*   0 ??  ??  SY  OY   146    0.00000     0.00000    0.00000    0.00000  #  sulfonamide
*   0 CT  C   C   CT   324    0.70000    -1.50000    0.00000    0.00000  #  dicarbonyls    "
*   0 HC  C   C   CT   322    0.80000    -0.76000    0.00000    0.00000  #  dicarbonyls    "
*   0 HC  C   C   HC     1    0.00000     0.00000    0.30000    0.00000
*   1 HC  C   C   HC   323    0.80000     0.00000    0.00000    0.00000  #  dicarbonyls    "
*   0 HC  C   C   O     67    0.00000     0.00000    0.00000    0.00000
*   0 N   C   C   CT   328   -0.50000     0.20000    0.00000    0.00000  #  dicarbonyls    "
*   0 N   C   C   HC   327   -0.90000     0.30000    0.00000    0.00000  #  dicarbonyls    "
*   0 N   C   C   O    326    0.00000     0.00000    0.00000    0.00000  #  dicarbonyls    "
*   0 O   C   C   CT   320    0.00000     0.50000    0.00000    0.00000  #  dicarbonyls Kahn & Bruice
*   0 O   C   C   HC   321    0.00000     0.20000    0.00000    0.00000  #  dicarbonyls BMC 8,1881(2000)
*   0 O   C   C   O    331    1.60000     3.20000    0.00000    0.00000  #  dicarbonyls    "
*   0 CA  C   C!  CA   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl
*   0 CT  C   C=  CM   203    0.80000    -3.00000    0.00000    0.00000  #  methyl vinyl ketone
*   0 O   C   C=  CM   205    2.50000     6.00000    0.00000    0.00000  #  acrolein
*   0 O?  C   C=  CT   202    0.90000     0.23000   -0.50500    0.00000  #  2-Me-1,3-butadiene-like
*   0 OH  C   C=  CM   204    3.20000    -3.00000    0.00000    0.00000  #  acrylic acid
*   0 CT  C   CA  CA   206    0.00000     0.20000    0.00000    0.00000  #  aryl ketone
*   0 HC  C   CA  CA   206    0.00000     0.20000    0.00000    0.00000  #  aryl aldehyde
*   0 N   C   CA  CA   214    0.00000     1.10000    0.00000    0.00000  #  aryl amides
*   0 O   C   CA  CA   208    0.00000     2.10000    0.00000    0.00000  #  aryl carbonyl
*   0 OH  C   CA  CA   208    0.00000     2.10000    0.00000    0.00000  #  aryl acid, ester
*   0 OS  C   CA  CA   208    0.00000     2.10000    0.00000    0.00000  #  aryl acid, ester
*   0 ??  C   CB  ??   174    0.00000     7.00000    0.00000    0.00000
*   0 N?  C   CB  C?   174    0.00000     7.00000    0.00000    0.00000
*   0 N?  C   CB  N?   174    0.00000     7.00000    0.00000    0.00000
*   0 O   C   CB  C?   174    0.00000     7.00000    0.00000    0.00000
*   0 O   C   CB  N?   174    0.00000     7.00000    0.00000    0.00000
*   0 N   C   CM  CM    66    2.00000     0.00000    0.00000    0.00000  #  vinyl amides
*   0 N   C   CM  HC    41    0.00000     0.00000    0.00000    0.00000
*   0 NM  C   CM  CM    66    2.00000     0.00000    0.00000    0.00000  #  tertiary amide
*   0 NM  C   CM  HC    41    0.00000     0.00000    0.00000    0.00000
*   0 O   C   CM  CM   205    2.50000     6.00000    0.00000    0.00000  #  acrolein-like
*   0 O   C   CM  HC    67    0.00000     0.00000    0.00000    0.00000
*   0 O?  C   CM  CT   202    0.90000     0.23000   -0.50500    0.00000  #  2-Me-1,3-butadiene-like
*   0 OH  C   CM  CM   204    3.20000    -3.00000    0.00000    0.00000  #  acrylic acid-like
*   0 O   C   CR  N?    21    0.00000     0.00000    0.00000    0.00000  #  heterocycles
*   0 O   C   CR  O?    21    0.00000     0.00000    0.00000    0.00000  #  heterocycles
*   0 ??  C   CS  ??   165    0.00000     7.25000    0.00000    0.00000
*   0 Br  C   CT  CT   113    0.00000     0.00000    0.00000    0.00000  #  acyl halide
*   0 Br  C   CT  HC   112    0.00000     0.00000    0.36000    0.00000  #  acyl halide
*   0 C   C   CT  HC   325    0.00000     0.00000    0.08500    0.00000  #  dicarbonyls    "
*   0 CT  C   CT  CT   118    1.45400    -0.14400   -0.77500    0.00000  #  ketone
*   0 CT  C   CT  HC   111    0.00000     0.00000    0.27500    0.00000  #  ketone
*   0 Cl  C   CT  CT   113    0.00000     0.00000    0.00000    0.00000  #  acyl halide
*   0 Cl  C   CT  HC   112    0.00000     0.00000    0.36000    0.00000  #  acyl halide
*   0 F   C   CT  CT   113    0.00000     0.00000    0.00000    0.00000  #  acyl halide
*   0 F   C   CT  HC   112    0.00000     0.00000    0.36000    0.00000  #  acyl halide
*   0 HC  C   CT  CT   117    0.00000     0.00000    0.00000    0.00000  #  aldehyde
*   0 HC  C   CT  HC   112    0.00000     0.00000    0.36000    0.00000  #  aldehyde
*   0 N   C   CT  CT    39    1.17300     0.18900   -1.20000    0.00000  #  Psi' peptides AA
*   1 N   C   CT  CT    68    3.25000    -0.40200   -0.13600    0.00000  #  propanamide
*   0 N   C   CT  Cl   353    0.65000     0.00000    0.00000    0.00000  #  2-chloroamide wlj fit to 6-31G*
*   0 N   C   CT  HC    41    0.00000     0.00000    0.00000    0.00000  #  Psi" peptides AA, all amides
*   0 N   C   CT  N     37    1.81600     1.22200    1.58100    0.00000  #  Psi  peptides AA
*   0 NM  C   CT  HC    41    0.00000     0.00000    0.00000    0.00000
*   0 O   C   CT  ??    43    0.00000     0.00000    0.00000    0.00000  #  peptides
*   0 O   C   CT  ?T    91    0.00000     0.82000    0.00000    0.00000  #  carboxylate ?=C,N
*   0 O   C   CT  CA    95    0.00000     0.54600    0.00000    0.00000  #  RCOOH acid
*   0 O   C   CT  CT    43    0.00000     0.00000    0.00000    0.00000  #  peptides
*   1 O   C   CT  CT    69    0.00000     1.16600    0.00000    0.00000  #  propanamide
*   2 O   C   CT  CT    95    0.00000     0.54600    0.00000    0.00000  #  RCOOH acid
*   3 O   C   CT  CT   105   -0.75000    -0.55000   -0.25000    0.00000  #  dicarboxylic acid
*   4 O   C   CT  CT   114   -0.27700     1.22800   -0.69400    0.00000  #  aldehyde & ketone & acyl halide
*   5 O   C   CT  CT   139   -1.00000    -1.90000   -0.90000    0.00000  #  1,2-diacid monoanion
*   0 O   C   CT  Cl   352   -0.65000     0.00000    0.00000    0.00000  #  2-chloroamide wlj fit to 6-31G*
*   0 O   C   CT  HC    67    0.00000     0.00000    0.00000    0.00000  #  all carbonyls
*   0 O   C   CT  N     43    0.00000     0.00000    0.00000    0.00000  #  peptides
*   0 O2  C   CT  ?T    91    0.00000     0.82000    0.00000    0.00000  #  carboxylate ?=C,N
*   0 O2  C   CT  HC    94    0.00000     0.00000    0.00000    0.00000  #  caboxylates
*   0 OH  C   CT  CT    96    1.00000     0.54600    0.45000    0.00000  #  RCOOH acid
*   1 OH  C   CT  CT   106    0.00000     1.41200    0.00000    0.00000  #  dicarboxylic acid
*   0 OH  C   CT  HC    94    0.00000     0.00000    0.00000    0.00000  #  acids
*   0 OH  C   CT  NT    97    5.26000     0.82000    0.00000    0.00000  #  neutral amino acid
*   0 OS  C   CT  CT   184    0.00000     0.00000   -0.55300    0.00000  #  esters
*   0 OS  C   CT  HC   180    0.00000     0.00000    0.13200    0.00000  #  esters
*   0 S=  C   CT  HC   307    0.00000     0.00000    0.00000    0.00000  #  thiocarbonyl
*   0 C   C   N   CT   329    0.40000     4.90000    0.00000    0.00000  #  dicarbonyls    "
*   0 C   C   N   H    330    0.00000     4.90000    0.00000    0.00000  #  dicarbonyls    "
*   0 CM  C   N   H     44    0.00000     4.90000    0.00000    0.00000  #  amides
*   0 CT  C   N   CA    45    2.30000     6.08900    0.00000    0.00000
*   0 CT  C   N   CT    45    2.30000     6.08900    0.00000    0.00000  #  amides - V1 changed to 2.3
*   0 CT  C   N   H     44    0.00000     4.90000    0.00000    0.00000  #  amides
*   0 CT  C   N   OH   341    4.54200     6.60300    1.04500    0.00000  #  hydroxamic acids
*   0 HC  C   N   CT    45    2.30000     6.08900    0.00000    0.00000  #  amides - V1 changed to 2.3
*   0 HC  C   N   H     44    0.00000     4.90000    0.00000    0.00000  #  amides
*   0 N   C   N   C     45    2.30000     6.08900    0.00000    0.00000  #  imides
*   0 N   C   N   H     44    0.00000     4.90000    0.00000    0.00000  #  imides
*   0 O   C   N   CA    47    0.00000     6.08900    0.00000    0.00000  #  amides
*   0 O   C   N   CM    47    0.00000     6.08900    0.00000    0.00000  #  amides
*   0 O   C   N   CT    47    0.00000     6.08900    0.00000    0.00000  #  amides
*   0 O   C   N   CY   263    0.00000     6.08900    0.00000    0.00000  #  small ring amides
*   0 O   C   N   H     46    0.00000     4.90000    0.00000    0.00000  #  amides   wlj 6/20/97
*   0 O   C   N   OH   342    0.00000     6.60300    0.00000    0.00000  #  hydroxamic acids
*   0 OH  C   N   CT   302    2.30000     6.08900    0.00000    0.00000  #  carbamates
*   0 OH  C   N   H    303    0.00000     4.90000    0.00000    0.00000  #  carbamates
*   0 OS  C   N   CT   302    2.30000     6.08900    0.00000    0.00000  #  carbamates
*   0 OS  C   N   H    303    0.00000     4.90000    0.00000    0.00000  #  carbamates
*   0 S=  C   N   CA   310    0.00000     6.50000    0.00000    0.00000  #  thioamides   MP3/6-31+G**
*   0 S=  C   N   CM   311    0.00000     6.50000    0.00000    0.00000  #  thioamides   (Wiberg & Rush)
*   0 S=  C   N   CT   309    0.00000     6.50000    0.00000    0.00000  #  thioamides   fit to
*   0 S=  C   N   H    308    1.00000     5.00000    0.00000    0.00000  #  thioamides   wlj 01/00
*   0 CT  C   NC  CT   222    0.00000    14.00000    0.00000    0.00000  #  imine
*   0 CT  C   NC  O?   222    0.00000    14.00000    0.00000    0.00000  #  oxime
*   0 HC  C   NC  HC   222    0.00000    14.00000    0.00000    0.00000  #  imine
*   0 HC  C   NC  O?   222    0.00000    14.00000    0.00000    0.00000  #  oxime
*   0 CT  C   NM  CT    44    0.00000     4.90000    0.00000    0.00000  #  tert. amides 2/29/04
*   0 O   C   NM  CT    44    0.00000     4.90000    0.00000    0.00000  #  tert. amides 2/29/04
*   0 C   C   OH  HO   119    3.00000     5.50000    0.00000    0.00000  #  oxalic acid, etc.
*   0 CA  C   OH  HO   211    4.00000     5.00000    0.00000    0.00000  #  benzoic acids
*   0 CT  C   OH  HO   103    1.50000     5.50000    0.00000    0.00000  #  carboxylic acid - aliphatic
*   1 CT  C   OH  HO   138    3.20000     4.90000    0.00000    0.00000  #  1,2-diacid monoanion
*   0 HC  C   OH  HO   103    1.50000     5.50000    0.00000    0.00000  #  carboxylic acid - aliphatic
*   0 N   C   OH  HO   305   -2.00000     5.00000    0.00000    0.00000  #  carbamates
*   0 O   C   OH  HO   102    0.00000     5.50000    0.00000    0.00000  #  carboxylic acid - aliphatic
*   1 O   C   OH  HO   210    0.00000     5.00000    0.00000    0.00000  #  benzoic acids
*   0 S=  C   OH  HO   313    0.00000     5.50000    0.00000    0.00000  #  thioacids    guess
*   0 CA  C   OS  CT   211    4.00000     5.00000    0.00000    0.00000  #  benzoic esters
*   0 CT  C   OS  CA   213    1.50000     5.00000    0.00000    0.00000  #  phenyl acetate
*   0 CT  C   OS  CT   181    4.66900     5.12400    0.00000    0.00000  #  esters
*   0 HC  C   OS  CT   181    4.66900     5.12400    0.00000    0.00000  #  esters
*   0 N   C   OS  CT   304   -2.00000     5.00000    0.00000    0.00000  #  carbamates
*   0 O   C   OS  CA   212    0.00000     5.00000    0.00000    0.00000  #  phenyl acetate
*   0 O   C   OS  CT   182    0.00000     5.12400    0.00000    0.00000  #  esters
*   1 O   C   OS  CT   210    0.00000     5.00000    0.00000    0.00000  #  benzoic esters
*   0 S=  C   OS  CT   312    0.00000     5.00000    0.00000    0.00000  #  thioesters   guess
*   0 CA  C!  C!  CA   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl
*   0 CA  C!  C!  NC   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 C!  C!  CA  CA   165    0.00000     7.25000    0.00000    0.00000
*   0 C!  C!  CA  HA   165    0.00000     7.25000    0.00000    0.00000
*   0 C!  C!  CA  NC   165    0.00000     7.25000    0.00000    0.00000
*   0 CA  C!  CA  CA   165    0.00000     7.25000    0.00000    0.00000
*   0 CA  C!  CA  HA   165    0.00000     7.25000    0.00000    0.00000
*   0 CA  C!  CA  NC   165    0.00000     7.25000    0.00000    0.00000
*   0 NC  C!  CA  CA   165    0.00000     7.25000    0.00000    0.00000
*   0 NC  C!  CA  HA   165    0.00000     7.25000    0.00000    0.00000
*   0 C!  C!  CM  C    165    0.00000     7.25000    0.00000    0.00000
*   0 CA  C!  CM  C?   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 N   C!  CM  HA   165    0.00000     7.25000    0.00000    0.00000
*   0 N?  C!  CM  HA   165    0.00000     7.25000    0.00000    0.00000
*   0 CA  C!  CR  NA   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 CA  C!  CR  NB   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 CA  C!  CR  OS   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 CA  C!  CR  S    223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 CA  C!  CS  C?   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 CA  C!  CU  C?   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   1 CA  C!  CU  C?   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 CA  C!  CU  N?   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 CA  C!  CU  NB   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 NC  C!  CU  C?   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 NC  C!  CU  N?   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 CA  C!  CV  C?   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 CA  C!  CV  NB   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 CA  C!  CW  C?   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 CA  C!  CW  NA   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 CA  C!  CW  OS   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 CA  C!  CW  S    223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 C!  C!  N   C    165    0.00000     7.25000    0.00000    0.00000
*   0 CA  C!  N   C    223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 CA  C!  N   CM   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 NC  C!  N   C    223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 NC  C!  N   CM   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 CA  C!  NA  CW   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 CA  C!  NA  NB   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 C!  C!  NC  CA   165    0.00000     7.25000    0.00000    0.00000
*   0 CA  C!  NC  CA   165    0.00000     7.25000    0.00000    0.00000
*   0 ??  C$  CY  ??   260    0.00000     0.00000    0.00000    0.00000  #  small ring
*   0 N$  C$  CY  CY   260    0.00000     0.00000    0.00000    0.00000  #  small ring
*   0 N$  C$  CY  HC   260    0.00000     0.00000    0.00000    0.00000  #  small ring
*   0 O   C$  CY  CY   260    0.00000     0.00000    0.00000    0.00000  #  small ring
*   0 O   C$  CY  HC   260    0.00000     0.00000    0.00000    0.00000  #  small ring
*   0 CY  C$  N$  CA   261    2.30000     6.08900    0.00000    0.00000  #  small ring amides
*   0 CY  C$  N$  CT   261    2.30000     6.08900    0.00000    0.00000  #  small ring amides
*   0 CY  C$  N$  CY   261    2.30000     6.08900    0.00000    0.00000  #  small ring amides
*   0 CY  C$  N$  H    262    0.00000     4.90000    0.00000    0.00000  #  small ring amides
*   0 O   C$  N$  CA   263    0.00000     6.08900    0.00000    0.00000  #  small ring amides
*   0 O   C$  N$  CT   263    0.00000     6.08900    0.00000    0.00000  #  small ring amides
*   0 O   C$  N$  CY   265    0.00000    20.00000    0.00000    0.00000  #  small ring amides
*   0 O   C$  N$  H    262    0.00000     4.90000    0.00000    0.00000  #  small ring amides
*   0 ??  C*  CB  ??   173    0.00000     3.35000    0.00000    0.00000
*   0 ??  C*  CT  CT    21    0.00000     0.00000    0.00000    0.00000  #  aromatics
*   0 ??  C*  CT  HC    20    0.00000     0.00000    0.00000    0.00000  #  aromatics
*   0 CB  C*  CT  CT    83    0.00000     0.00000    0.00000    0.00000  #  3-ethylindole
*   0 CB  C*  CT  HC    81    0.00000     0.00000    0.00000    0.00000  #  3-methylindole
*   0 CW  C*  CT  CT    82   -0.71400     0.00000    0.00000    0.00000  #  3-ethylindole
*   0 CW  C*  CT  HC    80    0.00000     0.00000   -0.48000    0.00000  #  3-methylindole
*   0 ??  C*  CW  ??   172    0.00000    13.05000    0.00000    0.00000
*   0 CT  C+  CT  CT   110    0.00000    -1.00000    0.00000    0.00000  #  carbocation
*   0 HC  C+  CT  CT   110    0.00000    -1.00000    0.00000    0.00000  #  carbocation
*   0 C   C=  C=  C    165    0.00000     7.25000    0.00000    0.00000
*   0 CM  C=  C=  CM    19    1.42300     4.05500    0.85800    0.00000  #  diene C=C-C=C
*   0 CM  C=  C=  CT    18    0.00000     0.00000   -0.37200    0.00000  #  diene - generic
*   0 CM  C=  C=  HC    18    0.00000     0.00000   -0.37200    0.00000  #  diene - generic
*   0 CT  C=  C=  CM   202    0.90000     0.23000   -0.50500    0.00000  #  2-Me-1,3-butadiene
*   0 CT  C=  C=  CT     1    0.00000     0.00000    0.30000    0.00000
*   0 CT  C=  C=  HC     1    0.00000     0.00000    0.30000    0.00000
*   0 HA  C=  C=  C?   165    0.00000     7.25000    0.00000    0.00000
*   0 HC  C=  C=  HC     1    0.00000     0.00000    0.30000    0.00000
*   0 C=  C=  CM  HC   222    0.00000    14.00000    0.00000    0.00000  #  alkene
*   0 CT  C=  CM  CT   222    0.00000    14.00000    0.00000    0.00000  #  alkene
*   0 CT  C=  CM  HC   222    0.00000    14.00000    0.00000    0.00000  #  alkene
*   0 HC  C=  CM  CT   222    0.00000    14.00000    0.00000    0.00000  #  alkene
*   0 HC  C=  CM  HC   222    0.00000    14.00000    0.00000    0.00000  #  alkene
*   0 C=  C=  CT  HC   270    0.00000     0.00000   -0.37200    0.00000  #  alkenes all-atom also see 217
*   0 CM  C=  CT  HC   270    0.00000     0.00000   -0.37200    0.00000  #  alkenes all-atom also see 217
*   0 CM  C=  CT  O?   233    0.50000     0.00000    0.00000    0.00000  #  allyl alcohols, ethers
*   0 ??  CA  CA  ??   165    0.00000     7.25000    0.00000    0.00000  #  in aromatic ring
*   0 C!  CA  CA  HA   165    0.00000     7.25000    0.00000    0.00000
*   0 C!  CA  CA  NC   165    0.00000     7.25000    0.00000    0.00000
*   0 CA  CA  CA  Br   165    0.00000     7.25000    0.00000    0.00000
*   0 CA  CA  CA  C!   165    0.00000     7.25000    0.00000    0.00000
*   0 CA  CA  CA  CA   165    0.00000     7.25000    0.00000    0.00000
*   0 CA  CA  CA  CB   165    0.00000     7.25000    0.00000    0.00000
*   0 CA  CA  CA  Cl   165    0.00000     7.25000    0.00000    0.00000
*   0 CA  CA  CA  F    165    0.00000     7.25000    0.00000    0.00000
*   0 CA  CA  CA  HA   165    0.00000     7.25000    0.00000    0.00000
*   0 CA  CA  CA  I    165    0.00000     7.25000    0.00000    0.00000
*   0 CA  CA  CA  N?   165    0.00000     7.25000    0.00000    0.00000
*   0 CA  CA  CA  O?   165    0.00000     7.25000    0.00000    0.00000
*   0 CA  CA  CA  S?   165    0.00000     7.25000    0.00000    0.00000
*   0 CT  CA  CA  CA   165    0.00000     7.25000    0.00000    0.00000
*   0 CT  CA  CA  CT   165    0.00000     7.25000    0.00000    0.00000
*   0 CT  CA  CA  N?   165    0.00000     7.25000    0.00000    0.00000
*   0 CT  CA  CA  O?   165    0.00000     7.25000    0.00000    0.00000
*   0 CT  CA  CA  S?   165    0.00000     7.25000    0.00000    0.00000
*   0 HA  CA  CA  Br   165    0.00000     7.25000    0.00000    0.00000
*   0 HA  CA  CA  CB   165    0.00000     7.25000    0.00000    0.00000
*   0 HA  CA  CA  CT   165    0.00000     7.25000    0.00000    0.00000
*   0 HA  CA  CA  Cl   165    0.00000     7.25000    0.00000    0.00000
*   0 HA  CA  CA  F    165    0.00000     7.25000    0.00000    0.00000
*   0 HA  CA  CA  HA   165    0.00000     7.25000    0.00000    0.00000
*   0 HA  CA  CA  I    165    0.00000     7.25000    0.00000    0.00000
*   0 HA  CA  CA  N?   165    0.00000     7.25000    0.00000    0.00000
*   0 HA  CA  CA  O?   165    0.00000     7.25000    0.00000    0.00000
*   0 HA  CA  CA  S?   165    0.00000     7.25000    0.00000    0.00000
*   0 N2  CA  CA  CA   190    0.00000     1.62000    0.00000   -0.44000  #  benzamidine; fit to 6-31G* 8/02
*   0 N?  CA  CA  N?   165    0.00000     7.25000    0.00000    0.00000
*   0 O?  CA  CA  N?   165    0.00000     7.25000    0.00000    0.00000
*   0 O?  CA  CA  O?   165    0.00000     7.25000    0.00000    0.00000
*   0 S?  CA  CA  S?   165    0.00000     7.25000    0.00000    0.00000
*   0 ??  CA  CB  ??   174    0.00000     7.00000    0.00000    0.00000
*   0 C?  CA  CB  C?   174    0.00000     7.00000    0.00000    0.00000
*   0 C?  CA  CB  N?   174    0.00000     7.00000    0.00000    0.00000
*   0 N?  CA  CB  C?   174    0.00000     7.00000    0.00000    0.00000
*   0 N?  CA  CB  N?   174    0.00000     7.00000    0.00000    0.00000
*   0 CA  CA  CM  CM   219    1.24100     3.35300   -0.28600    0.00000  #  styrene
*   0 CA  CA  CM  CT   220    0.20500    -0.53100    0.00000    0.00000  #  1-methylstyrene
*   0 CA  CA  CT  Br   159    0.00000     0.00000    0.40000    0.00000  #  alkyl bromide
*   0 CA  CA  CT  CT    21    0.00000     0.00000    0.00000    0.00000  #  ethyl benzene
*   0 CA  CA  CT  Cl   351    0.00000    -0.40000    0.00000    0.00000  #  chloromethyl benzene - Theochem 418(1
*   0 CA  CA  CT  F    350    0.00000     0.45000    0.00000    0.00000  #  fluoromethyl benzene - Theochem 418(1
*   0 CA  CA  CT  HC    20    0.00000     0.00000    0.00000    0.00000  #  ethyl benzene, toluene
*   0 CA  CA  CT  N?    21    0.00000     0.00000    0.00000    0.00000  #  aromatics
*   0 CA  CA  CT  O?    21    0.00000     0.00000    0.00000    0.00000  #  benzyl alcohols & ethers
*   0 CA  CA  CT  P    124    0.00000     0.00000    0.00000    0.00000  #  phosphonates
*   0 HA  CA  CU  HA   165    0.00000     7.25000    0.00000    0.00000
*   0 CA  CA  N   ??   207    0.00000     2.10000    0.00000    0.00000  #  N-phenylamide
*   0 CA  CA  N   C    207    0.00000     2.10000    0.00000    0.00000  #  N-phenylamide
*   0 CA  CA  N   CQ   207    0.00000     2.10000    0.00000    0.00000  #  diarylamine
*   0 CA  CA  N   CR   207    0.00000     2.10000    0.00000    0.00000  #  diarylamine
*   0 CA  CA  N   CT   207    0.00000     2.10000    0.00000    0.00000  #  N-phenylamide
*   0 CA  CA  N   CW   207    0.00000     2.10000    0.00000    0.00000  #  diarylamine
*   0 CA  CA  N   H    207    0.00000     2.10000    0.00000    0.00000  #  N-phenylamide
*   0 ??  CA  N2  H    215    0.00000     2.03000    0.00000    0.00000  #  aniline-like
*   0 CA  CA  N2  H     54    0.00000     3.90000    0.00000    0.00000  #  guanidinium ion
*   0 CB  CA  N2  H    215    0.00000     2.03000    0.00000    0.00000  #  aniline-like
*   0 N2  CA  N2  CT    55    0.00000     7.93600    0.00000    0.00000  #  methylguanidinium ion
*   0 N2  CA  N2  H     54    0.00000     3.90000    0.00000    0.00000  #  guanidinium ion
*   0 N?  CA  N2  H    215    0.00000     2.03000    0.00000    0.00000  #  aniline-like
*   0 CA  CA  N3  CT    21    0.00000     0.00000    0.00000    0.00000  #  anilinium ion
*   0 CA  CA  N3  H3    20    0.00000     0.00000    0.00000    0.00000  #  anilinium
*   0 ??  CA  NC  ??   165    0.00000     7.25000    0.00000    0.00000
*   0 CA  CA  NC  CA   165    0.00000     7.25000    0.00000    0.00000
*   0 HA  CA  NC  CA   165    0.00000     7.25000    0.00000    0.00000
*   0 N?  CA  NC  C?   165    0.00000     7.25000    0.00000    0.00000
*   0 CA  CA  NO  ON   189    0.00000     1.15000    0.00000    0.00000  #  nitrobenzene
*   0 CA  CA  NT  CQ   207    0.00000     2.10000    0.00000    0.00000  #  diarylamine
*   0 CA  CA  NT  CR   207    0.00000     2.10000    0.00000    0.00000  #  diarylamine
*   0 CA  CA  NT  CT   216   -7.58200     3.43100    3.19800    0.00000  #  substituted-aniline
*   0 CA  CA  NT  CW   207    0.00000     2.10000    0.00000    0.00000  #  diarylamine
*   0 CA  CA  NT  H    215    0.00000     2.03000    0.00000    0.00000  #  aniline
*   0 NZ  CA  NY  CT   191    0.00000     3.65100    0.00000    0.00000  #  neutral arg
*   0 ??  CA  NZ  CZ   242    0.00000     0.00000    0.00000    0.00000  #  isonitriles
*   0 CA  CA  NZ  CZ   242    0.00000     0.00000    0.00000    0.00000  #  isonitriles
*   0 CA  CA  OH  HO    34    0.00000     1.68200    0.00000    0.00000  #  phenol all-atom
*   0 CA  CA  OS  C    209    0.00000     2.50000    0.00000    0.00000  #  phenyl acetate
*   0 CA  CA  OS  CT    17    0.00000     3.00000    0.00000    0.00000  #  anisole
*   0 CA  CA  OS  P    129    0.00000     2.99000    0.00000    0.00000  #  PhOPO3 (2-) mll
*   0 CA  CA  S   CT   314    0.00000     0.60000    0.00000    0.00000  #  thioanisole  fit to MP4
*   0 C?  CA  SH  HS    49    0.00000     1.10000    0.00000    0.00000  #  aromatic thiol
*   0 CA  CA  SH  HS    49    0.00000     1.10000    0.00000    0.00000  #  aromatic thiol
*   0 N?  CA  SH  HS    50   -3.00000     0.00000    0.00000    0.00000  #  "
*   0 ??  CA  SY  OY   146    0.00000     0.00000    0.00000    0.00000  #  sulfonamide
*   0 CA  CA  SY  CT   245    0.00000    -0.90000    0.00000    0.00000  #  sulfone 10/00 B3LYP PhSO2Me
*   0 CA  CA  SY  N    145    1.65600    -0.76800   -0.11700    0.00000  #  sulfonamide
*   0 ??  CB  CB  ??   165    0.00000     7.25000    0.00000    0.00000
*   0 C?  CB  CB  C?   165    0.00000     7.25000    0.00000    0.00000
*   0 N?  CB  CB  C?   165    0.00000     7.25000    0.00000    0.00000
*   0 N?  CB  CB  N?   165    0.00000     7.25000    0.00000    0.00000
*   0 ??  CB  CN  ??   175    0.00000     6.00000    0.00000    0.00000
*   0 ??  CB  CS  ??   165    0.00000     7.25000    0.00000    0.00000
*   0 ??  CB  N   ??   165    0.00000     7.25000    0.00000    0.00000
*   0 ??  CB  NA  ??   165    0.00000     7.25000    0.00000    0.00000
*   0 ??  CB  NA  H    171    0.00000     5.00000    0.00000    0.00000
*   0 C?  CB  NA  C?   165    0.00000     7.25000    0.00000    0.00000
*   0 N?  CB  NA  C?   165    0.00000     7.25000    0.00000    0.00000
*   0 ??  CB  NB  ??   165    0.00000     7.25000    0.00000    0.00000
*   0 C?  CB  NB  C?   165    0.00000     7.25000    0.00000    0.00000
*   0 ??  CB  NC  ??   165    0.00000     7.25000    0.00000    0.00000
*   0 C?  CB  NC  C?   165    0.00000     7.25000    0.00000    0.00000
*   0 N?  CB  NC  C?   165    0.00000     7.25000    0.00000    0.00000
*   0 N?  CC  CT  CT    85    2.36600    -0.26200    0.50500    0.00000  #  "
*   0 N?  CC  CT  HC    84    0.00000     0.00000    0.41900    0.00000  #  HID, HIE, HIP, 5-ethylimidazole
*   0 ??  CK  CT  CT    21    0.00000     0.00000    0.00000    0.00000  #  aromatics
*   0 ??  CK  CT  HC    20    0.00000     0.00000    0.00000    0.00000  #  aromatics
*   0 ??  CK  NA  ??   168    0.00000    10.00000    0.00000    0.00000
*   0 ??  CK  NB  ??   168    0.00000    10.00000    0.00000    0.00000
*   0 ??  CK  NC  ??   168    0.00000    10.00000    0.00000    0.00000
*   0 ??  CM  CM  ??   222    0.00000    14.00000    0.00000    0.00000  #  alkene
*   0 C   CM  CM  HC   222    0.00000    14.00000    0.00000    0.00000  #  alkene
*   0 C   CM  CM  N    222    0.00000    14.00000    0.00000    0.00000  #  conj. amide
*   0 CT  CM  CM  CT   222    0.00000    14.00000    0.00000    0.00000  #  alkene
*   0 CT  CM  CM  HC   222    0.00000    14.00000    0.00000    0.00000  #  alkene
*   0 CT  CM  CM  OH   222    0.00000    14.00000    0.00000    0.00000  #  vinyl alcohol
*   0 CT  CM  CM  OS   222    0.00000    14.00000    0.00000    0.00000  #  vinyl ether
*   0 Cl  CM  CM  Cl   224   -1.60000    14.00000    0.00000    0.00000  #  chloroalkene
*   0 Cl  CM  CM  HC   222    0.00000    14.00000    0.00000    0.00000  #  chloroalkene
*   0 HC  CM  CM  HC   222    0.00000    14.00000    0.00000    0.00000  #  alkene
*   0 HC  CM  CM  OH   222    0.00000    14.00000    0.00000    0.00000  #  vinyl alcohol
*   0 HC  CM  CM  OS   222    0.00000    14.00000    0.00000    0.00000  #  vinyl ether
*   0 ??  CM  CS  ??   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 C=  CM  CT  CT   218    0.34600     0.40500   -0.90400    0.00000  #  alkenes
*   0 C=  CM  CT  HC   270    0.00000     0.00000   -0.37200    0.00000  #  alkenes all-atom also see 217
*   0 C=  CM  CT  O?   233    0.50000     0.00000    0.00000    0.00000  #  allyl alcohols, ethers
*   0 CM  CM  CT  CT   218    0.34600     0.40500   -0.90400    0.00000  #  alkenes
*   0 CM  CM  CT  F    233    0.50000     0.00000    0.00000    0.00000  #  allyl CF3
*   0 CM  CM  CT  HC   270    0.00000     0.00000   -0.37200    0.00000  #  alkenes all-atom also see 217
*   0 CM  CM  CT  O?   233    0.50000     0.00000    0.00000    0.00000  #  allyl alcohols, ethers
*   0 CT  CM  CT  CT   217    2.81700    -0.16900    0.54300    0.00000  #  alkenes
*   0 CT  CM  CT  HC   275    0.00000     0.00000    0.30000    0.00000  #  alkenes
*   0 CT  CM  CT  O?     6    1.71100    -0.50000    0.66300    0.00000  #  alcohols, ethers AA
*   0 HC  CM  CT  HC   271    0.00000     0.00000    0.31800    0.00000  #  alkene
*   0 HC  CM  CT  O?     5    0.00000     0.00000    0.46800    0.00000  #  alcohols, ethers AA
*   0 ??  CM  CU  ??   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 ??  CM  CW  ??   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 C=  CM  OS  CT   232   -3.50000     3.00000    0.00000    0.00000  #  vinyl ether
*   0 CM  CM  OS  CT   232   -3.50000     3.00000    0.00000    0.00000  #  vinyl ether
*   0 CT  CM  OS  CT    13    0.65000    -0.25000    0.67000    0.00000  #  ethers AA
*   0 HC  CM  OS  CT    12    0.00000     0.00000    0.76000    0.00000  #  ethers AA
*   0 ??  CN  NA  ??   176    0.00000     3.05000    0.00000    0.00000
*   0 HC  CO  CT  CT     2    0.00000     0.00000    0.30000    0.00000  #  acetal
*   0 O?  CO  CT  CT     6    1.71100    -0.50000    0.66300    0.00000  #  alcohols, ethers AA
*   0 OS  CO  CT  HC     5    0.00000     0.00000    0.46800    0.00000  #  alcohols, ethers AA
*   0 OS  CO  OH  HO   154   -1.25700    -1.80600    0.00300    0.00000  #  hexopyranoses
*   0 CT  CO  OS  CT    13    0.65000    -0.25000    0.67000    0.00000  #  ethers AA
*   0 HC  CO  OS  CT    12    0.00000     0.00000    0.76000    0.00000  #  ethers AA
*   0 OH  CO  OS  CT   153   -0.37500    -1.35800    0.00400    0.00000  #  hexopyranoses
*   0 OS  CO  OS  CT   153   -0.37500    -1.35800    0.00400    0.00000  #  hexopyranoses
*   0 ??  CQ  CT  CT    21    0.00000     0.00000    0.00000    0.00000  #  aromatics
*   0 ??  CQ  CT  HC    20    0.00000     0.00000    0.00000    0.00000  #  aromatics
*   0 ??  CQ  N   ??   165    0.00000     7.25000    0.00000    0.00000
*   0 ??  CQ  N   H    165    0.00000     7.25000    0.00000    0.00000
*   0 HA  CQ  N   C?   165    0.00000     7.25000    0.00000    0.00000
*   0 N?  CQ  N   C?   165    0.00000     7.25000    0.00000    0.00000
*   0 ??  CQ  N2  H    215    0.00000     2.03000    0.00000    0.00000  #  aniline-like
*   0 ??  CQ  NC  ??   165    0.00000     7.25000    0.00000    0.00000
*   0 HA  CQ  NC  C?   165    0.00000     7.25000    0.00000    0.00000
*   0 N?  CQ  NC  C?   165    0.00000     7.25000    0.00000    0.00000
*   0 ??  CR  CS  ??   165    0.00000     7.25000    0.00000    0.00000
*   0 N?  CR  CS  C?   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 ??  CR  CT  CT    21    0.00000     0.00000    0.00000    0.00000  #  aromatics
*   0 ??  CR  CT  HC    20    0.00000     0.00000    0.00000    0.00000  #  aromatics
*   0 N?  CR  CW  C?   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 NB  CR  N   CA   207    0.00000     2.10000    0.00000    0.00000  #  diarylamine
*   0 NB  CR  N   H    207    0.00000     2.10000    0.00000    0.00000  #  diarylamine
*   0 OS  CR  N   CA   207    0.00000     2.10000    0.00000    0.00000  #  diarylamine
*   0 OS  CR  N   H    207    0.00000     2.10000    0.00000    0.00000  #  diarylamine
*   1 OS  CR  N   H    215    0.00000     2.03000    0.00000    0.00000  #  aniline-like
*   0 S   CR  N   CA   207    0.00000     2.10000    0.00000    0.00000  #  diarylamine
*   0 S   CR  N   H    207    0.00000     2.10000    0.00000    0.00000  #  diarylamine
*   1 S   CR  N   H    215    0.00000     2.03000    0.00000    0.00000  #  aniline-like
*   0 ??  CR  NA  ??   167    0.00000     4.65000    0.00000    0.00000
*   1 ??  CR  NA  ??   168    0.00000    10.00000    0.00000    0.00000
*   0 ??  CR  NA  H    171    0.00000     5.00000    0.00000    0.00000
*   0 HA  CR  NA  ??   168    0.00000    10.00000    0.00000    0.00000
*   0 N?  CR  NA  C?   168    0.00000    10.00000    0.00000    0.00000
*   0 ??  CR  NB  ??   165    0.00000     7.25000    0.00000    0.00000
*   1 ??  CR  NB  ??   168    0.00000    10.00000    0.00000    0.00000
*   0 HA  CR  NB  ??   168    0.00000    10.00000    0.00000    0.00000
*   0 N?  CR  NB  C?   168    0.00000    10.00000    0.00000    0.00000
*   0 OS  CR  NB  CU   165    0.00000     7.25000    0.00000    0.00000
*   0 S   CR  NB  CU   165    0.00000     7.25000    0.00000    0.00000
*   0 S   CR  NB  CV   165    0.00000     7.25000    0.00000    0.00000
*   0 ??  CR  NC  ??   165    0.00000     7.25000    0.00000    0.00000
*   1 ??  CR  NC  ??   168    0.00000    10.00000    0.00000    0.00000
*   0 NB  CR  NT  CA   207    0.00000     2.10000    0.00000    0.00000  #  diarylamine
*   0 NB  CR  NT  H    207    0.00000     2.10000    0.00000    0.00000  #  diarylamine
*   0 S   CR  NT  CA   207    0.00000     2.10000    0.00000    0.00000  #  diarylamine
*   0 S   CR  NT  H    207    0.00000     2.10000    0.00000    0.00000  #  diarylamine
*   0 NB  CR  OS  CW   165    0.00000     7.25000    0.00000    0.00000
*   0 N?  CR  S   CW   165    0.00000     7.25000    0.00000    0.00000
*   0 NB  CR  S   CW   165    0.00000     7.25000    0.00000    0.00000
*   0 CS  CS  CS  C?   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 CS  CS  CS  N?   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 HA  CS  CS  HA   165    0.00000     7.25000    0.00000    0.00000
*   0 NA  CS  CS  C?   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 NA  CS  CS  N?   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 OS  CS  CS  C?   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 OS  CS  CS  N?   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 ??  CS  CT  CT    21    0.00000     0.00000    0.00000    0.00000  #  aromatics
*   0 ??  CS  CT  Cl   351    0.00000    -0.40000    0.00000    0.00000  #  chloromethyl aromatic
*   0 ??  CS  CT  F    350    0.00000     0.45000    0.00000    0.00000  #  fluoromethyl aromatic
*   0 ??  CS  CT  HC    20    0.00000     0.00000    0.00000    0.00000  #  aromatics
*   0 C?  CS  CV  CW   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 C?  CS  CV  NB   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 N?  CS  CV  CW   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 N?  CS  CV  NB   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 ??  CS  CW  ??   165    0.00000     7.25000    0.00000    0.00000
*   0 C?  CS  CW  C?   165    0.00000     7.25000    0.00000    0.00000
*   0 C?  CS  CW  H?   165    0.00000     7.25000    0.00000    0.00000
*   0 C?  CS  CW  N?   165    0.00000     7.25000    0.00000    0.00000
*   0 HA  CS  CW  C?   165    0.00000     7.25000    0.00000    0.00000
*   0 HA  CS  CW  HA   165    0.00000     7.25000    0.00000    0.00000
*   0 HA  CS  CW  N?   165    0.00000     7.25000    0.00000    0.00000
*   0 ??  CS  N   ??   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 C   CT  CT  C    101   -0.55000     0.00000    1.00000    0.00000  #  dicarboxylic acid
*   1 C   CT  CT  C    140    0.80000     0.00000    0.90000    0.00000  #  1,2-diacid monoanion
*   0 C   CT  CT  CT    71   -2.06000    -0.31300    0.31500    0.00000  #  butanamide
*   0 C   CT  CT  HC   104    0.00000     0.00000    0.07400    0.00000  #  dicarboxylic acid
*   0 C   CT  CT  OH    74   -6.18000     0.00000    0.00000    0.00000  #  Chi for Ser & Thr
*   0 C   CT  CT  S?    78   -4.34400    -1.71400    0.00000    0.00000  #  Chi for Cys (mod 11/99)
*   0 C*  CT  CT  C    116   -1.69700    -0.45600    0.58500    0.00000
*   0 CA  CT  CT  C    116   -1.69700    -0.45600    0.58500    0.00000  #  aldehyde & ketone & acyl halide
*   0 CA  CT  CT  N3   186    1.00000     0.00000    0.00000    0.00000  #  phenethylammonium - JACS 119,12292(97
*   0 CA  CT  CT  NT   187   -0.80000     0.00000    0.00000    0.00000  #  phenethylamines - fit    "
*   0 CT  CT  CT  Br   158    0.00000     0.00000    0.40000    0.00000  #  alkyl bromide
*   0 CT  CT  CT  C     93   -3.18500    -0.82500    0.49300    0.00000  #  carboxylate ion
*   1 CT  CT  CT  C    116   -1.69700    -0.45600    0.58500    0.00000  #  aldehyde & ketone & acyl halide
*   0 CT  CT  CT  CO     3    1.30000    -0.05000    0.20000    0.00000  #  hydrocarbon *new* 11/99
*   0 CT  CT  CT  CT     3    1.30000    -0.05000    0.20000    0.00000  #  hydrocarbon *new* 11/99
*   1 CT  CT  CT  CT   156    6.62200     0.94800   -1.38800   -2.11800  #  perfluoroalkane
*   0 CT  CT  CT  CZ   274    0.00000    -0.65000    0.00000    0.00000  #  alkyne, nitrile
*   0 CT  CT  CT  Cl   132    0.00000     0.00000    0.40000    0.00000  #  alkyl chloride
*   0 CT  CT  CT  F    148    0.30000    -0.40000    0.40000    0.00000  #  alkyl fluoride
*   0 CT  CT  CT  I    132    0.00000     0.00000    0.40000    0.00000  #  alkyl iodide
*   0 CT  CT  CT  N3    89    2.73200    -0.22900    0.48500    0.00000  #  ammonium ion all-atom
*   0 CT  CT  CT  NT    33    2.39200    -0.67400    0.55000    0.00000  #  amine all-atom
*   0 CT  CT  CT  O?     6    1.71100    -0.50000    0.66300    0.00000  #  alcohols, ethers AA
*   1 CT  CT  CT  O?   150   -1.33600     0.00000    0.00000    0.00000  #  hexopyranoses
*   0 CT  CT  CT  OH     7   -1.55200     0.00000    0.00000    0.00000  #  polyols  AA
*   0 CT  CT  CT  S     52    2.61900    -0.62000    0.25800    0.00000  #  sulfide all-atom
*   0 CT  CT  CT  SH    29    1.26200    -0.19800    0.46500    0.00000  #  thiol all-atom  (mod 11/99)
*   0 CT  CT  CT  SY    29    1.26200    -0.19800    0.46500    0.00000  #  (mod 11/99)
*   0 CT  CT  CT  Si   360    0.00000     0.00000    0.00000    0.00000  #  silane  needed
*   0 Cl  CT  CT  Cl   133   -0.25000     0.00000    0.00000    0.00000  #  dichloride
*   0 F   CT  CT  F    149   -2.50000     0.00000    0.25000    0.00000  #  1,2-difluoride
*   0 F   CT  CT  HC   136    0.00000     0.00000    0.31370    0.00000  #  trifluoroethanol
*   0 F   CT  CT  OH   137    0.00000     0.00000    0.54010    0.00000  #  trifluoroethanol
*   0 HC  CT  CT  Br   157    0.00000     0.00000    0.40000    0.00000  #  alkyl bromide
*   0 HC  CT  CT  C     70    0.00000     0.00000   -0.10000    0.00000  #  all carbonyls
*   0 HC  CT  CT  C(O)   115    0.00000     0.00000   -0.07600    0.00000#    aldehyde & ketone & acyl halide
*   0 HC  CT  CT  C*    22    0.00000     0.00000    0.46200    0.00000  #  aromatics
*   0 HC  CT  CT  CA    22    0.00000     0.00000    0.46200    0.00000  #  ethyl benzene
*   0 HC  CT  CT  CK    22    0.00000     0.00000    0.46200    0.00000  #  aromatics
*   0 HC  CT  CT  CM   272    0.00000     0.00000    0.36600    0.00000  #  alkene
*   0 HC  CT  CT  CO     2    0.00000     0.00000    0.30000    0.00000  #  acetal
*   0 HC  CT  CT  CQ    22    0.00000     0.00000    0.46200    0.00000  #  aromatics
*   0 HC  CT  CT  CR    22    0.00000     0.00000    0.46200    0.00000  #  aromatics
*   0 HC  CT  CT  CS    22    0.00000     0.00000    0.46200    0.00000  #  aromatics
*   0 HC  CT  CT  CT     2    0.00000     0.00000    0.30000    0.00000  #  hydrocarbon *new* 11/99
*   0 HC  CT  CT  CU    22    0.00000     0.00000    0.46200    0.00000  #  aromatics
*   0 HC  CT  CT  CV    22    0.00000     0.00000    0.46200    0.00000  #  aromatics
*   0 HC  CT  CT  CW    22    0.00000     0.00000    0.46200    0.00000  #  aromatics
*   0 HC  CT  CT  CZ   273    0.00000     0.00000    0.36600    0.00000  #  alkyne, nitrile
*   0 HC  CT  CT  Cl   131    0.00000     0.00000    0.40000    0.00000  #  alkyl chloride
*   0 HC  CT  CT  F    147    0.00000     0.00000    0.40000    0.00000  #  alkyl fluoride
*   0 HC  CT  CT  HC     1    0.00000     0.00000    0.30000    0.00000  #  hydrocarbon *new* 11/99
*   0 HC  CT  CT  I    131    0.00000     0.00000    0.40000    0.00000  #  alkyl iodide
*   0 HC  CT  CT  N2    59    0.00000     0.00000   -0.58200    0.00000  #  ethylguanidinium ion
*   0 HC  CT  CT  N3    88    0.00000     0.00000    0.38400    0.00000  #  ammonium ion all-atom
*   0 HC  CT  CT  NO    92    0.00000     0.00000   -0.22500    0.00000  #  nitroethane
*   0 HC  CT  CT  NT    31   -1.01300    -0.70900    0.47300    0.00000  #  amine all-atom
*   0 HC  CT  CT  OH     5    0.00000     0.00000    0.46800    0.00000  #  alcohols, ethers AA
*   0 HC  CT  CT  OS     5    0.00000     0.00000    0.46800    0.00000  #  alcohols, ethers AA
*   0 HC  CT  CT  P+   226    0.00000     0.00000    0.30000    0.00000  #  "
*   0 HC  CT  CT  S     28    0.00000     0.00000    0.45200    0.00000  #  sulfide all-atom
*   0 HC  CT  CT  SH    28    0.00000     0.00000    0.45200    0.00000  #  thiol all-atom
*   0 HC  CT  CT  SY    28    0.00000     0.00000    0.45200    0.00000
*   1 HC  CT  CT  SY   239    0.00000     0.00000    0.35000    0.00000  #  sulfone
*   0 N   CT  CT  C*    35    0.84500    -0.96200    0.71300    0.00000  #  Chi-1 peptide
*   0 N   CT  CT  CA    35    0.84500    -0.96200    0.71300    0.00000  #  Chi-1 peptides AA
*   0 N   CT  CT  CT    35    0.84500    -0.96200    0.71300    0.00000  #  Chi-1 peptides AA
*   1 N   CT  CT  CT    65    1.96400     0.00000    0.65900    0.00000  #  N-propylformamide
*   0 N   CT  CT  HC    64    0.00000     0.00000    0.46400    0.00000  #  N-ethylformamide
*   0 N   CT  CT  OH    72    6.28000    -1.46700    2.03000    0.00000  #  Chi for Ser & Thr
*   0 N   CT  CT  S?    76    1.42800     0.08600    0.02900    0.00000  #  Chi for Cys (mod 11/99)
*   0 NM  CT  CT  CT    65    1.96400     0.00000    0.65900    0.00000  #  tertiary amide
*   0 NM  CT  CT  HC    64    0.00000     0.00000    0.46400    0.00000  #  tertiary amide
*   0 NT  CT  CT  Cl   130    2.00000     0.00000    0.00000    0.00000  #  2-chloroethylamines
*   0 NT  CT  CT  NT   198   11.03500    -0.96800    0.27000    0.00000  #  amine all-atom
*   0 NT  CT  CT  OH    15    8.00000     0.00000    0.00000    0.00000  #  2-aminoethanol 6-31G* fit - wj
*   0 OH  CT  CT  OH    10    9.50800     0.00000    0.00000    0.00000  #  diols only  AA
*   1 OH  CT  CT  OH    11   12.23400     0.00000    0.00000    0.00000  #  triols only AA
*   2 OH  CT  CT  OH   152    9.06600     0.00000    0.00000    0.00000  #  hexopyranoses
*   0 OH  CT  CT  OS   155    4.31900     0.00000    0.00000    0.00000  #  hexopyranoses
*   0 OS  CT  CT  OS    16   -0.55000     0.00000    0.00000    0.00000  #  polyethers, crown ethers
*   0 Si  CT  CT  HC   365    0.00000     0.00000    0.15000    0.00000  #  silane  1-silapropane
*   0 Si  CT  CT  Si   364    5.20000    -0.50000    0.00000    0.00000  #  silane
*   0 CT  CT  CU  ??    21    0.00000     0.00000    0.00000    0.00000  #  aromatics
*   0 HC  CT  CU  ??    20    0.00000     0.00000    0.00000    0.00000  #  aromatics
*   0 CT  CT  CV  ??    21    0.00000     0.00000    0.00000    0.00000  #  aromatics
*   0 HC  CT  CV  ??    20    0.00000     0.00000    0.00000    0.00000  #  aromatics
*   0 CT  CT  CW  ??    21    0.00000     0.00000    0.00000    0.00000  #  aromatics
*   0 CT  CT  CW  NA   201    1.70000    -0.60000    0.00000    0.00000  #  2-ethyl pyrrole
*   0 Cl  CT  CW  ??   351    0.00000    -0.40000    0.00000    0.00000  #  chloromethyl aromatic
*   0 F   CT  CW  ??   350    0.00000     0.45000    0.00000    0.00000  #  fluoromethyl aromatic
*   0 HC  CT  CW  ??    20    0.00000     0.00000    0.00000    0.00000  #  aromatics
*   0 HC  CT  CY  CY   267    0.00000     0.00000    0.30000    0.00000  #  small ring
*   0 ??  CT  CZ  CZ   244    0.00000     0.00000    0.00000    0.00000  #  alkynes
*   0 ??  CT  CZ  NZ   242    0.00000     0.00000    0.00000    0.00000  #  nitriles
*   0 CT  CT  CZ  CZ   244    0.00000     0.00000    0.00000    0.00000  #  alkynes
*   0 HC  CT  CZ  CZ   244    0.00000     0.00000    0.00000    0.00000  #  alkynes
*   0 ??  CT  N   H     42    0.00000     0.00000    0.00000    0.00000  #  peptides
*   0 C   CT  N   C     36   -2.36500     0.91200   -0.85000    0.00000  #  Phi  peptides AA
*   0 C   CT  N   CT   107   -1.73700     1.25100   -3.50100    0.00000  #  Proline (fit to AM1)
*   0 C   CT  N   H     42    0.00000     0.00000    0.00000    0.00000  #  peptides
*   0 CA  CT  N   CQ    41    0.00000     0.00000    0.00000    0.00000
*   0 CT  CT  N   C     38    0.00000     0.46200    0.00000    0.00000  #  Phi' peptides AA
*   1 CT  CT  N   C     62   -1.39600    -0.42700    0.00000    0.00000  #  N-ethylformamide
*   0 CT  CT  N   CQ    41    0.00000     0.00000    0.00000    0.00000
*   0 CT  CT  N   CT   108    4.75300    -0.73400    0.00000    0.00000  #  "   JT-R 2/10/97
*   1 CT  CT  N   CT   109    2.85900     2.05800  -11.26600    0.00000  #  "
*   0 CT  CT  N   CY   261    2.30000     6.08900    0.00000    0.00000  #  small ring amides
*   0 CT  CT  N   H     42    0.00000     0.00000    0.00000    0.00000  #  peptides
*   1 CT  CT  N   H     63    0.00000     0.00000    0.00000    0.00000  #  N-ethylformamide
*   0 CT  CT  N   SY   144    2.92900    -2.53300    0.49700    0.00000  #  sulfonamide
*   0 HC  CT  N   C     40    0.00000     0.00000    0.00000    0.00000  #  Phi" peptides AA
*   1 HC  CT  N   C     60    0.00000     0.00000   -0.13900    0.00000  #  N-methylformamide
*   0 HC  CT  N   CA    48    0.00000     0.00000    0.00000    0.00000  #  "
*   0 HC  CT  N   CT    48    0.00000     0.00000    0.00000    0.00000  #  tert. amide
*   0 HC  CT  N   H     61    0.00000     0.00000    0.00000    0.00000  #  N-methylformamide
*   0 HC  CT  N   SY   142    1.36200    -1.45700    0.14900    0.00000  #  sulfonamide
*   0 C?  CT  N$  C?   260    0.00000     0.00000    0.00000    0.00000  #  small ring
*   0 HC  CT  N$  C?   260    0.00000     0.00000    0.00000    0.00000  #  small ring
*   0 C?  CT  N*  C?    21    0.00000     0.00000    0.00000    0.00000  #  heterocycles
*   0 CT  CT  N*  C?   255    1.00000    -0.35000    0.00000    0.00000  #  imidazoles, indoles, purines
*   0 CT  CT  N*  CK   254   -1.00000    -0.35000    0.00000    0.00000  #  imidazoles, indoles, purines
*   0 CT  CT  N*  CR   253   -1.00000    -0.35000    0.00000    0.00000  #  imidazoles, indoles, purines
*   0 H?  CT  N*  C?    21    0.00000     0.00000    0.00000    0.00000  #  heterocycles
*   0 OS  CT  N*  C?   252    1.50000    -1.50000    0.00000    0.00000  #  imidazoles, indoles, purines
*   0 OS  CT  N*  CK   228    3.13200    -1.49100    2.74400    0.00000  #  Ping added,nucleoside
*   1 OS  CT  N*  CK   251   -1.50000    -1.50000    0.00000    0.00000  #  imidazoles, indoles, purines
*   0 OS  CT  N*  CR   250   -1.50000    -1.50000    0.00000    0.00000  #  imidazoles, indoles, purines
*   0 CT  CT  N2  CA    58    1.82900     0.24300   -0.49800    0.00000  #  ethylguanidinium ion
*   0 CT  CT  N2  H     32   -0.19000    -0.41700    0.41800    0.00000  #  guanidinium
*   0 CT  CT  N2  H3    32   -0.19000    -0.41700    0.41800    0.00000  #  guanidinium
*   0 HC  CT  N2  CA    56    0.00000     0.00000    0.17700    0.00000  #  methylguanidinium ion
*   0 HC  CT  N2  CT    48    0.00000     0.00000    0.00000    0.00000  #  tert. amide
*   0 HC  CT  N2  H     57    0.00000     0.00000    0.00000    0.00000  #  methylguanidinium ion
*   0 CT  CT  N3  CT   241    1.43790    -0.12380    0.26390    0.00000  #  2ary ammonium
*   0 CT  CT  N3  H     87    0.00000     0.00000    0.34700    0.00000  #  ammonium ion all-atom
*   0 HC  CT  N3  CA    22    0.00000     0.00000    0.46200    0.00000  #  anilinium
*   0 HC  CT  N3  CT   240    0.00000     0.00000    0.30170    0.00000  #  2ary ammonium
*   0 HC  CT  N3  H     86    0.00000     0.00000    0.26100    0.00000  #  ammonium ion all-atom
*   0 HC  CT  N3  H3     1    0.00000     0.00000    0.30000    0.00000  #  ammonium
*   0 C?  CT  NA  C?    21    0.00000     0.00000    0.00000    0.00000  #  heterocycles
*   0 CT  CT  NA  C?   255    1.00000    -0.35000    0.00000    0.00000  #  imidazoles, indoles, purines
*   1 CT  CT  NA  C?   258    0.00000    -0.57600    0.00000    0.00000  #  Ping added for ..
*   0 CT  CT  NA  CK   229    2.75600    -0.87200   -3.68000    0.00000  #  Ping added,nucleoside
*   1 CT  CT  NA  CK   254   -1.00000    -0.35000    0.00000    0.00000  #  imidazoles, indoles, purines
*   0 CT  CT  NA  CR   253   -1.00000    -0.35000    0.00000    0.00000  #  imidazoles, indoles, purines
*   0 H?  CT  NA  C?    21    0.00000     0.00000    0.00000    0.00000  #  heterocycles
*   0 OS  CT  NA  C?   252    1.50000    -1.50000    0.00000    0.00000  #  imidazoles, indoles, purines
*   1 OS  CT  NA  C?   257    0.00000    -1.87600    0.00000    0.00000  #  Ping added for chi in nucleoside
*   0 OS  CT  NA  CK   251   -1.50000    -1.50000    0.00000    0.00000  #  imidazoles, indoles, purines
*   0 OS  CT  NA  CR   250   -1.50000    -1.50000    0.00000    0.00000  #  imidazoles, indoles, purines
*   0 CT  CT  NC  NZ   306    0.00000     0.00000    0.00000    0.00000  #  azides
*   0 C   CT  NM  CT   107   -1.73700     1.25100   -3.50100    0.00000
*   0 CT  CT  NM  C     62   -1.39600    -0.42700    0.00000    0.00000  #  tertiary amide
*   0 CT  CT  NM  CT   108    4.75300    -0.73400    0.00000    0.00000
*   1 CT  CT  NM  CT   109    2.85900     2.05800  -11.26600    0.00000
*   0 HC  CT  NM  C     60    0.00000     0.00000   -0.13900    0.00000  #  tertiary amide
*   0 HC  CT  NM  CA    48    0.00000     0.00000    0.00000    0.00000  #  "
*   0 HC  CT  NM  CT    48    0.00000     0.00000    0.00000    0.00000  #  tert. amide
*   0 CT  CT  NO  ON   188    0.00000     0.40000    0.00000    0.00000  #  nitroethane
*   0 HC  CT  NO  ON    90    0.00000     0.00000    0.00000    0.00000  #  nitro compounds
*   0 CT  CT  NT  CT   194    1.53600    -0.12800    0.69500    0.00000  #  exocyclic amines
*   1 CT  CT  NT  CT   195    1.46400    -0.12800    0.69500    0.00000  #  exocyclic 1,4-diamines
*   2 CT  CT  NT  CT   199    0.41600    -0.12800    0.69500    0.00000  #  amine (repeated here so taken first b
*   3 CT  CT  NT  CT   199    0.41600    -0.12800    0.69500    0.00000  #  amine all-atom
*   0 CT  CT  NT  H     32   -0.19000    -0.41700    0.41800    0.00000  #  amine all-atom See 197.
*   1 CT  CT  NT  H    192    0.00000     4.00000    0.00000    0.00000  #  azetidine - 4 membered cyclic amines
*   2 CT  CT  NT  H    193    0.20000    -0.41700    0.41800    0.00000  #  pyrrolidine 5 membered cyclic amines
*   3 CT  CT  NT  H    196    0.81900    -0.41700    0.41800    0.00000  #  cyclic amines
*   4 CT  CT  NT  H    197    1.52200    -0.41700    0.41800    0.00000  #  cyclic 1,4-diamines
*   0 HC  CT  NT  CT   200    0.00000     0.00000    0.56000    0.00000  #  amine all-atom
*   0 HC  CT  NT  H     30    0.00000     0.00000    0.40000    0.00000  #  amine all-atom See also 198.
*   0 ??  CT  NZ  CZ   242    0.00000     0.00000    0.00000    0.00000  #  isonitriles
*   0 HC  CT  NZ  CZ   242    0.00000     0.00000    0.00000    0.00000  #  isonitriles
*   0 C=  CT  OH  HO   234   -0.90000     0.00000    0.00000    0.00000  #  allyl alcohols
*   0 CA  CT  OH  HO   234   -0.90000     0.00000    0.00000    0.00000  #  benzyl alcohols
*   0 CM  CT  OH  HO   234   -0.90000     0.00000    0.00000    0.00000  #  allyl alcohols
*   0 CT  CT  OH  HO     9   -0.35600    -0.17400    0.49200    0.00000  #  alcohols AA
*   1 CT  CT  OH  HO   134    4.47800    -2.17460    0.00000    0.00000  #  trifluoroethanol
*   2 CT  CT  OH  HO   151    2.67400    -2.88300    1.02600    0.00000  #  hexopyranoses
*   0 HC  CT  OH  HO     8    0.00000     0.00000    0.35240    0.00000  #  alcohols AA 5/02 modified from 0.45
*   1 HC  CT  OH  HO    98   -2.58900    -1.12300    0.27000    0.00000  #  axial cyclohexanol
*   2 HC  CT  OH  HO   135    0.00000     0.00000    0.47600    0.00000  #  trifluoroethanol
*   0 CT  CT  OS  C    185   -1.22000    -0.12600    0.42200    0.00000  #  esters
*   0 CT  CT  OS  CT    13    0.65000    -0.25000    0.67000    0.00000  #  ethers AA
*   0 CT  CT  OS  P    178   -1.42000    -0.62000    0.10000    0.00000  #  in methyl ethyl phosphate
*   0 HC  CT  OS  C    183    0.00000     0.00000    0.19800    0.00000  #  esters
*   0 HC  CT  OS  C?    12    0.00000     0.00000    0.76000    0.00000  #  ethers AA
*   0 HC  CT  OS  CA    12    0.00000     0.00000    0.76000    0.00000  #  ethers AA
*   0 HC  CT  OS  CM    12    0.00000     0.00000    0.76000    0.00000  #  ethers AA
*   0 HC  CT  OS  CO    12    0.00000     0.00000    0.76000    0.00000  #  ethers AA
*   0 HC  CT  OS  P    122    0.00000     0.00000    0.30000    0.00000  #  phosphonates
*   0 N?  CT  OS  CT   256   -0.50000    -1.50000    1.00000    0.00000  #  imidazoles, indoles, purines
*   0 O?  CT  OS  CT    14   -0.52100    -2.01800    1.99600    0.00000  #  acetals AA (Sugars:see 150-155)
*   0 CA  CT  P   O2   125    0.00000     0.00000    0.00000    0.00000  #  phosphonates
*   0 CA  CT  P   OS   120    2.25000     0.00000    0.00000    0.00000  #  phosphonates
*   0 HC  CT  P   O2   126    0.00000     0.00000    0.25000    0.00000  #  phosphonates
*   0 HC  CT  P   OS   126    0.00000     0.00000    0.25000    0.00000  #  phosphonates
*   0 CT  CT  P+  CT   227    1.00000    -0.50000    0.50000    0.00000  #  "
*   0 HC  CT  P+  CT   225    0.00000     0.00000    0.30000    0.00000  #  phosphonium ion
*   0 CT  CT  S   CT    53    0.92500    -0.57600    0.67700    0.00000  #  sulfide all-atom
*   0 CT  CT  S   S     25    1.94100    -0.83600    0.93500    0.00000  #  disulfide all-atom
*   0 HC  CT  S   CA    51    0.00000     0.00000    0.64700    0.00000  #  sulfide all-atom
*   0 HC  CT  S   CT    51    0.00000     0.00000    0.64700    0.00000  #  sulfide all-atom
*   0 HC  CT  S   S     24    0.00000     0.00000    0.55800    0.00000  #  disulfide all-atom
*   0 CT  CT  SH  HS    27   -0.75900    -0.28200    0.68000    0.00000  #  thiol all-atom  (mod 11/99)
*   0 HC  CT  SH  HS    26    0.00000     0.00000    0.48000    0.00000  #  thiol all-atom  (mod 11/99)
*   0 ??  CT  SY  N    146    0.00000     0.00000    0.00000    0.00000  #  sulfonamide
*   0 ??  CT  SY  OY   146    0.00000     0.00000    0.00000    0.00000  #  sulfonamide
*   0 CT  CT  SY  CT   237    0.00000     0.00000    0.00000    0.00000  #  sulfone
*   0 CT  CT  SY  OY   238    0.00000     0.00000    0.00000    0.00000  #  sulfone
*   0 HC  CT  SY  CA   236    0.00000     0.00000    0.35000    0.00000  #  sulfone
*   0 HC  CT  SY  CT   236    0.00000     0.00000    0.35000    0.00000  #  sulfone
*   0 HC  CT  SY  OY   235    0.00000     0.00000    0.35000    0.00000  #  sulfone
*   0 CT  CT  Si  CT   361    0.00000     0.00000    0.00000    0.00000  #  silane  needed
*   0 CT  CT  Si  H    362    0.00000     0.00000    0.15000    0.00000  #  silane  1-silapropane
*   0 HC  CT  Si  CT   366    0.00000     0.00000    0.18000    0.00000  #  silane  2-silapropane
*   0 HC  CT  Si  H    363    0.00000     0.00000    0.18000    0.00000  #  silane  silaethane
*   0 HC  CT  Si  OS   367    0.00000     0.00000    0.00000    0.00000  #  tentative
*   0 ??  CU  CW  HA   165    0.00000     7.25000    0.00000    0.00000
*   0 HA  CU  CW  ??   165    0.00000     7.25000    0.00000    0.00000
*   0 HA  CU  CW  S    170    0.00000    10.75000    0.00000    0.00000
*   0 NB  CU  CW  HA   165    0.00000     7.25000    0.00000    0.00000
*   0 NB  CU  CW  OS   165    0.00000     7.25000    0.00000    0.00000
*   0 NB  CU  CW  S    165    0.00000     7.25000    0.00000    0.00000
*   0 ??  CU  N   ??   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 ??  CU  NB  ??   165    0.00000     7.25000    0.00000    0.00000
*   0 CW  CU  NB  CR   165    0.00000     7.25000    0.00000    0.00000
*   0 ??  CV  CW  ??   170    0.00000    10.75000    0.00000    0.00000
*   0 C?  CV  CW  C?   170    0.00000    10.75000    0.00000    0.00000
*   0 C?  CV  CW  HA   170    0.00000    10.75000    0.00000    0.00000
*   0 HA  CV  CW  C?   170    0.00000    10.75000    0.00000    0.00000
*   0 HA  CV  CW  HA   170    0.00000    10.75000    0.00000    0.00000
*   0 HA  CV  CW  S    170    0.00000    10.75000    0.00000    0.00000
*   0 NB  CV  CW  HA   165    0.00000     7.25000    0.00000    0.00000
*   0 NB  CV  CW  OS   165    0.00000     7.25000    0.00000    0.00000
*   0 NB  CV  CW  S    165    0.00000     7.25000    0.00000    0.00000
*   0 ??  CV  NB  ??   169    0.00000     4.80000    0.00000    0.00000
*   0 CW  CV  NB  CR   165    0.00000     7.25000    0.00000    0.00000
*   0 HA  CV  NB  CR   165    0.00000     7.25000    0.00000    0.00000
*   0 ??  CW  CW  ??   170    0.00000    10.75000    0.00000    0.00000
*   0 C?  CW  CW  C?   170    0.00000    10.75000    0.00000    0.00000
*   0 C?  CW  CW  HA   170    0.00000    10.75000    0.00000    0.00000
*   0 H?  CW  CW  C?   170    0.00000    10.75000    0.00000    0.00000
*   0 H?  CW  CW  HA   170    0.00000    10.75000    0.00000    0.00000
*   0 HA  CW  CW  HA   170    0.00000    10.75000    0.00000    0.00000
*   0 S   CW  CW  HA   170    0.00000    10.75000    0.00000    0.00000
*   0 ??  CW  N   ??   223    0.00000     2.17000    0.00000    0.00000  #  biphenyl-like
*   0 OS  CW  N   CA   207    0.00000     2.10000    0.00000    0.00000  #  diarylamine
*   0 OS  CW  N   H    207    0.00000     2.10000    0.00000    0.00000  #  diarylamine
*   0 S   CW  N   CA   207    0.00000     2.10000    0.00000    0.00000  #  diarylamine
*   0 S   CW  N   H    207    0.00000     2.10000    0.00000    0.00000  #  diarylamine
*   0 ??  CW  NA  ??   166    0.00000     2.80000    0.00000    0.00000
*   1 ??  CW  NA  ??   171    0.00000     5.00000    0.00000    0.00000
*   2 ??  CW  NA  ??   177    0.00000     3.00000    0.00000    0.00000
*   0 ??  CW  NA  H    171    0.00000     5.00000    0.00000    0.00000
*   0 C?  CW  NA  C?   171    0.00000     5.00000    0.00000    0.00000
*   0 C?  CW  NA  N?   171    0.00000     5.00000    0.00000    0.00000
*   0 H?  CW  NA  C?   171    0.00000     5.00000    0.00000    0.00000
*   0 H?  CW  NA  N?   171    0.00000     5.00000    0.00000    0.00000
*   0 ??  CW  NB  ??   168    0.00000    10.00000    0.00000    0.00000
*   0 CS  CW  OS  CW   165    0.00000     7.25000    0.00000    0.00000
*   0 CU  CW  OS  CR   165    0.00000     7.25000    0.00000    0.00000
*   0 HA  CW  OS  CW   165    0.00000     7.25000    0.00000    0.00000
*   0 CU  CW  S   CR   165    0.00000     7.25000    0.00000    0.00000
*   0 CV  CW  S   CR   165    0.00000     7.25000    0.00000    0.00000
*   0 HA  CW  S   CR   165    0.00000     7.25000    0.00000    0.00000
*   0 ??  CY  CY  ??   260    0.00000     0.00000    0.00000    0.00000  #  small ring
*   0 CT  CY  CY  CT   266    0.00000     0.00000    0.00000    0.00000  #  small ring
*   0 CY  CY  CY  CY   266    0.00000     0.00000    0.00000    0.00000  #  small ring
*   0 HC  CY  CY  CT   266    0.00000     0.00000    0.00000    0.00000  #  small ring
*   0 HC  CY  CY  CY   266    0.00000     0.00000    0.00000    0.00000  #  small ring
*   0 HC  CY  CY  HC   266    0.00000     0.00000    0.00000    0.00000  #  small ring
*   0 N   CY  CY  ??   260    0.00000     0.00000    0.00000    0.00000  #  small ring
*   0 C$  CY  N   C    264   -1.39600    -0.42700    0.00000    0.00000  #  small ring
*   0 C$  CY  N   H    260    0.00000     0.00000    0.00000    0.00000  #  small ring
*   0 CY  CY  N   C    264   -1.39600    -0.42700    0.00000    0.00000  #  small ring
*   0 CY  CY  N   H    260    0.00000     0.00000    0.00000    0.00000  #  small ring
*   0 HC  CY  N   C    260    0.00000     0.00000    0.00000    0.00000  #  small ring
*   0 HC  CY  N   H    260    0.00000     0.00000    0.00000    0.00000  #  small ring
*   0 ??  CY  N$  ??   260    0.00000     0.00000    0.00000    0.00000  #  small ring
*   0 CY  CY  N$  ??   260    0.00000     0.00000    0.00000    0.00000  #  small ring
*   0 HC  CY  N$  C?   260    0.00000     0.00000    0.00000    0.00000  #  small ring
*   0 ??  CY  S   ??   260    0.00000     0.00000    0.00000    0.00000  #  small ring
*   0 ??  CZ  CZ  ??   243    0.00000     0.00000    0.00000    0.00000  #  alkynes
*   0 CT  CZ  CZ  CT   244    0.00000     0.00000    0.00000    0.00000  #  alkynes
*   0 HC  CZ  CZ  CT   244    0.00000     0.00000    0.00000    0.00000  #  alkynes
*   0 C   N   OH  HO   343    5.51900    -6.70000    0.58100    0.00000  #  hydroxamic acids
*   0 H   N   OH  HO   344    2.72200    -5.15400    0.00000    0.00000  #  hydroxamic acids
*   0 ??  N   SY  OY   146    0.00000     0.00000    0.00000    0.00000  #  sulfonamide
*   0 CT  N   SY  CA   143    2.07400    -2.96600    2.47300    0.00000  #  sulfonamide
*   0 H   N   SY  CA   141    1.67100    -4.90100    0.66900    0.00000  #  sulfonamide
*   0 ??  N   Zn  ??    21    0.00000     0.00000    0.00000    0.00000  #  JACS 113, 8262 (91)
*   0 ??  NA  NB  ??   168    0.00000    10.00000    0.00000    0.00000
*   0 ??  NB  NB  ??   168    0.00000    10.00000    0.00000    0.00000
*   0 CA  NC  NC  CA   165    0.00000     7.25000    0.00000    0.00000
*   0 CA  NC  NC  CT   165    0.00000     7.25000    0.00000    0.00000
*   0 CT  NC  NC  CT   165    0.00000     7.25000    0.00000    0.00000
*   0 CT  NC  NZ  NZ   306    0.00000     0.00000    0.00000    0.00000  #  azides
*   0 HC  NC  NZ  NZ   306    0.00000     0.00000    0.00000    0.00000  #  azides
*   0 C   NC  OH  HO   231    3.00000     3.00000    0.00000    0.00000  #  oxime B3LYP/6-31G*
*   0 C   NC  OS  CT   231    3.00000     3.00000    0.00000    0.00000  #  oxime   11/00
*   0 CT  NT  NT  CT   301    0.00000     0.00000    0.30000    0.00000  #  generic hydrazines
*   0 CT  NT  NT  H    301    0.00000     0.00000    0.30000    0.00000  #  generic
*   0 H   NT  NT  H    301    0.00000     0.00000    0.30000    0.00000  #  generic
*   0 CT  NT  OH  HO   301    0.00000     0.00000    0.30000    0.00000  #  generic
*   0 H   NT  OH  HO   301    0.00000     0.00000    0.30000    0.00000  #  generic
*   0 CT  NT  OS  CT   301    0.00000     0.00000    0.30000    0.00000  #  generic hydroxylamines
*   0 H   NT  OS  CT   301    0.00000     0.00000    0.30000    0.00000  #  generic
*   0 ??  O   Zn  ??    21    0.00000     0.00000    0.00000    0.00000  #  JACS 113, 8262 (91)
*   0 HO  OH  P   O    123    0.00000     0.00000    0.00000    0.00000  #  phosphonates
*   0 HO  OH  P   OH   123    0.00000     0.00000    0.00000    0.00000  #  phosphonates
*   0 C?  OS  P   O2   127    0.00000     0.00000    0.56200    0.00000  #  MeOPO3 (2-) mll
*   0 CA  OS  P   O    123    0.00000     0.00000    0.00000    0.00000  #  phosphonates
*   0 CT  OS  P   CT   121    3.50000    -3.30000    1.50000    0.00000  #  phosphonates
*   0 CT  OS  P   O2   123    0.00000     0.00000    0.00000    0.00000  #  phosphonates
*   1 CT  OS  P   O2   128    0.90000    -2.93000    2.64000    0.00000  #  dimethyl phosphate
*   0 Si  OS  Si  CT   367    0.00000     0.00000    0.00000    0.00000  #  tentative
*   0 Si  OS  Si  OS   367    0.00000     0.00000    0.00000    0.00000  #  tentative
*   0 CT  S   S   CT    23    0.00000    -7.41400    1.70500    0.00000  #  disulfide all-atom
