1322 C(3) C(3) N(2) 6
1323 C(3) N(2) N(3) 5
1324 C(4) N(2) N(3) 5
1330 C(3) C(3) F 6
1331 C(3) C(3) C(4) 6
1332 H C(3) C(3) 6
1333 C(3) N(3) O 5
1334 C(3) C(3) N(2) 5
1335 C(3) N(2) N(3) 55
2103 N(3) 0
2104 O(2) 0
2105 S(2) 0
5101 S(2) H C(3) 0
5102 C(3) C(3) 5
5103 C(3) C(3) 5
Table II (Continued). Transferable Atom Equivalent Atom Types.
Library Number Atom Type (Valency) Connectivity (Valency) Ring
6101 Cl(1) C(3) 0
7101 F(1) C(4) 0
3 -1.75e-04 -1.5e-04
4 -1.5e-04 -1.25e-04
5 -1.25e-04 -0.0001
6 -0.0001 -7.5e-05
7 -7.5e-05 -5.0e-05
8 -5.0e-05 -2.5e-05
9 -2.5e-05 0.0
2 -0.0004 -0.00035
3 -0.00035 -0.0003
4 -0.0003 -0.00025
5 -0.00025 -0.0002
6 -0.0002 -0.00015
7 -0.00015 -0.0001
8 -0.0001 -0.00005
9 -0.00005 0.000
Table IV (Continued). TAE/RECON Surface Histogram Bin limits and sizes (au).
Surface Integral Electrostatic Potential 10 Bins (atomic units)
1 -0.080
2 -0.080 0.060
3 -0.060 -0.040
4 -0.040 -0.020
5 -0.020 0.0
6 0.0 0.020
7 0.020 0.040
8 0.040 0.060
9 0.060 0.080
Table V. TAE/RECON PETN Molecular Surface Properties (au).
Bins 1-5 0.73680E+03 0.28025E+02 0.29326E+02 0.25505E+02 0.27326E+02 Bins 6-10 0.24411E+02 0.27030E+02 0.26317E+02 0.34225E+02 0.00000E+00
Surf Int Del(K) N Min Val Max Val Int Avg
-.444004E+01 -.683721E+01 0.172855E+01 -.462714E-02
Histogram Results
Bins 1-5 0.95824E+02 0.81795E+02 0.15285E+03 0.18901E+03 0.85478E+02 Bins 6-10 0.44637E+02 0.29956E+02 0.25054E+02 0.22467E+02 0.23189E+03
Surf Int K Min Val Max Val Int Avg
-.403331E+00 -.936953E-03 -.598749E-11 -.420326E-03
Histogram Results
Bins 1-5 0.38926E+01 0.98630E+01 0.21194E+02 0.69506E+02 0.13194E+03 Bins 6-10 0.22613E+03 0.20384E+03 0.14301E+03 0.14960E+03 0.00000E+00
Surf Int Del(G) N Min Val Max Val Int Avg
0.113215E+02 -.123493E+02 0.339470E+02 0.117986E-01
Histogram Results
Bins 1-5 0.78601E+03 0.20374E+02 0.19916E+02 0.22470E+02 0.18699E+02 Bins 6-10 0.20175E+02 0.24219E+02 0.20823E+02 0.25725E+02 0.55598E+00
Surf Int G Min Val Max Val Int Avg
0.166485E+01 0.138256E-10 0.471292E-02 0.173500E-02
Histogram Results
Table V (Continued). TAE/RECON PETN Molecular Surface Properties (au).
Surf Int Elec. Pot. Min Val Max Val Int Avg
0.142984E+02 -.792030E-01 0.320887E-01 0.149009E-01
Histogram Results
Bins 1-5 0.23564E+03 0.51361E+02 0.54313E+02 0.60546E+02 0.56938E+02 Bins 6-10 0.44505E+02 0.34290E+02 0.28191E+02 0.30182E+02 0.36360E+03
piV sigmaPV sigmaNV sumsigma sigmanew
0.23757E+02 0.34943E+03 0.62338E+02 0.41177E+03 0.12847E+00
Histogram Results
Bins 1-5 0.00000E+00 0.00000E+00 0.41842E+02 0.21593E+03 0.20103E+03 Bins 6-10 0.11959E+03 0.76191E+02 0.89688E+02 0.11843E+03 0.96861E+02
pipMIN pipMAX pipAVG
0.62143E+00 0.90146E+00 0.69549E+00
Histogram Results
