diff CADDSuite-1.0/data/OpenBabel/mm2.prm @ 14:55c32b55c2c2

Uploaded Version 1.1
author marcel
date Thu, 12 Jan 2012 11:00:43 -0500
parents
children
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite-1.0/data/OpenBabel/mm2.prm	Thu Jan 12 11:00:43 2012 -0500
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+
+      ##############################
+      ##                          ##
+      ##  Force Field Definition  ##
+      ##                          ##
+      ##############################
+
+
+forcefield              MM2-1991
+
+bondunit                71.94
+bond-cubic              -2.0
+bond-quartic            1.25       !! keeps Ebond positive; not in "real" MM2
+angleunit               0.02191418
+angle-sextic            0.00000007
+strbndunit              2.51118
+mm2-strbnd
+opbendunit              0.02191418
+torsionunit             0.5
+vdwtype                 BUCKINGHAM
+radiusrule              ARITHMETIC
+radiustype              R-MIN
+radiussize              RADIUS
+epsilonrule             GEOMETRIC
+a-expterm               290000.0
+b-expterm               12.5
+c-expterm               2.25
+vdw-14-scale            1.0
+chg-14-scale            1.0
+dielectric              1.5
+
+
+      #############################
+      ##                         ##
+      ##  Literature References  ##
+      ##                         ##
+      #############################
+
+
+N. L. Allinger, "Conformational Analysis. 130. MM2. A Hydrocarbon
+Force Field Utilizing V1 and V2 Torsional Terms", J. Am. Chem. Soc.,
+99, 8127-8134 (1977)
+
+J. T. Sprague, J. C. Tai, Y. Yuh and N. L. Allinger, "The MMP2
+Calculational Method", J. Comput. Chem., 8, 581-603 (1987)
+
+N. L. Allinger, R. A. Kok and M. R. Imam, "Hydrogen Bonding in MM2",
+J. Comput. Chem., 9, 591-595 (1988)
+
+All parameters in this file are from the "MM2 (1991) Parameter Set",
+as provided by Prof. N. L. Allinger, University of Georgia
+
+
+      #############################
+      ##                         ##
+      ##  Atom Type Definitions  ##
+      ##                         ##
+      #############################
+
+
+atom      1    C     "CSP3 ALKANE"             6     12.000     4
+atom      2    C     "CSP2 ALKENE"             6     12.000     3
+atom      3    C     "CSP2 CARBONYL"           6     12.000     3
+atom      4    C     "CSP ALKYNE, C=C=O"       6     12.000     2
+atom      5    H     "NONPOLAR HYDROGEN"       1      1.008     1
+atom      6    O     "-O- ALCOHOL, ETHER"      8     15.995     4
+atom      7    O     "=O CARBONYL"             8     15.995     1
+atom      8    N     "NSP3"                    7     14.003     4
+atom      9    N     "NSP2 AMIDE"              7     14.003     3
+atom     10    N     "NSP"                     7     14.003     1
+atom     11    F     "FLUORIDE"                9     18.998     1
+atom     12    Cl    "CHLORIDE"               17     34.969     1
+atom     13    Br    "BROMIDE"                35     78.918     1
+atom     14    I     "IODIDE"                 53    126.900     1
+atom     15    S     "-S- SULFIDE"            16     31.972     2
+atom     16    S+    ">S+ SULFONIUM"          16     31.972     2
+atom     17    S     ">S=O SULFOXIDE"         16     31.972     3
+atom     18    S     ">SO2 SULFONE"           16     31.972     4
+atom     19    Si    "SILANE"                 14     27.977     4
+atom     20    Lp    "LONE PAIR"               0      0.000     1
+atom     21    H     "-OH ALCOHOL"             1      1.008     1
+atom     22    C     "CYCLOPROPANE"            6     12.000     4
+atom     23    H     "NH AMINE"                1      1.008     1
+atom     24    H     "COOH CARBOXYL"           1      1.008     1
+atom     25    P     ">P- PHOSPHINE"          15     30.994     3
+atom     26    B     ">B- TRIGONAL"            5     11.009     3
+atom     27    B     ">B< TETRAHEDRAL"         5     11.009     4
+atom     28    H     "-H AMIDE, ENOL"          1      1.008     1
+atom     29    C*    "CARBON RADICAL"          6     12.000     3
+atom     30    C+    "CARBONIUM ION"           6     12.000     3
+atom     31    Ge    "GERMANIUM"              32     73.922     2
+atom     32    Sn    "TIN"                    50    117.902     2
+atom     33    Pb    "LEAD (IV)"              82    207.977     4
+atom     34    Se    "SELENIUM"               34     79.917     2
+atom     35    Te    "TELLURIUM"              52    129.907     2
+atom     36    D     "DEUTERIUM"               1      2.014     1
+atom     37    N     "-N= AZO,PYRIDINE"        7     14.003     3
+atom     38    C     "CSP2 CYCLOPROPENE"       6     12.000     3
+atom     39    N+    "NSP3 AMMONIUM"           7     14.003     4
+atom     40    N     "NSP2 PYRROLE"            7     14.003     3
+atom     41    O     "OSP2 FURAN"              8     15.995     3
+atom     42    S     "SSP2 THIOPHENE"         16     31.972     2
+atom     43    N     "-N=N-O AZOXY"            7     14.003     2
+atom     44    H     "-SH THIOL"               1      1.008     1
+atom     45    N     "AZIDE (CENTER-N)"        7     14.003     2
+atom     46    N     "NO2 NITRO"               7     14.003     3
+atom     47    O     "CARBOXYLATE"             8     15.995     1
+atom     48    H     "AMMONIUM"                1      1.008     1
+atom     49    O     "EPOXY"                   8     15.995     4
+atom     50    C     "BENZENE"                 6     12.000     3
+atom     51    He    "HELIUM"                  2      4.003     0
+atom     52    Ne    "NEON"                   10     20.179     0
+atom     53    Ar    "ARGON"                  18     39.948     0
+atom     54    Kr    "KRYPTON"                36     83.800     0
+atom     55    Xe    "XENON"                  54    131.300     0
+atom     59    Mg    "MAGNESIUM"              12     24.301     0
+atom     60    P     "PHOSPHORUS (V)"         15     30.994     4
+atom     61    Fe    "IRON (II)"              26     55.847     0
+atom     62    Fe    "IRON (III)"             26     55.847     0
+atom     63    Ni    "NICKEL (II)"            27     58.710     0
+atom     64    Ni    "NICKEL (III)"           27     58.710     0
+atom     65    Co    "COBALT (II)"            28     58.933     0
+atom     66    Co    "COBALT (III)"           28     58.933     0
+atom     69    O     "AMINE OXIDE"             8     15.995     1
+atom     70    O     "KETONIUM OXYGEN"         8     15.995     1
+atom     71    C     "KETONIUM CARBON"         6     12.000     2
+atom     72    N     "=N- IMINE, OXIME"        7     14.003     3
+atom     73    N+    "=N(+)- PYRIDINIUM"       7     14.003     3
+atom     74    N+    "=N(+)- IMMINIUM"         7     14.003     3
+atom     75    N     "N-OH OXIME"              7     14.003     3
+
+
+      ################################
+      ##                            ##
+      ##  Van der Waals Parameters  ##
+      ##                            ##
+      ################################
+
+
+vdw           1               1.900      0.044
+vdw           2               1.940      0.044
+vdw           3               1.940      0.044
+vdw           4               1.940      0.044
+vdw           5               1.500      0.047      0.915
+vdw           6               1.740      0.050
+vdw           7               1.740      0.066
+vdw           8               1.820      0.055
+vdw           9               1.820      0.055
+vdw          10               1.820      0.055
+vdw          11               1.650      0.078
+vdw          12               2.030      0.240
+vdw          13               2.180      0.320
+vdw          14               2.320      0.424
+vdw          15               2.110      0.202
+vdw          16               2.110      0.202
+vdw          17               2.110      0.202
+vdw          18               2.110      0.202
+vdw          19               2.250      0.140
+vdw          20               1.200      0.016
+vdw          21               0.950      0.036
+vdw          22               1.900      0.044
+vdw          23               1.050      0.034
+vdw          24               0.900      0.015
+vdw          25               2.180      0.168
+vdw          26               1.980      0.034
+vdw          27               1.980      0.034
+vdw          28               0.900      0.015
+vdw          29               1.940      0.044
+vdw          30               1.940      0.044
+vdw          31               2.400      0.200
+vdw          32               2.550      0.270
+vdw          33               2.700      0.340
+vdw          34               2.250      0.276
+vdw          35               2.400      0.368
+vdw          36               1.497      0.047      0.915
+vdw          37               1.820      0.055
+vdw          38               1.940      0.044
+vdw          39               1.820      0.055
+vdw          40               1.820      0.055
+vdw          41               1.740      0.050
+vdw          42               2.110      0.202
+vdw          43               1.820      0.055
+vdw          44               0.000      0.000
+vdw          45               1.820      0.055
+vdw          46               1.820      0.055
+vdw          47               1.740      0.050
+vdw          48               0.900      0.015
+vdw          49               1.740      0.050
+vdw          50               1.940      0.044
+vdw          51               1.530      0.026
+vdw          52               1.600      0.090
+vdw          53               1.990      0.268
+vdw          54               2.150      0.358
+vdw          55               2.280      0.495
+vdw          59               2.200      0.015
+vdw          60               2.200      0.168
+vdw          61               2.200      0.020
+vdw          62               2.200      0.020
+vdw          63               2.200      0.020
+vdw          64               2.200      0.020
+vdw          65               2.200      0.020
+vdw          66               2.200      0.020
+vdw          69               1.820      0.059
+vdw          70               1.740      0.066
+vdw          71               1.940      0.056
+vdw          72               1.820      0.055
+vdw          73               1.820      0.055
+vdw          74               1.820      0.055
+vdw          75               1.820      0.055
+
+
+      #####################################
+      ##                                 ##
+      ##  Van der Waals Pair Parameters  ##
+      ##                                 ##
+      #####################################
+
+
+vdwpr         1    5          3.340      0.046
+vdwpr         1   36          3.337      0.046
+vdwpr         2   21          2.340      1.100
+vdwpr         2   23          2.340      0.400
+vdwpr         2   24          2.340      1.000
+vdwpr         2   28          2.340      1.000
+vdwpr         6   21          1.830      1.300
+vdwpr         6   23          1.830      0.600
+vdwpr         6   24          2.140      2.200
+vdwpr         6   28          2.140      2.400
+vdwpr         7   21          2.140      2.950
+vdwpr         7   23          2.140      0.400
+vdwpr         7   24          2.030      3.000
+vdwpr         7   28          2.030      3.000
+vdwpr         8   21          2.220      2.000
+vdwpr         8   23          2.220      0.400
+vdwpr         8   24          2.220      1.400
+vdwpr         8   28          2.220      1.000
+vdwpr        11   21          2.050      0.800
+vdwpr        11   23          2.050      0.200
+vdwpr        11   24          2.050      0.600
+vdwpr        11   28          2.050      0.400
+vdwpr        12   21          2.430      3.600
+vdwpr        12   23          2.430      0.200
+vdwpr        12   24          2.430      0.600
+vdwpr        12   28          2.430      0.400
+vdwpr        13   21          2.580      0.800
+vdwpr        13   23          2.580      0.200
+vdwpr        13   24          2.580      0.600
+vdwpr        13   28          2.580      0.400
+vdwpr        14   21          2.720      0.600
+vdwpr        14   23          2.720      0.400
+vdwpr        14   24          2.720      0.400
+vdwpr        14   28          2.720      0.200
+vdwpr        15   21          2.510      0.400
+vdwpr        15   23          2.510      0.200
+vdwpr        15   24          2.510      0.400
+vdwpr        15   28          2.510      0.200
+
+
+      ##################################
+      ##                              ##
+      ##  Bond Stretching Parameters  ##
+      ##                              ##
+      ##################################
+
+
+bond          1    1          4.400      1.523
+bond          1    2          4.400      1.497
+bond          1    3          4.400      1.509
+bond          1    4          5.200      1.470
+bond          1    5          4.600      1.113
+bond          1    6          5.360      1.402
+bond          1    8          5.100      1.438
+bond          1    9          3.520      1.437
+bond          1   11          5.100      1.392
+bond          1   12          3.230      1.795
+bond          1   13          2.300      1.949
+bond          1   14          2.200      2.149
+bond          1   15          3.213      1.815
+bond          1   16          3.213      1.816
+bond          1   17          3.213      1.805
+bond          1   18          3.213      1.784
+bond          1   19          2.970      1.880
+bond          1   22          4.400      1.502
+bond          1   25          2.910      1.856
+bond          1   29          4.400      1.497
+bond          1   31          2.700      1.950
+bond          1   32          2.124      2.147
+bond          1   33          1.900      2.242
+bond          1   34          2.680      1.948
+bond          1   35          2.700      2.140
+bond          1   36          4.600      1.108
+bond          1   37          3.950      1.470
+bond          1   38          4.400      1.497
+bond          1   39          5.100      1.499
+bond          1   41          5.360      1.414
+bond          1   43          3.950      1.488
+bond          1   46          7.000      1.498
+bond          1   50          4.400      1.497
+bond          1   70          3.000      1.480
+bond          1   71          4.400      1.509
+bond          1   72          3.950      1.470
+bond          2    2          9.600      1.337
+bond          2    3          9.600      1.351
+bond          2    4          9.900      1.313
+bond          2    5          4.600      1.101
+bond          2    6          6.000      1.355
+bond          2    8          6.320      1.377
+bond          2    9          5.000      1.410
+bond          2   11          5.400      1.320
+bond          2   12          3.400      1.719
+bond          2   13          2.500      1.881
+bond          2   14          2.480      2.075
+bond          2   19          3.500      1.865
+bond          2   22          4.400      1.467
+bond          2   25          2.910      1.828
+bond          2   37         11.090      1.260
+bond          2   38          9.600      1.336
+bond          2   40         11.090      1.266
+bond          2   41         10.000      1.225
+bond          2   42          6.471      1.459
+bond          2   46          5.050      1.463
+bond          2   72         11.090      1.260
+bond          3    3          9.600      1.415
+bond          3    5          4.600      1.113
+bond          3    6          5.050      1.338
+bond          3    7         10.800      1.208
+bond          3    9          6.400      1.385
+bond          3   22          4.400      1.447
+bond          3   36          4.600      1.130
+bond          3   72         11.090      1.280
+bond          4    4         15.600      1.212
+bond          4    5          5.900      1.090
+bond          4   10         17.730      1.158
+bond          5   15          3.800      1.345
+bond          5   16          3.800      1.346
+bond          5   17          3.800      1.346
+bond          5   18          3.800      1.346
+bond          5   19          2.720      1.489
+bond          5   22          4.600      1.086
+bond          5   25          3.330      1.437
+bond          5   29          4.600      1.101
+bond          5   31          2.570      1.530
+bond          5   32          2.229      1.696
+bond          5   33          1.894      1.775
+bond          5   34          3.170      1.472
+bond          5   35          2.850      1.670
+bond          5   38          4.600      1.072
+bond          5   71          4.600      1.113
+bond          6    6          3.950      1.428
+bond          6   19          5.500      1.626
+bond          6   20          4.600      0.600
+bond          6   21          4.600      0.942
+bond          6   24          7.200      0.972
+bond          6   25          2.900      1.615
+bond          6   28          7.200      0.972
+bond          7   17          5.000      1.480
+bond          7   18          8.412      1.450
+bond          7   43         10.800      1.268
+bond          7   46          7.500      1.220
+bond          8    8          5.600      1.381
+bond          8   20          6.100      0.600
+bond          8   23          6.100      1.020
+bond          9   18          6.100      1.660
+bond          9   28          5.900      1.022
+bond         15   15          3.100      2.024
+bond         19   19          1.850      2.332
+bond         19   22          3.500      1.860
+bond         20   37          6.100      0.600
+bond         20   41          4.600      0.600
+bond         20   72          6.100      0.600
+bond         22   22          4.400      1.474
+bond         22   38          4.400      1.488
+bond         22   46          4.350      1.477
+bond         23   37          5.240      1.022
+bond         23   40          6.100      1.050
+bond         23   72          5.240      1.022
+bond         28   41          7.200      0.972
+bond         33   33          0.980      2.891
+bond         37   37         10.720      1.248
+bond         37   40         11.000      1.230
+bond         37   43         10.720      1.257
+bond         38   38          9.600      1.303
+bond         39   48          6.100      1.045
+bond         50   50          8.065      1.392
+bond         70   71         10.000      1.236
+
+
+      ###########################################
+      ##                                       ##
+      ##  Bond Stretching Parameters (4-Ring)  ##
+      ##                                       ##
+      ###########################################
+
+
+bond4        22   22          4.400      1.528
+
+
+      ###########################################
+      ##                                       ##
+      ##  Bond Stretching Parameters (3-Ring)  ##
+      ##                                       ##
+      ###########################################
+
+
+bond3        22   22          4.400      1.503
+bond3        22   49          5.360      1.435
+
+
+      ################################
+      ##                            ##
+      ##  Angle Bending Parameters  ##
+      ##                            ##
+      ################################
+
+
+angle         1    1    1     0.450    109.470    109.510    109.500
+angle         1    1    2     0.450    109.470    109.510    109.500
+angle         1    1    3     0.450    107.800    109.900    110.000
+angle         1    1    4     0.450    109.470    112.400    109.000
+angle         1    1    5     0.360    109.390    109.410    110.000
+angle         1    1    6     0.700    107.500    107.700    107.400
+angle         1    1    8     0.570    109.470    108.800    109.500
+angle         1    1    9     0.500    109.280    110.780    109.280
+angle         1    1   11     0.650    109.500    107.500    109.500
+angle         1    1   12     0.560    108.200      0.000      0.000
+angle         1    1   13     0.630    108.200      0.000      0.000
+angle         1    1   14     0.490    108.900      0.000      0.000
+angle         1    1   15     0.550    109.000    107.000    106.500
+angle         1    1   16     0.420    107.800      0.000      0.000
+angle         1    1   17     0.420    106.000      0.000      0.000
+angle         1    1   18     0.420    102.000      0.000      0.000
+angle         1    1   19     0.400    109.000    110.900    112.700
+angle         1    1   22     0.450    112.400    112.400    112.400
+angle         1    1   25     0.480    111.500      0.000      0.000
+angle         1    1   29     0.450    110.000      0.000      0.000
+angle         1    1   31     0.640    110.500      0.000      0.000
+angle         1    1   32     0.560    110.200      0.000      0.000
+angle         1    1   33     0.300    110.200      0.000      0.000
+angle         1    1   34     0.500    108.200      0.000      0.000
+angle         1    1   35     0.450    108.200      0.000      0.000
+angle         1    1   36     0.360    109.390    109.410    110.000
+angle         1    1   37     0.380    110.740      0.000      0.000
+angle         1    1   39     0.570    103.500    102.700    103.900
+angle         1    1   41     0.700    107.500      0.000      0.000
+angle         1    1   43     0.380    104.640      0.000      0.000
+angle         1    1   46     0.600    106.000    106.800    106.800
+angle         1    1   50     0.450    109.470    109.510    109.500
+angle         1    1   70     0.700    104.000      0.000      0.000
+angle         1    1   71     0.450    107.800    109.900    110.000
+angle         2    1    2     0.450    109.470    109.510    109.500
+angle         2    1    3     0.470    109.470    110.510    110.200
+angle         2    1    4     0.470    109.470    110.510    110.200
+angle         2    1    5     0.360    109.390    109.410    110.000
+angle         2    1    6     0.700    109.500      0.000      0.000
+angle         2    1    8     1.045    110.740      0.000      0.000
+angle         2    1    9     0.500    109.800      0.000      0.000
+angle         2    1   11     0.650    109.000      0.000      0.000
+angle         2    1   12     0.560    109.500      0.000      0.000
+angle         2    1   15     0.420    107.800    107.800    109.500
+angle         2    1   16     0.420    107.800      0.000      0.000
+angle         2    1   19     0.500    109.500    110.500    113.000
+angle         2    1   22     0.450    112.400      0.000      0.000
+angle         2    1   36     0.360    109.390    109.410    110.000
+angle         2    1   37     0.380    110.510      0.000      0.000
+angle         2    1   39     1.045    110.740      0.000      0.000
+angle         2    1   43     0.380    110.510      0.000      0.000
+angle         3    1    3     0.470    109.470    110.510    110.200
+angle         3    1    5     0.370    107.900    108.800    109.470
+angle         3    1    6     0.700    109.500      0.000      0.000
+angle         3    1    8     1.045    110.740      0.000      0.000
+angle         3    1    9     0.820    109.800    111.100    109.800
+angle         3    1   11     0.650    109.200      0.000      0.000
+angle         3    1   12     0.560    109.800      0.000      0.000
+angle         3    1   13     0.630    109.100      0.000      0.000
+angle         3    1   14     0.490    108.900      0.000      0.000
+angle         3    1   15     0.420    107.800      0.000      0.000
+angle         3    1   16     0.420    107.800      0.000      0.000
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+angle         5   71   70     0.360    111.000    117.000      0.000
+angle         1   72    3     0.550    111.000      0.000      0.000
+angle         1   72   20     0.350    120.000      0.000      0.000
+angle         2   72    3     0.570    115.000      0.000      0.000
+angle         2   72   20     0.500    122.500      0.000      0.000
+angle         3   72   20     0.550    112.500      0.000      0.000
+angle         3   72   23     0.550    110.000      0.000      0.000
+angle        20   72   23     0.500    127.500      0.000      0.000
+
+
+      #########################################
+      ##                                     ##
+      ##  Angle Bending Parameters (4-Ring)  ##
+      ##                                     ##
+      #########################################
+
+
+angle4        1    1    1     0.340    109.470      0.000    109.500
+angle4        1    1    1     0.290      0.000    109.510      0.000
+angle4        1    1    2     0.360    109.470    109.510    109.500
+angle4        1    1    3     0.340    107.800    109.900    111.000
+angle4        1    1    6     0.530    107.400      0.000      0.000
+angle4        1    1    8     0.320    108.800      0.000      0.000
+angle4        1    1    9     0.550    106.500      0.000      0.000
+angle4        1    1   15     0.500    106.500    106.500    105.800
+angle4        1    1   19     0.300     94.500      0.000     94.500
+angle4        1    1   22     0.340      0.000    112.300    112.300
+angle4        1    1   31     0.640     92.000      0.000      0.000
+angle4        1    1   37     0.350    110.740      0.000      0.000
+angle4        1    1   39     0.450    108.800      0.000      0.000
+angle4        1    1   43     0.350    110.740      0.000      0.000
+angle4        2    1    2     0.340    109.470    109.510    109.500
+angle4        1    2    1     0.220    117.200      0.000      0.000
+angle4        1    2    2     0.340    121.400    122.000    120.000
+angle4        2    2    2     0.340    120.000      0.000      0.000
+angle4        1    3    1     0.300    116.600      0.000      0.000
+angle4        1    3    6     0.480    106.500      0.000      0.000
+angle4        1    3    9     0.660    113.000      0.000      0.000
+angle4        1    3   11     0.490     88.000      0.000      0.000
+angle4       22    3   22     0.300    116.600      0.000      0.000
+angle4        1    6    1     0.580    106.800      0.000      0.000
+angle4        1    6    3     0.450    109.900      0.000      0.000
+angle4        1    8    1     0.470    107.700      0.000      0.000
+angle4        1    9    3     0.600    119.800      0.000      0.000
+angle4        1   15    1     0.650     96.500      0.000      0.000
+angle4        1   19    1     0.450     90.500      0.000     90.500
+angle4        1   22   22     0.340      0.000    119.300      0.000
+angle4        3   22   22     0.340    119.300    119.300    119.300
+angle4       22   22   22     0.450    112.500     98.000      0.000
+angle4        1   31    1     0.490     88.000      0.000      0.000
+angle4        1   37   37     0.620    106.500      0.000      0.000
+angle4        1   37   43     0.480     99.100      0.000      0.000
+angle4        1   39    1     0.380    107.700      0.000      0.000
+angle4        1   43   37     0.350    114.000      0.000      0.000
+
+
+      #########################################
+      ##                                     ##
+      ##  Angle Bending Parameters (3-Ring)  ##
+      ##                                     ##
+      #########################################
+
+
+angle3       22   22   22     0.450     55.800     60.000     60.000
+angle3       22   22   38     0.450     48.000      0.000      0.000
+angle3       22   22   49     0.560     59.300      0.000      0.000
+angle3       38   22   38     0.450     53.000      0.000      0.000
+angle3       22   38   22     0.400     67.000      0.000      0.000
+angle3       22   38   38     0.550     80.000      0.000      0.000
+angle3       22   49   22     0.620     61.400      0.000      0.000
+
+
+      ###############################
+      ##                           ##
+      ##  Stretch-Bend Parameters  ##
+      ##                           ##
+      ###############################
+
+
+strbnd        1       0.120     0.090     0.000
+strbnd        2       0.120     0.090     0.000
+strbnd        3       0.120     0.090     0.000
+strbnd        4       0.120     0.090     0.000
+strbnd        6       0.120     0.090     0.000
+strbnd        8       0.120     0.090     0.000
+strbnd        9       0.120     0.090     0.000
+strbnd       15       0.250    -0.400     0.000
+strbnd       16       0.250    -0.400     0.000
+strbnd       17       0.250    -0.400     0.000
+strbnd       18       0.250    -0.400     0.000
+strbnd       19       0.200     0.060     0.000
+strbnd       22       0.120     0.090     0.000
+strbnd       25       0.200     0.060     0.000
+strbnd       26       0.120     0.090     0.000
+strbnd       27       0.120     0.090     0.000
+strbnd       29       0.120     0.090     0.000
+strbnd       30       0.120     0.090     0.000
+strbnd       34       0.450     0.000     0.000
+strbnd       37       0.120     0.090     0.000
+strbnd       38       0.120     0.090     0.000
+strbnd       39       0.120     0.090     0.000
+strbnd       40       0.120     0.090     0.000
+strbnd       41       0.120     0.090     0.000
+strbnd       42       0.250    -0.400     0.000
+strbnd       43       0.120     0.090     0.000
+strbnd       45       0.120     0.090     0.000
+strbnd       46       0.120     0.090     0.000
+strbnd       49       0.120     0.090     0.000
+strbnd       50       0.120     0.090     0.000
+strbnd       60       0.200     0.060     0.000
+strbnd       71       0.120     0.090     0.000
+strbnd       72       0.120     0.090     0.000
+
+
+      ####################################
+      ##                                ##
+      ##  Out-of-Plane Bend Parameters  ##
+      ##                                ##
+      ####################################
+
+
+opbend        2    1          0.050
+opbend        2    2          0.050
+opbend        2    3          0.050
+opbend        2    4          0.050
+opbend        2    5          0.050
+opbend        2    6          0.050
+opbend        2    7          0.050
+opbend        2    8          0.050
+opbend        2    9          0.050
+opbend        2   11          0.050
+opbend        2   12          0.050
+opbend        2   13          0.050
+opbend        2   14          0.050
+opbend        2   19          0.050
+opbend        2   22          0.050
+opbend        2   25          0.500
+opbend        2   37          0.050
+opbend        2   38          0.050
+opbend        2   40          0.050
+opbend        2   41          0.050
+opbend        2   42          0.050
+opbend        2   46          0.200
+opbend        2   72          0.050
+opbend        3    1          0.800
+opbend        3    2          0.800
+opbend        3    3          0.900
+opbend        3    4          0.800
+opbend        3    5          0.800
+opbend        3    6          0.800
+opbend        3    7          0.800
+opbend        3    8          0.800
+opbend        3    9          0.800
+opbend        3   22          0.800
+opbend        3   36          0.800
+opbend        3   72          0.050
+opbend        9    1          0.050
+opbend        9    2          0.050
+opbend        9    3          0.050
+opbend        9    4          0.050
+opbend        9    6          0.050
+opbend        9    7          0.050
+opbend        9    8          0.050
+opbend        9    9          0.050
+opbend        9   18          0.050
+opbend        9   28          0.010
+opbend       29    1          0.150
+opbend       29    5          0.150
+opbend       30    1          0.050
+opbend       30    5          0.050
+opbend       37    1          0.050
+opbend       37    1          0.050
+opbend       37    2          0.050
+opbend       37   20          0.050
+opbend       37   20          0.050
+opbend       37   23          0.050
+opbend       37   23          0.050
+opbend       37   37          0.050
+opbend       37   37          0.050
+opbend       37   40          0.050
+opbend       37   43          0.050
+opbend       38    2          0.050
+opbend       38    5          0.050
+opbend       38   22          0.050
+opbend       38   38          0.050
+opbend       40    2          0.050
+opbend       40   23          0.050
+opbend       40   37          0.050
+opbend       41    1          0.050
+opbend       41    2          0.050
+opbend       41   20          0.050
+opbend       41   28          0.050
+opbend       43    1          0.050
+opbend       43    7          0.050
+opbend       43   37          0.050
+opbend       46    1          0.200
+opbend       46    2          0.200
+opbend       46    7          0.200
+opbend       46   22          0.200
+opbend       50    1          0.050
+opbend       50    5          0.050
+opbend       50   50          0.050
+opbend       71    1          0.800
+opbend       71    5          0.800
+opbend       71   70          1.569
+opbend       72    1          0.050
+opbend       72    2          0.050
+opbend       72    3          0.050
+opbend       72   20          0.050
+opbend       72   23          0.050
+
+
+      ############################
+      ##                        ##
+      ##  Torsional Parameters  ##
+      ##                        ##
+      ############################
+
+
+torsion      1    1    1    1      0.200 0.0 1    0.270 180.0 2    0.093 0.0 3
+torsion      1    1    1    2      0.170 0.0 1    0.270 180.0 2    0.093 0.0 3
+torsion      1    1    1    3      0.050 0.0 1    0.370 180.0 2    0.000 0.0 3
+torsion      1    1    1    4      0.200 0.0 1   -0.260 180.0 2    0.093 0.0 3
+torsion      1    1    1    5      0.000 0.0 1    0.000 180.0 2    0.267 0.0 3
+torsion      1    1    1    6      0.100 0.0 1    0.100 180.0 2    0.180 0.0 3
+torsion      1    1    1    8      0.100 0.0 1    0.400 180.0 2    0.500 0.0 3
+torsion      1    1    1    9      0.000 0.0 1    0.000 180.0 2    0.400 0.0 3
+torsion      1    1    1   11      0.000 0.0 1   -0.086 180.0 2    0.930 0.0 3
+torsion      1    1    1   12      0.000 0.0 1   -0.250 180.0 2    0.550 0.0 3
+torsion      1    1    1   13      0.000 0.0 1   -0.410 180.0 2    1.060 0.0 3
+torsion      1    1    1   14      0.000 0.0 1   -0.500 180.0 2    0.267 0.0 3
+torsion      1    1    1   15      0.140 0.0 1    0.000 180.0 2    0.000 0.0 3
+torsion      1    1    1   16      0.000 0.0 1    0.000 180.0 2    0.483 0.0 3
+torsion      1    1    1   17      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
+torsion      1    1    1   18      0.200 0.0 1    0.270 180.0 2    0.093 0.0 3
+torsion      1    1    1   19      0.000 0.0 1    0.000 180.0 2    0.500 0.0 3
+torsion      1    1    1   22      0.200 0.0 1   -0.200 180.0 2    0.600 0.0 3
+torsion      1    1    1   25      0.000 0.0 1    0.000 180.0 2    0.400 0.0 3
+torsion      1    1    1   29      0.170 0.0 1    0.270 180.0 2    0.093 0.0 3
+torsion      1    1    1   31      0.000 0.0 1    0.000 180.0 2   -0.065 0.0 3
+torsion      1    1    1   32     -0.083 0.0 1   -0.083 180.0 2    0.050 0.0 3
+torsion      1    1    1   33      0.000 0.0 1   -0.008 180.0 2    0.110 0.0 3
+torsion      1    1    1   34      0.140 0.0 1    0.000 180.0 2    0.100 0.0 3
+torsion      1    1    1   35      0.000 0.0 1    0.200 180.0 2    0.400 0.0 3
+torsion      1    1    1   36      0.000 0.0 1    0.000 180.0 2    0.267 0.0 3
+torsion      1    1    1   37      0.000 0.0 1    0.000 180.0 2    0.100 0.0 3
+torsion      1    1    1   39      0.100 0.0 1    0.400 180.0 2    0.500 0.0 3
+torsion      1    1    1   43      0.000 0.0 1    0.000 180.0 2    0.100 0.0 3
+torsion      1    1    1   46      0.000 0.0 1    0.000 180.0 2    0.800 0.0 3
+torsion      1    1    1   50      0.170 0.0 1    0.270 180.0 2    0.093 0.0 3
+torsion      1    1    1   70      0.129 0.0 1   -0.650 180.0 2    0.817 0.0 3
+torsion      1    1    1   71      0.050 0.0 1    0.370 180.0 2    0.000 0.0 3
+torsion      2    1    1    2      2.100 0.0 1    0.270 180.0 2    0.093 0.0 3
+torsion      2    1    1    3      0.000 0.0 1    0.000 180.0 2    0.180 0.0 3
+torsion      2    1    1    4      0.000 0.0 1    0.000 180.0 2    0.093 0.0 3
+torsion      2    1    1    5      0.000 0.0 1    0.000 180.0 2    0.500 0.0 3
+torsion      2    1    1    6      0.000 0.0 1    0.000 180.0 2    0.180 0.0 3
+torsion      2    1    1    8      0.000 0.0 1    0.000 180.0 2    0.180 0.0 3
+torsion      2    1    1    9      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
+torsion      2    1    1   15      0.000 0.0 1    0.000 180.0 2    0.483 0.0 3
+torsion      2    1    1   16      0.000 0.0 1    0.000 180.0 2    0.483 0.0 3
+torsion      2    1    1   19      0.000 0.0 1    0.000 180.0 2    0.167 0.0 3
+torsion      2    1    1   36      0.000 0.0 1    0.000 180.0 2    0.500 0.0 3
+torsion      2    1    1   39      0.000 0.0 1    0.000 180.0 2    0.180 0.0 3
+torsion      3    1    1    3      0.000 0.0 1    0.000 180.0 2    0.180 0.0 3
+torsion      3    1    1    5      0.000 0.0 1    0.000 180.0 2    0.180 0.0 3
+torsion      3    1    1    6      0.000 0.0 1    0.000 180.0 2    0.180 0.0 3
+torsion      3    1    1    8      0.000 0.0 1    0.400 180.0 2    0.500 0.0 3
+torsion      3    1    1    9      0.000 0.0 1    0.000 180.0 2    0.180 0.0 3
+torsion      3    1    1   11     -1.000 0.0 1    0.000 180.0 2    0.200 0.0 3
+torsion      3    1    1   12     -0.585 0.0 1    0.000 180.0 2    0.200 0.0 3
+torsion      3    1    1   13     -0.465 0.0 1    0.000 180.0 2    0.200 0.0 3
+torsion      3    1    1   15      0.000 0.0 1    0.000 180.0 2    0.483 0.0 3
+torsion      3    1    1   16      0.000 0.0 1    0.000 180.0 2    0.483 0.0 3
+torsion      3    1    1   25      0.000 0.0 1    0.000 180.0 2    0.400 0.0 3
+torsion      3    1    1   36      0.000 0.0 1    0.000 180.0 2    0.180 0.0 3
+torsion      3    1    1   39      0.000 0.0 1    0.400 180.0 2    0.500 0.0 3
+torsion      4    1    1    4      1.000 0.0 1    0.000 180.0 2    0.093 0.0 3
+torsion      4    1    1    5      0.000 0.0 1    0.000 180.0 2    0.400 0.0 3
+torsion      4    1    1    6      0.000 0.0 1   -0.400 180.0 2    0.180 0.0 3
+torsion      5    1    1    5      0.000 0.0 1    0.000 180.0 2    0.237 0.0 3
+torsion      5    1    1    6      0.000 0.0 1    0.000 180.0 2    0.180 0.0 3
+torsion      5    1    1    8     -0.150 0.0 1    0.000 180.0 2    0.150 0.0 3
+torsion      5    1    1    9      0.000 0.0 1    0.000 180.0 2    0.400 0.0 3
+torsion      5    1    1   11      0.000 0.0 1    0.000 180.0 2    0.351 0.0 3
+torsion      5    1    1   12      0.000 0.0 1    0.000 180.0 2    0.406 0.0 3
+torsion      5    1    1   13      0.000 0.0 1    0.000 180.0 2    0.385 0.0 3
+torsion      5    1    1   14      0.000 0.0 1    0.000 180.0 2    0.267 0.0 3
+torsion      5    1    1   15      0.000 0.0 1    0.000 180.0 2    0.330 0.0 3
+torsion      5    1    1   16      0.000 0.0 1    0.000 180.0 2    0.483 0.0 3
+torsion      5    1    1   17      0.000 0.0 1    0.000 180.0 2    0.125 0.0 3
+torsion      5    1    1   18      0.000 0.0 1    0.000 180.0 2    0.125 0.0 3
+torsion      5    1    1   19      0.000 0.0 1    0.000 180.0 2    0.105 0.0 3
+torsion      5    1    1   22      0.000 0.0 1    0.000 180.0 2    0.167 0.0 3
+torsion      5    1    1   25      0.000 0.0 1    0.000 180.0 2    0.330 0.0 3
+torsion      5    1    1   29      0.000 0.0 1    0.000 180.0 2    0.100 0.0 3
+torsion      5    1    1   31      0.000 0.0 1    0.000 180.0 2   -0.065 0.0 3
+torsion      5    1    1   32      0.000 0.0 1    0.000 180.0 2   -0.155 0.0 3
+torsion      5    1    1   33      0.000 0.0 1    0.000 180.0 2    0.040 0.0 3
+torsion      5    1    1   34      0.000 0.0 1    0.000 180.0 2    0.280 0.0 3
+torsion      5    1    1   35      0.000 0.0 1    0.000 180.0 2    0.540 0.0 3
+torsion      5    1    1   36      0.000 0.0 1    0.000 180.0 2    0.237 0.0 3
+torsion      5    1    1   37      0.000 0.0 1    0.000 180.0 2    0.500 0.0 3
+torsion      5    1    1   39     -0.150 0.0 1    0.000 180.0 2    0.150 0.0 3
+torsion      5    1    1   41      0.000 0.0 1    0.000 180.0 2    0.180 0.0 3
+torsion      5    1    1   43      0.000 0.0 1    0.000 180.0 2    0.500 0.0 3
+torsion      5    1    1   46      0.000 0.0 1    0.000 180.0 2    0.300 0.0 3
+torsion      5    1    1   50      0.000 0.0 1    0.000 180.0 2    0.500 0.0 3
+torsion      5    1    1   70      0.004 0.0 1    0.000 180.0 2    0.427 0.0 3
+torsion      5    1    1   71      0.000 0.0 1    0.000 180.0 2    0.180 0.0 3
+torsion      6    1    1    6      0.000 0.0 1   -0.600 180.0 2    0.300 0.0 3
+torsion      6    1    1    8      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
+torsion      6    1    1    9      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
+torsion      6    1    1   11      0.000 0.0 1   -1.400 180.0 2    0.180 0.0 3
+torsion      6    1    1   12      0.000 0.0 1   -1.400 180.0 2    0.180 0.0 3
+torsion      6    1    1   13      0.000 0.0 1   -1.400 180.0 2    0.180 0.0 3
+torsion      6    1    1   14      0.000 0.0 1   -1.400 180.0 2    0.180 0.0 3
+torsion      6    1    1   15     -0.800 0.0 1    0.900 180.0 2   -0.300 0.0 3
+torsion      6    1    1   17     -0.800 0.0 1    0.900 180.0 2   -0.300 0.0 3
+torsion      6    1    1   18     -0.800 0.0 1    0.000 180.0 2   -0.300 0.0 3
+torsion      6    1    1   39      0.000 0.0 1   -0.600 180.0 2    0.300 0.0 3
+torsion      6    1    1   70     -5.500 0.0 1   -2.500 180.0 2    2.000 0.0 3
+torsion      6    1    1   71     -7.225 0.0 1    0.000 180.0 2    0.740 0.0 3
+torsion      8    1    1    8     -0.400 0.0 1   -1.100 180.0 2    1.200 0.0 3
+torsion      8    1    1    9      1.170 0.0 1   -1.263 180.0 2    2.064 0.0 3
+torsion      9    1    1    9      0.000 0.0 1    0.000 180.0 2   -0.500 0.0 3
+torsion      9    1    1   15     -1.000 0.0 1   -0.300 180.0 2    0.400 0.0 3
+torsion      9    1    1   15      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
+torsion     11    1    1   11     -0.100 0.0 1   -2.000 180.0 2    0.200 0.0 3
+torsion     11    1    1   12      0.000 0.0 1    0.000 180.0 2    0.253 0.0 3
+torsion     11    1    1   13      0.000 0.0 1    0.000 180.0 2    0.253 0.0 3
+torsion     12    1    1   12     -0.240 0.0 1    0.620 180.0 2    0.540 0.0 3
+torsion     12    1    1   13      0.000 0.0 1    0.000 180.0 2    0.267 0.0 3
+torsion     13    1    1   13      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
+torsion     15    1    1   15     -0.800 0.0 1    0.900 180.0 2   -0.300 0.0 3
+torsion     15    1    1   17      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
+torsion     17    1    1   17      0.000 0.0 1    0.000 180.0 2    0.125 0.0 3
+torsion     19    1    1   19      0.000 0.0 1    0.000 180.0 2    0.167 0.0 3
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+torsion      5    1   18    1      0.000 0.0 1    0.000 180.0 2    0.550 0.0 3
+torsion      5    1   18    7      0.000 0.0 1    0.000 180.0 2    0.175 0.0 3
+torsion      5    1   18    9      0.000 0.0 1    0.000 180.0 2    0.125 0.0 3
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+torsion      1    1   19    2      0.000 0.0 1    0.000 180.0 2    0.167 0.0 3
+torsion      1    1   19    5      0.000 0.0 1    0.000 180.0 2    0.272 0.0 3
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+torsion      1    1   19   19      0.000 0.0 1    0.000 180.0 2    0.300 0.0 3
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+torsion      2    1   19    2      0.000 0.0 1    0.000 180.0 2    0.400 0.0 3
+torsion      2    1   19    5      0.000 0.0 1    0.000 180.0 2    0.167 0.0 3
+torsion      5    1   19    1      0.000 0.0 1    0.000 180.0 2    0.200 0.0 3
+torsion      5    1   19    2      0.000 0.0 1    0.000 180.0 2    0.117 0.0 3
+torsion      5    1   19    5      0.000 0.0 1    0.000 180.0 2    0.176 0.0 3
+torsion      5    1   19    6      0.000 0.0 1    0.000 180.0 2    0.210 0.0 3
+torsion      5    1   19   19      0.000 0.0 1    0.000 180.0 2    0.270 0.0 3
+torsion     19    1   19    1      0.000 0.0 1    0.000 180.0 2    0.167 0.0 3
+torsion     19    1   19    5      0.000 0.0 1    0.000 180.0 2    0.167 0.0 3
+torsion      1    1   22    1      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
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+torsion      1    1   22   22      0.300 0.0 1    0.000 180.0 2    0.450 0.0 3
+torsion      1    1   22   49      0.000 0.0 1    0.000 180.0 2    0.530 0.0 3
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+torsion      5    1   22    5      0.000 0.0 1    0.000 180.0 2    0.690 0.0 3
+torsion      5    1   22   22      0.000 0.0 1    0.000 180.0 2    0.120 0.0 3
+torsion      5    1   22   49      0.000 0.0 1    0.000 180.0 2    0.530 0.0 3
+torsion     22    1   22    1      0.200 0.0 1    0.270 180.0 2    0.093 0.0 3
+torsion     22    1   22    5      0.000 0.0 1    0.000 180.0 2    0.120 0.0 3
+torsion     22    1   22   22      0.000 0.0 1    0.000 180.0 2    0.300 0.0 3
+torsion     37    1   22    5      0.000 0.0 1    0.000 180.0 2    0.530 0.0 3
+torsion     37    1   22   22      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
+torsion     43    1   22    5      0.000 0.0 1    0.000 180.0 2    0.530 0.0 3
+torsion     43    1   22   22      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
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+torsion      1    1   25    2     -0.050 0.0 1   -0.100 180.0 2    0.300 0.0 3
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+torsion      5    1   25    2      0.050 0.0 1    0.000 180.0 2    0.200 0.0 3
+torsion      5    1   25    5      0.000 0.0 1    0.000 180.0 2    0.428 0.0 3
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+torsion      5    1   29    5      0.000 0.0 1    0.000 180.0 2    0.250 0.0 3
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+torsion      5    1   31    5      0.000 0.0 1    0.000 180.0 2    0.132 0.0 3
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+torsion      1    1   32    5      0.000 0.0 1    0.000 180.0 2    0.070 0.0 3
+torsion      5    1   32    1      0.000 0.0 1    0.000 180.0 2    0.089 0.0 3
+torsion      5    1   32    5      0.000 0.0 1    0.000 180.0 2    0.071 0.0 3
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+torsion      5    1   33   33      0.000 0.0 1    0.000 180.0 2    0.021 0.0 3
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+torsion      5    1   34    1      0.000 0.0 1    0.000 180.0 2    0.360 0.0 3
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+torsion      1    1   35    5      0.000 0.0 1   -0.200 180.0 2    0.300 0.0 3
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+torsion      1    1   37   43      0.340 0.0 1    0.000 180.0 2   -0.600 0.0 3
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+torsion      5    1   37   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
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+torsion      5    1   37   43      0.000 0.0 1    0.000 180.0 2   -0.316 0.0 3
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+torsion     22    1   37   43      0.000 0.0 1    0.000 180.0 2    0.100 0.0 3
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+torsion      1    1   39   48      0.000 0.0 1    0.120 180.0 2    0.100 0.0 3
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+torsion      5    1   39   48      0.000 0.0 1    0.000 180.0 2    0.250 0.0 3
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+torsion      5    1   41   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
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+torsion      5    1   43   37      0.000 0.0 1    0.000 180.0 2   -0.316 0.0 3
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+torsion     22    1   43   37      0.000 0.0 1    0.000 180.0 2    0.700 0.0 3
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+torsion     50    1   50   50      0.100 0.0 1    0.000 180.0 2    0.500 0.0 3
+torsion      1    1   70   71     -1.340 0.0 1    1.020 180.0 2   -0.900 0.0 3
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+torsion      1    1   71    5      0.730 0.0 1    0.270 180.0 2    0.680 0.0 3
+torsion      1    1   71   70     -0.250 0.0 1    0.200 180.0 2    0.000 0.0 3
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+torsion      5    1   71    5      0.180 0.0 1    0.000 180.0 2    0.275 0.0 3
+torsion      5    1   71   70      0.000 0.0 1    0.000 180.0 2   -0.270 0.0 3
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+torsion      6    1   71    5      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
+torsion      6    1   71   70     -3.870 0.0 1    5.700 180.0 2    0.000 0.0 3
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+torsion      1    2    2    5      0.000 0.0 1   12.500 180.0 2    0.000 0.0 3
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+torsion      1    2    2   12      0.320 0.0 1   15.500 180.0 2    0.000 0.0 3
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+torsion      2    2    2   14      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
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+torsion      2    2    2   22     -0.270 0.0 1   15.000 180.0 2    0.000 0.0 3
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+torsion      2    2    2   37      1.000 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion      2    2    2   40      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion      2    2    2   41      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion      2    2    2   42      0.000 0.0 1   15.000 180.0 2    2.600 0.0 3
+torsion      2    2    2   46      0.000 0.0 1    8.000 180.0 2    0.000 0.0 3
+torsion      3    2    2    3      0.000 0.0 1    8.700 180.0 2    0.000 0.0 3
+torsion      3    2    2    5      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion      3    2    2   14     -0.500 0.0 1   15.500 180.0 2    0.000 0.0 3
+torsion      4    2    2    5      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion      5    2    2    5      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion      5    2    2    6      0.000 0.0 1   16.250 180.0 2    0.000 0.0 3
+torsion      5    2    2    8      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion      5    2    2    9      0.000 0.0 1   12.000 180.0 2    0.000 0.0 3
+torsion      5    2    2   11      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion      5    2    2   12      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion      5    2    2   13      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion      5    2    2   14     -1.000 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion      5    2    2   19      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion      5    2    2   22      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion      5    2    2   25      0.000 0.0 1   16.250 180.0 2    0.000 0.0 3
+torsion      5    2    2   37      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
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+torsion      5    2    2   41      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion      5    2    2   42      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion      5    2    2   46      0.000 0.0 1    8.500 180.0 2    0.000 0.0 3
+torsion      5    2    2   72      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion      6    2    2    6     -2.000 0.0 1   16.250 180.0 2    0.000 0.0 3
+torsion      6    2    2   12     -0.500 0.0 1   15.500 180.0 2    0.000 0.0 3
+torsion      6    2    2   13      0.000 0.0 1   15.500 180.0 2    0.000 0.0 3
+torsion      6    2    2   14      0.000 0.0 1    5.250 180.0 2    0.000 0.0 3
+torsion     11    2    2   11     -2.060 0.0 1   15.500 180.0 2    0.000 0.0 3
+torsion     12    2    2   12     -1.600 0.0 1   15.500 180.0 2    0.000 0.0 3
+torsion     13    2    2   13     -0.800 0.0 1   15.500 180.0 2    0.000 0.0 3
+torsion     14    2    2   14     -3.840 0.0 1   15.500 180.0 2    0.000 0.0 3
+torsion     14    2    2   41     -1.000 0.0 1   15.500 180.0 2    0.000 0.0 3
+torsion     19    2    2   19      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion     37    2    2   37      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
+torsion     37    2    2   40      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion     40    2    2   40      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion     41    2    2   41     -2.000 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion     42    2    2   42      3.000 0.0 1   15.000 180.0 2    0.500 0.0 3
+torsion      1    2    3    1      2.600 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion      1    2    3    2      0.000 0.0 1   11.100 180.0 2    0.000 0.0 3
+torsion      1    2    3    5      3.300 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion      1    2    3    7      2.750 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion      2    2    3    1     -2.300 0.0 1   11.100 180.0 2    0.000 0.0 3
+torsion      2    2    3    2      0.500 0.0 1   11.100 180.0 2    0.000 0.0 3
+torsion      2    2    3    3     -0.900 0.0 1   15.500 180.0 2    0.000 0.0 3
+torsion      2    2    3    5      0.500 0.0 1   11.100 180.0 2    0.000 0.0 3
+torsion      2    2    3    6      0.000 0.0 1   16.250 180.0 2    0.000 0.0 3
+torsion      2    2    3    7      1.530 0.0 1    6.500 180.0 2    0.830 0.0 3
+torsion      2    2    3    9      0.000 0.0 1    1.500 180.0 2    0.000 0.0 3
+torsion      2    2    3   72      1.550 0.0 1    0.510 180.0 2    1.060 0.0 3
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+torsion      5    2    3    2      0.400 0.0 1   11.100 180.0 2    0.000 0.0 3
+torsion      5    2    3    3      0.000 0.0 1    9.800 180.0 2    0.000 0.0 3
+torsion      5    2    3    5      2.800 0.0 1   13.000 180.0 2    0.000 0.0 3
+torsion      5    2    3    7      3.000 0.0 1   11.100 180.0 2    0.000 0.0 3
+torsion      5    2    3   72      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion      2    2    4    4      0.000 0.0 1    0.001 180.0 2    0.000 0.0 3
+torsion      1    2    6    1      2.300 0.0 1    4.000 180.0 2    0.000 0.0 3
+torsion      1    2    6    2      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
+torsion      1    2    6   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
+torsion      2    2    6    1      3.530 0.0 1    2.300 180.0 2   -3.530 0.0 3
+torsion      2    2    6    2      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
+torsion      2    2    6    3      0.000 0.0 1    2.300 180.0 2    0.000 0.0 3
+torsion      2    2    6   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
+torsion      2    2    6   25      0.100 0.0 1    4.600 180.0 2    0.000 0.0 3
+torsion      2    2    6   28      2.000 0.0 1    1.700 180.0 2   -2.000 0.0 3
+torsion      5    2    6    1      3.000 0.0 1    3.100 180.0 2    0.000 0.0 3
+torsion      5    2    6    2      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
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+torsion      5    2    6   25     -0.100 0.0 1    2.000 180.0 2    0.000 0.0 3
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+torsion     40    2   37    2      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
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+torsion      1    6    6   21      2.865 0.0 1   -2.305 180.0 2    0.505 0.0 3
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+torsion     20    6    6   21      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
+torsion     21    6    6   21      0.753 0.0 1   -1.202 180.0 2   -0.250 0.0 3
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+torsion      1    6   19    6      0.000 0.0 1    0.000 180.0 2    0.150 0.0 3
+torsion     19    6   19    1      0.000 0.0 1    0.000 180.0 2    0.100 0.0 3
+torsion     19    6   19    5      0.000 0.0 1    0.000 180.0 2    0.100 0.0 3
+torsion     19    6   19    6      0.000 0.0 1    0.000 180.0 2    0.100 0.0 3
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+torsion     20    6   19    6      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
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+torsion      8    8    8   23      0.025 0.0 1    0.000 180.0 2    0.000 0.0 3
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+torsion     20    8    8   23      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
+torsion     23    8    8   23      1.800 0.0 1   -9.680 180.0 2    0.210 0.0 3
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+torsion      1    9   18    7     -0.500 0.0 1   -1.000 180.0 2    0.000 0.0 3
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+torsion     28    9   18    7      0.000 0.0 1    0.000 180.0 2    0.060 0.0 3
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+torsion      5   19   19   19      0.000 0.0 1    0.000 180.0 2    0.070 0.0 3
+torsion     19   19   19   19      0.000 0.0 1    0.000 180.0 2    0.100 0.0 3
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+torsion      5   19   22   22      0.000 0.0 1    0.000 180.0 2    0.083 0.0 3
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+torsion     19   22   22   22      0.220 0.0 1    0.270 180.0 2    0.093 0.0 3
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+torsion      5   22   38    5      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
+torsion      5   22   38   22      0.000 0.0 1    2.000 180.0 2    0.540 0.0 3
+torsion      5   22   38   38      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
+torsion     22   22   38    2      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
+torsion     22   22   38    5      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
+torsion     38   22   38    1      0.000 0.0 1    0.000 180.0 2    0.300 0.0 3
+torsion     38   22   38    2      0.100 0.0 1    0.000 180.0 2    0.500 0.0 3
+torsion     38   22   38    5      0.000 0.0 1    0.000 180.0 2    0.600 0.0 3
+torsion      5   22   46    7      0.000 0.0 1    1.000 180.0 2    0.000 0.0 3
+torsion     22   22   46    7      0.000 0.0 1    2.000 180.0 2    0.000 0.0 3
+torsion      1   22   49   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
+torsion      1   22   49   22      0.000 0.0 1    0.000 180.0 2    1.210 0.0 3
+torsion      2   22   49   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
+torsion      2   22   49   22      0.000 0.0 1    0.000 180.0 2    1.210 0.0 3
+torsion      5   22   49   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
+torsion      5   22   49   22      0.000 0.0 1    0.000 180.0 2    1.210 0.0 3
+torsion     22   22   49   20      0.000 0.0 1    0.000 180.0 2    0.000 0.0 3
+torsion      1   33   33    1      0.000 0.0 1    0.000 180.0 2    0.021 0.0 3
+torsion      1   37   37    1     -1.900 0.0 1   10.000 180.0 2    0.000 0.0 3
+torsion      1   37   37   20      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
+torsion      2   37   37    2      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
+torsion      2   37   37   20      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
+torsion     20   37   37   20      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
+torsion     20   37   37   23      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
+torsion     23   37   37   23      2.400 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion      2   37   40    2      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
+torsion      2   37   40   23      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
+torsion     20   37   40    2      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
+torsion     20   37   40   23      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
+torsion      1   37   43    1     -1.900 0.0 1   10.000 180.0 2    0.000 0.0 3
+torsion      1   37   43    7     -5.400 0.0 1   10.000 180.0 2    0.000 0.0 3
+torsion     20   37   43    1      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
+torsion     20   37   43    7      0.000 0.0 1   10.000 180.0 2    0.000 0.0 3
+torsion      1   38   38   22     -0.100 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion      5   38   38    5      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion      5   38   38   22      0.000 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion      1   50   50    1     -0.100 0.0 1    9.000 180.0 2    0.000 0.0 3
+torsion      1   50   50    5      0.000 0.0 1    9.000 180.0 2    0.000 0.0 3
+torsion      1   50   50   50     -0.270 0.0 1    9.000 180.0 2    0.000 0.0 3
+torsion      5   50   50    5      0.000 0.0 1    9.000 180.0 2    0.000 0.0 3
+torsion      5   50   50   50      0.000 0.0 1    5.405 180.0 2   -1.060 0.0 3
+torsion     50   50   50   50     -0.930 0.0 1    4.800 180.0 2    0.000 0.0 3
+torsion      1   70   71    1      0.000 0.0 1   10.560 180.0 2    0.000 0.0 3
+torsion      1   70   71    5      0.000 0.0 1    9.070 180.0 2    0.000 0.0 3
+
+
+      #####################################
+      ##                                 ##
+      ##  Torsional Parameters (4-Ring)  ##
+      ##                                 ##
+      #####################################
+
+
+torsion4     1    1    1    1      0.200 0.0 1    0.270 180.0 2    1.533 0.0 3
+torsion4     1    1    1    2      0.000 0.0 1    0.000 180.0 2    1.900 0.0 3
+torsion4     1    1    1    3      0.200 0.0 1    0.270 180.0 2    1.533 0.0 3
+torsion4     1    1    1    6      0.130 0.0 1    0.000 180.0 2    1.500 0.0 3
+torsion4     1    1    1    8      0.100 0.0 1    0.400 180.0 2    2.500 0.0 3
+torsion4     1    1    1   15      0.000 0.0 1   -0.100 180.0 2    1.100 0.0 3
+torsion4     1    1    1   19      0.100 0.0 1    0.000 180.0 2    0.900 0.0 3
+torsion4     1    1    1   31      0.000 0.0 1    0.000 180.0 2   -0.065 0.0 3
+torsion4     1    1    1   39      0.100 0.0 1    0.400 180.0 2    2.500 0.0 3
+torsion4     2    1    1    2      0.200 0.0 1    0.270 180.0 2    1.530 0.0 3
+torsion4     3    1    1    6      0.100 0.0 1    0.000 180.0 2    1.500 0.0 3
+torsion4     3    1    1    9      0.000 0.0 1    0.000 180.0 2    0.250 0.0 3
+torsion4    22    1    1   22      0.200 0.0 1    0.270 180.0 2    1.533 0.0 3
+torsion4    37    1    1   37      0.000 0.0 1    0.000 180.0 2    1.533 0.0 3
+torsion4    37    1    1   43      0.000 0.0 1    0.000 180.0 2    1.533 0.0 3
+torsion4     1    1    2    1      0.000 0.0 1    0.030 180.0 2    0.900 0.0 3
+torsion4     1    1    2    2     -0.700 0.0 1    0.240 180.0 2    0.060 0.0 3
+torsion4     2    1    2    1      0.000 0.0 1    0.000 180.0 2    0.300 0.0 3
+torsion4     2    1    2    2      0.000 0.0 1    0.000 180.0 2    0.600 0.0 3
+torsion4     1    1    3    1      0.550 0.0 1   -0.180 180.0 2    0.400 0.0 3
+torsion4     1    1    3    6      0.100 0.0 1    0.000 180.0 2    1.500 0.0 3
+torsion4     1    1    3    9      0.000 0.0 1    0.000 180.0 2    0.250 0.0 3
+torsion4     1    1    6    1      0.130 0.0 1    0.000 180.0 2    1.500 0.0 3
+torsion4     1    1    6    3      0.100 0.0 1    0.000 180.0 2    1.500 0.0 3
+torsion4     1    1    8    1     -0.200 0.0 1    0.730 180.0 2    2.500 0.0 3
+torsion4     1    1    9    3      0.000 0.0 1    0.000 180.0 2    0.250 0.0 3
+torsion4     1    1   15    1      0.000 0.0 1   -0.100 180.0 2    1.100 0.0 3
+torsion4     1    1   19    1      0.100 0.0 1    0.000 180.0 2    0.900 0.0 3
+torsion4     1    1   22   22      0.200 0.0 1    0.270 180.0 2    1.533 0.0 3
+torsion4     1    1   31    1      0.000 0.0 1    0.000 180.0 2    0.152 0.0 3
+torsion4     1    1   37   37      0.000 0.0 1    0.000 180.0 2    0.060 0.0 3
+torsion4     1    1   37   43      0.000 0.0 1    0.000 180.0 2    0.060 0.0 3
+torsion4     1    1   39    1     -0.200 0.0 1    0.730 180.0 2    2.500 0.0 3
+torsion4     1    2    2    1     -0.100 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion4     2    2    2    2     -0.930 0.0 1   15.000 180.0 2    0.000 0.0 3
+torsion4     1    3    6    1     -2.500 0.0 1    1.390 180.0 2    0.000 0.0 3
+torsion4     1    3    9    1      0.000 0.0 1    0.000 180.0 2    0.250 0.0 3
+torsion4    22    3   22   22      0.550 0.0 1   -0.180 180.0 2    0.400 0.0 3
+torsion4     1   22   22    1      0.200 0.0 1    0.270 180.0 2    2.500 0.0 3
+torsion4     1   22   22   22      0.200 0.0 1    0.270 180.0 2    1.533 0.0 3
+torsion4     3   22   22   22      0.200 0.0 1    0.270 180.0 2    1.533 0.0 3
+torsion4    22   22   22   22      6.070 0.0 1    0.000 180.0 2   -0.880 0.0 3
+torsion4     1   37   37    1     -1.900 0.0 1   10.000 180.0 2    0.000 0.0 3
+torsion4     1   37   43    1     -1.900 0.0 1   10.000 180.0 2    0.000 0.0 3
+
+
+      ######################################
+      ##                                  ##
+      ##  Torsional Parameters (Allenes)  ##
+      ##                                  ##
+      ######################################
+
+
+#torsion     1    2    2    1      0.000 0.0 1  -11.500 180.0 2    0.000 0.0 3
+#torsion     1    2    2    5      0.000 0.0 1  -11.500 180.0 2    0.000 0.0 3
+#torsion     5    2    2    5      0.050 0.0 1  -12.100 180.0 2    0.000 0.0 3
+
+
+      ########################################
+      ##                                    ##
+      ##  Atomic Partial Charge Parameters  ##
+      ##                                    ##
+      ########################################
+
+
+charge       16               1.000
+charge       30               1.000
+charge       39               1.000
+charge       47              -0.500
+
+
+      #####################################
+      ##                                 ##
+      ##  Bond Dipole Moment Parameters  ##
+      ##                                 ##
+      #####################################
+
+
+dipole        1    2          0.300      0.500
+dipole        1    3          0.300      0.500
+dipole        1    4          0.750      0.500
+dipole        1    6          0.440      0.500
+dipole        1    8          0.040      0.500
+dipole        1    9          1.470      0.500
+dipole        1   11          1.820      0.500
+dipole        1   12          1.940      0.500
+dipole        1   13          1.790      0.500
+dipole        1   14          1.300      0.500
+dipole        1   15          1.200      0.500
+dipole        1   16          1.200      0.500
+dipole        1   17          1.200      0.500
+dipole        1   18          1.200      0.500
+dipole        1   19         -0.600      0.500
+dipole        1   22          0.150      0.500
+dipole        1   25          0.830      0.500
+dipole        1   31         -0.550      0.500
+dipole        1   32         -0.650      0.500
+dipole        1   33         -0.500      0.500
+dipole        1   34         -1.100      0.500
+dipole        1   35         -1.000      0.500
+dipole        1   37          1.260      0.500
+dipole        1   38          0.300      0.500
+dipole        1   41          0.220      0.500
+dipole        1   43          1.260      0.500
+dipole        1   46          1.350      0.500
+dipole        1   50          0.300      0.500
+dipole        1   70          1.900      0.500
+dipole        1   71          0.300      0.500
+dipole        1   72          1.260      0.500
+dipole        2    6          0.001      0.500
+dipole        2    8         -0.400      0.500
+dipole        2    9          1.300      0.500
+dipole        2   11          1.480      0.500
+dipole        2   12          1.580      0.500
+dipole        2   13          1.560      0.500
+dipole        2   14          1.400      0.500
+dipole        2   19         -0.650      0.500
+dipole        2   22         -0.150      0.500
+dipole        2   25          1.040      0.500
+dipole        2   37          0.583      0.500
+dipole        2   40          0.870      0.500
+dipole        2   41          0.950      0.500
+dipole        2   42          1.925      0.500
+dipole        2   46          1.700      0.500
+dipole        2   72          0.583      0.500
+dipole        3    6         -0.200      0.500
+dipole        3    7          2.600      0.500
+dipole        3    9         -0.290      0.500
+dipole        3   11          1.480      0.500
+dipole        3   12          1.580      0.500
+dipole        3   13          1.560      0.500
+dipole        3   14          1.400      0.500
+dipole        3   22          0.300      0.500
+dipole        3   72          0.583      0.500
+dipole        4   10          3.400      0.500
+dipole        5   15          0.900      0.500
+dipole        5   25          0.500      0.500
+dipole        5   34          0.700      0.500
+dipole        5   35          0.800      0.500
+dipole        6   19         -0.400      0.500
+dipole        6   20          0.900      0.500
+dipole        6   21         -1.115      0.500
+dipole        6   24         -0.700      0.500
+dipole        6   25          0.970      0.500
+dipole        6   28         -0.700      0.500
+dipole        7   17         -3.030      0.500
+dipole        7   18         -2.930      0.500
+dipole        7   43         -2.600      0.500
+dipole        7   46         -2.530      0.500
+dipole        8   20          0.600      0.500
+dipole        8   23         -0.760      0.500
+dipole        9   18          0.800      0.500
+dipole        9   28         -1.310      0.500
+dipole       20   37         -0.600      0.500
+dipole       20   41         -0.750      0.500
+dipole       20   72         -0.600      0.500
+dipole       22   46          1.700      0.500
+dipole       23   37          0.600      0.500
+dipole       23   40          0.550      0.500
+dipole       23   72          0.600      0.500
+dipole       28   41          0.700      0.500
+dipole       37   40          0.300      0.500
+dipole       70   71         -2.800      0.500
+
+
+      ##############################################
+      ##                                          ##
+      ##  Bond Dipole Moment Parameters (3-Ring)  ##
+      ##                                          ##
+      ##############################################
+
+
+dipole3      22   49         0.735      0.500
+
+
+      ###########################################
+      ##                                       ##
+      ##  Conjugated Pisystem Atom Parameters  ##
+      ##                                       ##
+      ###########################################
+
+
+piatom        2         1.0      -11.160     11.134
+piatom        3         1.0      -11.160     11.134
+piatom        4         1.0      -11.160     11.134
+piatom        6         2.0      -17.600     19.342
+piatom        7         1.0      -17.210     14.520
+piatom        9         2.0      -13.145     17.210
+piatom       10         1.0      -14.120     12.340
+piatom       37         1.0      -14.120     12.340
+piatom       40         2.0      -13.145     17.210
+piatom       41         2.0      -17.600     19.342
+piatom       42         2.0      -15.800     11.920
+piatom       72         1.0      -14.120     12.340
+
+
+      ###########################################
+      ##                                       ##
+      ##  Conjugated Pisystem Bond Parameters  ##
+      ##                                       ##
+      ###########################################
+
+
+pibond        2    2          4.600      0.166
+pibond        2    3          4.600      0.166
+pibond        2    4          7.790      0.156
+pibond        2   37         10.880      0.196
+pibond        2   40         10.880      0.196
+pibond        2   41          5.440      0.196
+pibond        2   42          4.861      0.397
+pibond        2   72         10.880      0.196
+pibond        3    3          4.600      0.140
+pibond        3    4          4.600      0.166
+pibond        3    7          4.600      0.105
+pibond        3   72         10.880      0.196
+pibond        4    4          4.600      0.238
+pibond       37   37         10.500      0.170
+pibond       37   40         10.880      0.196