suppmat_table.doc 38KB Jun 05 2011 09:30:45 PM
A QSPR Analysis of HPLC Column Capacity Factors... Draft Copy &
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Table II. Transferable Atom Equivalent Atom Types.
Library Number Atom Type (Valency)
Connectivity (Valency)
Ring
1401
1402
1403
1404
1405
1407
1408
1409
1410
1411
1412
1413
1414
1420
1421
1422
1423
1424
1425
1426
C(4)
1301
1303
1304
1305
1306
1307
1308
1309
1310
1311
1312
1314
1315
1316
1317
1318
1319
1320
1321
C(3)
H
H
H
H
H
H
H
C(4)
H
H
H
H
H
C(4)
H
H
H
H
H
H
1
H
H
H
H
C(4)
H
C(4)
C(4)
H
C(4)
C(4)
H
H
F
C(4)
H
H
H
H
H
H
C(4)
C(4)
C(4)
C(4)
C(4)
C(4)
C(4)
C(4)
C(4)
C(4)
C(4)
N(3)
F
F
C(4)
H
H
H
H
C(4)
C(4)
C(3)
C(2)
C(4)
O(2)
O(2)
O(2)
N(3)
N(3)
N(3)
S(2)
S(2)
F
F
F
N(2)
C(3)
C(3)
N(3)
0
0
0
0
0
0
0
6
0
6
6
5
5
0
0
0
0
0
0
0
H
H
C(3)
C(3)
C(3)
C(3)
C(4)
H
C(4)
C(4)
H
C(3)
H
H
H
H
H
C(4)
C(4)
C(4)
H
C(4)
C(3)
C(3)
C(3)
C(4)
C(4)
O
O
C(3)
N(2)
N(2)
C(3)
N(2)
C(3)
C(3)
N(3)
C(3)
C(3)
C(3)
N(3)
O(2)
N(3)
S(2)
O
0
O(2)
Cl
N(3)
N(3)
O(2)
S(2)
S(2)
N(2)
O(2)
O
N(2)
0
0
6
56
6
56
0
0
0
0
5
56
5
5
5
6
6
0
5
A QSPR Analysis of HPLC Column Capacity Factors... Draft Copy &
1322
1323
1324
1330
1331
1332
1333
1334
1335
1336
C(3)
C(3)
C(4)
C(3)
C(3)
H
C(3)
C(3)
C(3)
C(4)
2
C(3)
N(2)
N(2)
C(3)
C(3)
C(3)
N(3)
C(3)
N(2)
N(2)
N(2)
N(3)
N(3)
F
C(4)
C(3)
O
N(2)
N(3)
N(2)
6
5
5
6
6
6
5
5
55
5
A QSPR Analysis of HPLC Column Capacity Factors... Draft Copy &
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Table II (Continued). Transferable Atom Equivalent Atom Types.
Library Number
Atom Type (Valency)
1201
1202
1203
C(2)
3301
3302
3303
3304
3305
3306
3308
3309
3310
3311
3312
3313
N(3)
3201
3202
3203
3204
3205
3206
3208
N(2)
3101
N(1)
4201
4202
4203
4204
O(2)
4101
4102
2101
2102
Connectivity (Valency)
Ring
C(4)
C(4)
H
N
C(2)
C(2)
0
0
0
H
(C3)
C(3)
H
C(3)
O
C(4)
C(3)
C(4)
C(4)
N(2)
C(3)
C(4)
C(3)
C(4)
C(3)
N(2)
O
C(4)
N(2)
C(4)
C(3)
N(2)
C(3)
0
5
6
0
5
0
0
55
0
0
55
0
C(3)
C(3)
N(3)
C(3)
C(3)
C(3)
C(3)
C(3)
N(2)
N(2)
N(2)
C(4)
N(3)
C(3)
5
5
5
5
0
5
0
C(2)
0
C(4)
C(3)
C(4)
C(3)
0
0
0
0
O(1)
C(3)
N(3)
0
0
H(1)
C(4)
C(3)
0
0
H
H
H
H
H
C(4)
H
C(3)
C(4)
C(4)
C(3)
H
H
H
C(4)
H
3
A QSPR Analysis of HPLC Column Capacity Factors... Draft Copy &
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2103
2104
2105
5101
5102
5103
5104
S(2)
H
C(3)
C(3)
C(4)
4
N(3)
O(2)
S(2)
0
0
0
C(3)
C(3)
C(3)
C(4)
0
5
5
5
A QSPR Analysis of HPLC Column Capacity Factors... Draft Copy &
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Table II (Continued). Transferable Atom Equivalent Atom Types.
Library Number
Atom Type (Valency)
Connectivity (Valency)
Ring
6101
Cl(1)
C(3)
0
7101
7102
F(1)
C(4)
C(3)
0
0
5
A QSPR Analysis of HPLC Column Capacity Factors... Draft Copy &
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Table IV. TAE/RECON Surface Histogram Bin limits and sizes (au).
PIP 20 Bins (atomic units)
Bin Number
Lower Limit > Upper Limit <
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
0.420
0.440
0.460
0.480
0.500
0.520
0.540
0.560
0.580
0.600
0.620
0.640
0.660
0.680
0700
0.720
0.740
0.760
0.780
0.420
0.440
0.460
0.480
0.500
0.520
0.540
0.560
0.580
0.600
0.620
0.640
0.660
0.680
0.700
0.720
0.740
0.760
0.780
Electrostatic Potential 10 Bins (atomic units)
1
2
3
4
5
6
7
8
9
10
-0.004
-0.003
-0.002
-0.001
0.000
0.001
0.002
0.003
0.004
-0.004
-0.003
-0.002
-0.001
0.000
0.001
0.002
0.003
0.004
Kinetic Energy K 10 Bins (atomic units)
1
2
-0.0002
-1.75e-04
-0.0002
6
A QSPR Analysis of HPLC Column Capacity Factors... Draft Copy &
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3
4
5
6
7
8
9
10
-1.5e-04
-1.25e-04
-0.0001
-7.5e-05
-5.0e-05
-2.5e-05
0.0
-1.75e-04
-1.5e-04
-1.25e-04
-0.0001
-7.5e-05
-5.0e-05
-2.5e-05
0.0
7
A QSPR Analysis of HPLC Column Capacity Factors... Draft Copy &
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Table IV (Continued). TAE/RECON Surface Histogram Bin limits and sizes (au).
Del(Kinetic Energy K)N 10 Bins (atomic units)
1
2
3
4
5
6
7
8
9
10
-0.00015
-0.0001
-0.00005
0.0
0.00005
0.0001
0.00015
0.0002
0.00025
-0.00015
-0.0001
-0.00005
0.0
0.00005
0.0001
0.00015
0.0002
0.00025
Kinetic Energy G 10 Bins (atomic units)
1
2
3
4
5
6
7
8
9
10
0.000005
0.000095
0.000185
0.000275
0.000365
0.000455
0.000545
0.000635
0.000725
0.000005
0.000095
0.000185
0.000275
0.000365
0.000455
0.000545
0.000635
0.000725
Del(Kinetic Energy G)N 10 Bins (atomic units)
1
2
3
4
5
6
7
8
9
10
0.000
-0.0008
-0.0007
-0.0006
-0.0005
-0.0004
-0.0003
-0.0002
-0.0001
0.000
-0.0008
-0.0007
-0.0006
-0.0005
-0.0004
-0.0003
-0.0002
-0.0001
Del(rho)N 10 Bins (electrons /au4)
1
-0.0004
8
A QSPR Analysis of HPLC Column Capacity Factors... Draft Copy &
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2
3
4
5
6
7
8
9
10
-0.00035
-0.0003
-0.00025
-0.0002
-0.00015
-0.0001
-0.00005
0.000
-0.0004
-0.00035
-0.0003
-0.00025
-0.0002
-0.00015
-0.0001
-0.00005
0.000
9
A QSPR Analysis of HPLC Column Capacity Factors... Draft Copy &
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Table IV (Continued). TAE/RECON Surface Histogram Bin limits and sizes (au).
Surface Integral Electrostatic Potential 10 Bins (atomic units)
1
2
3
4
5
6
7
8
9
10
-0.080
0.060
-0.040
-0.020
0.0
0.020
0.040
0.060
0.080
-0.080
-0.060
-0.040
-0.020
0.0
0.020
0.040
0.060
0.080
10
A QSPR Analysis of HPLC Column Capacity Factors... Draft Copy &
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Table V. TAE/RECON PETN Molecular Surface Properties (au).
Mol. Surf. Area (au2)
959.565897
Surf Int Del(rho) N Min Val
Max Val
Int Avg
-.402849E+01 -.372462E-02 -.417374E-10 -.419824E-02
Histogram Results
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
Bins 1-5 0.93616E+01 0.11702E+03 0.11693E+03 0.13967E+03 0.19677E+03
Bins 6-10 0.23976E+03 0.10690E+03 0.23820E+02 0.46105E+01 0.41307E+01
11
A QSPR Analysis of HPLC Column Capacity Factors... Draft Copy &
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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
Bins
Bins
Bins
Bins
Histogram Results
1-5 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
6-10 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
11-15 0.00000E+00 0.10012E+03 0.15524E+03 0.17379E+03 0.15525E+03
16-20 0.13073E+03 0.76973E+02 0.63257E+02 0.40952E+02 0.63247E+02
12
-
Table II. Transferable Atom Equivalent Atom Types.
Library Number Atom Type (Valency)
Connectivity (Valency)
Ring
1401
1402
1403
1404
1405
1407
1408
1409
1410
1411
1412
1413
1414
1420
1421
1422
1423
1424
1425
1426
C(4)
1301
1303
1304
1305
1306
1307
1308
1309
1310
1311
1312
1314
1315
1316
1317
1318
1319
1320
1321
C(3)
H
H
H
H
H
H
H
C(4)
H
H
H
H
H
C(4)
H
H
H
H
H
H
1
H
H
H
H
C(4)
H
C(4)
C(4)
H
C(4)
C(4)
H
H
F
C(4)
H
H
H
H
H
H
C(4)
C(4)
C(4)
C(4)
C(4)
C(4)
C(4)
C(4)
C(4)
C(4)
C(4)
N(3)
F
F
C(4)
H
H
H
H
C(4)
C(4)
C(3)
C(2)
C(4)
O(2)
O(2)
O(2)
N(3)
N(3)
N(3)
S(2)
S(2)
F
F
F
N(2)
C(3)
C(3)
N(3)
0
0
0
0
0
0
0
6
0
6
6
5
5
0
0
0
0
0
0
0
H
H
C(3)
C(3)
C(3)
C(3)
C(4)
H
C(4)
C(4)
H
C(3)
H
H
H
H
H
C(4)
C(4)
C(4)
H
C(4)
C(3)
C(3)
C(3)
C(4)
C(4)
O
O
C(3)
N(2)
N(2)
C(3)
N(2)
C(3)
C(3)
N(3)
C(3)
C(3)
C(3)
N(3)
O(2)
N(3)
S(2)
O
0
O(2)
Cl
N(3)
N(3)
O(2)
S(2)
S(2)
N(2)
O(2)
O
N(2)
0
0
6
56
6
56
0
0
0
0
5
56
5
5
5
6
6
0
5
A QSPR Analysis of HPLC Column Capacity Factors... Draft Copy &
1322
1323
1324
1330
1331
1332
1333
1334
1335
1336
C(3)
C(3)
C(4)
C(3)
C(3)
H
C(3)
C(3)
C(3)
C(4)
2
C(3)
N(2)
N(2)
C(3)
C(3)
C(3)
N(3)
C(3)
N(2)
N(2)
N(2)
N(3)
N(3)
F
C(4)
C(3)
O
N(2)
N(3)
N(2)
6
5
5
6
6
6
5
5
55
5
A QSPR Analysis of HPLC Column Capacity Factors... Draft Copy &
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Table II (Continued). Transferable Atom Equivalent Atom Types.
Library Number
Atom Type (Valency)
1201
1202
1203
C(2)
3301
3302
3303
3304
3305
3306
3308
3309
3310
3311
3312
3313
N(3)
3201
3202
3203
3204
3205
3206
3208
N(2)
3101
N(1)
4201
4202
4203
4204
O(2)
4101
4102
2101
2102
Connectivity (Valency)
Ring
C(4)
C(4)
H
N
C(2)
C(2)
0
0
0
H
(C3)
C(3)
H
C(3)
O
C(4)
C(3)
C(4)
C(4)
N(2)
C(3)
C(4)
C(3)
C(4)
C(3)
N(2)
O
C(4)
N(2)
C(4)
C(3)
N(2)
C(3)
0
5
6
0
5
0
0
55
0
0
55
0
C(3)
C(3)
N(3)
C(3)
C(3)
C(3)
C(3)
C(3)
N(2)
N(2)
N(2)
C(4)
N(3)
C(3)
5
5
5
5
0
5
0
C(2)
0
C(4)
C(3)
C(4)
C(3)
0
0
0
0
O(1)
C(3)
N(3)
0
0
H(1)
C(4)
C(3)
0
0
H
H
H
H
H
C(4)
H
C(3)
C(4)
C(4)
C(3)
H
H
H
C(4)
H
3
A QSPR Analysis of HPLC Column Capacity Factors... Draft Copy &
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2103
2104
2105
5101
5102
5103
5104
S(2)
H
C(3)
C(3)
C(4)
4
N(3)
O(2)
S(2)
0
0
0
C(3)
C(3)
C(3)
C(4)
0
5
5
5
A QSPR Analysis of HPLC Column Capacity Factors... Draft Copy &
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Table II (Continued). Transferable Atom Equivalent Atom Types.
Library Number
Atom Type (Valency)
Connectivity (Valency)
Ring
6101
Cl(1)
C(3)
0
7101
7102
F(1)
C(4)
C(3)
0
0
5
A QSPR Analysis of HPLC Column Capacity Factors... Draft Copy &
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Table IV. TAE/RECON Surface Histogram Bin limits and sizes (au).
PIP 20 Bins (atomic units)
Bin Number
Lower Limit > Upper Limit <
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
0.420
0.440
0.460
0.480
0.500
0.520
0.540
0.560
0.580
0.600
0.620
0.640
0.660
0.680
0700
0.720
0.740
0.760
0.780
0.420
0.440
0.460
0.480
0.500
0.520
0.540
0.560
0.580
0.600
0.620
0.640
0.660
0.680
0.700
0.720
0.740
0.760
0.780
Electrostatic Potential 10 Bins (atomic units)
1
2
3
4
5
6
7
8
9
10
-0.004
-0.003
-0.002
-0.001
0.000
0.001
0.002
0.003
0.004
-0.004
-0.003
-0.002
-0.001
0.000
0.001
0.002
0.003
0.004
Kinetic Energy K 10 Bins (atomic units)
1
2
-0.0002
-1.75e-04
-0.0002
6
A QSPR Analysis of HPLC Column Capacity Factors... Draft Copy &
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3
4
5
6
7
8
9
10
-1.5e-04
-1.25e-04
-0.0001
-7.5e-05
-5.0e-05
-2.5e-05
0.0
-1.75e-04
-1.5e-04
-1.25e-04
-0.0001
-7.5e-05
-5.0e-05
-2.5e-05
0.0
7
A QSPR Analysis of HPLC Column Capacity Factors... Draft Copy &
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Table IV (Continued). TAE/RECON Surface Histogram Bin limits and sizes (au).
Del(Kinetic Energy K)N 10 Bins (atomic units)
1
2
3
4
5
6
7
8
9
10
-0.00015
-0.0001
-0.00005
0.0
0.00005
0.0001
0.00015
0.0002
0.00025
-0.00015
-0.0001
-0.00005
0.0
0.00005
0.0001
0.00015
0.0002
0.00025
Kinetic Energy G 10 Bins (atomic units)
1
2
3
4
5
6
7
8
9
10
0.000005
0.000095
0.000185
0.000275
0.000365
0.000455
0.000545
0.000635
0.000725
0.000005
0.000095
0.000185
0.000275
0.000365
0.000455
0.000545
0.000635
0.000725
Del(Kinetic Energy G)N 10 Bins (atomic units)
1
2
3
4
5
6
7
8
9
10
0.000
-0.0008
-0.0007
-0.0006
-0.0005
-0.0004
-0.0003
-0.0002
-0.0001
0.000
-0.0008
-0.0007
-0.0006
-0.0005
-0.0004
-0.0003
-0.0002
-0.0001
Del(rho)N 10 Bins (electrons /au4)
1
-0.0004
8
A QSPR Analysis of HPLC Column Capacity Factors... Draft Copy &
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2
3
4
5
6
7
8
9
10
-0.00035
-0.0003
-0.00025
-0.0002
-0.00015
-0.0001
-0.00005
0.000
-0.0004
-0.00035
-0.0003
-0.00025
-0.0002
-0.00015
-0.0001
-0.00005
0.000
9
A QSPR Analysis of HPLC Column Capacity Factors... Draft Copy &
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Table IV (Continued). TAE/RECON Surface Histogram Bin limits and sizes (au).
Surface Integral Electrostatic Potential 10 Bins (atomic units)
1
2
3
4
5
6
7
8
9
10
-0.080
0.060
-0.040
-0.020
0.0
0.020
0.040
0.060
0.080
-0.080
-0.060
-0.040
-0.020
0.0
0.020
0.040
0.060
0.080
10
A QSPR Analysis of HPLC Column Capacity Factors... Draft Copy &
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Table V. TAE/RECON PETN Molecular Surface Properties (au).
Mol. Surf. Area (au2)
959.565897
Surf Int Del(rho) N Min Val
Max Val
Int Avg
-.402849E+01 -.372462E-02 -.417374E-10 -.419824E-02
Histogram Results
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
Bins 1-5 0.93616E+01 0.11702E+03 0.11693E+03 0.13967E+03 0.19677E+03
Bins 6-10 0.23976E+03 0.10690E+03 0.23820E+02 0.46105E+01 0.41307E+01
11
A QSPR Analysis of HPLC Column Capacity Factors... Draft Copy &
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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
Bins
Bins
Bins
Bins
Histogram Results
1-5 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
6-10 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
11-15 0.00000E+00 0.10012E+03 0.15524E+03 0.17379E+03 0.15525E+03
16-20 0.13073E+03 0.76973E+02 0.63257E+02 0.40952E+02 0.63247E+02
12