 C7 -1.4250 13.8630 17.8200 C.ar 1 GP6910 -0.0461 10 N3 -0.6720 16.8760 19.7460 N.am 1 GP6910 -0.2692 11 C8 0.2400 17.8600 19.6510 C.2 1 GP6910 0.3081 12 O1 0.7740 18.1990 18.5840 O.2 1 GP6910 -0.2522 13 N4 0.5310 18.4530 20.8150 N.am 1 GP6910 -0.2692 14 C9 1.5460 19.2940 21.0740 C.ar 1 GP6910 0.0349 15 C10 1.3980 20.2380 22.0940 C.ar 1 GP6910 -0.0391 16 C11 2.4440 21.1080 22.4110 C.ar 1 GP6910 -0.0416 17 C12 3.6410 21.0470 21.6980 C.ar 1 GP6910 0.0411 18 C13 3.7940 20.1190 20.6750 C.ar 1 GP6910 -0.0416 19 C14 2.7500 19.2470 20.3620 C.ar 1 GP6910 -0.0391 20 CL 4.9500 22.0990 22.0540 Cl 1 GP6910 -0.0835 21 H1 -3.0322 14.9841 14.3689 H 1 GP6910 0.2422 22 H2 -2.9526 13.3537 13.6490 H 1 GP6910 0.2422 23 H3 -1.6185 11.8287 16.5395 H 1 GP6910 0.1469 24 H4 -2.1652 11.5950 14.8575 H 1 GP6910 0.1469 25 H5 -2.2904 16.1892 15.5360 H 1 GP6910 0.0626 26 H6 -1.5921 17.6851 17.3674 H 1 GP6910 0.0636 27 H7 -0.6764 14.2678 19.7967 H 1 GP6910 0.0636 28 H8 -1.3734 12.7888 17.9563 H 1 GP6910 0.0626 29 H9 -1.0831 16.7138 20.6430 H 1 GP6910 0.1564 30 H10 -0.0778 18.2460 21.5808 H 1 GP6910 0.1564 31 H11 0.4650 20.2955 22.6429 H 1 GP6910 0.0636 32 H12 2.3253 21.8301 23.2107 H 1 GP6910 0.0633 33 H13 4.7241 20.0723 20.1201 H 1 GP6910 0.0633 34 H14 2.8728 18.5273 19.5607 H 1 GP6910 0.0636 @BOND 1 1 3 2 2 3 2 1 3 3 4 1 4 4 9 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 10 1 9 7 8 ar 10 8 9 ar 11 10 11 am 12 11 13 am 13 11 12 2 14 13 14 1 15 14 19 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 20 1 20 17 18 ar 21 18 19 ar 22 1 21 1 23 1 22 1 24 2 23 1 25 2 24 1 26 5 25 1 27 6 26 1 28 8 27 1 29 9 28 1 30 10 29 1 31 13 30 1 32 15 31 1 33 16 32 1 34 18 33 1 35 19 34 1 @SUBSTRUCTURE 1 GP6910 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 19 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19