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8-aminocaprylic acid   1261 8-Aminocaprylic acid

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    #  Species Formula
  1251 o-Aminobenzoic acidC7H7NO2
  1252 p-Aminobenzoic acidC7H7NO2
  1253 p-NitrotolueneC7H7NO2
  1254 PhenylnitromethaneC7H7NO2
  1255 Salicylaldoxime (Geo)C7H7NO2
  1256 Methyl N,N-,a,a-tetramethylglycinateC7H15NO2
  1257 2,6-DimethylnitrobenzeneC8H9NO2
  1258 2-Amino-2-phenylacetic acidC8H9NO2
  1259 2-Nitro-m-xyleneC8H9NO2
  1260 N-PhenylglycineC8H9NO2
  1261 8-Aminocaprylic acid C8H17NO2
  1262 2-Methyl-1H-isoindole-1,3(2H)-dioneC9H7NO2
  1263 NitromesityleneC9H11NO2
  1264 PhenylalanineC9H11NO2
  1265 Phenylalanine Ca-Cb-Cc should be 113.6 (Geo)C9H11NO2
  1266 2,2,6,6-Tetramethyl-4-oxo-1-piperidinyloxyC9H16NO2
  1267 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinoneC9H17NO2
  1268 4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxyC9H18NO2
  1269 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinolC9H19NO2
  1270 1-Nitroso-2-naphthalenolC10H7NO2
  1271 1-Nitroso-4-naphthalenolC10H7NO2


ΔHf: -125.0 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
8-Aminocaprylic acid
 H=-125 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.53858941 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53184048 +1  110.4868826 +1    0.0000000 +0     2     1     0
  C     1.53392723 +1  110.4419708 +1  179.1677221 +1     3     2     1
  C     1.53431160 +1  110.7185421 +1  179.3303030 +1     4     3     2
  C     1.53223539 +1  110.3182903 +1  179.4212418 +1     5     4     3
  C     1.53125745 +1  110.6838423 +1  179.6156292 +1     6     5     4
  C     1.49346211 +1  110.1283495 +1  179.3426047 +1     7     6     5
  N     1.48169719 +1  109.1433731 +1  175.2314795 +1     1     2     3
  O     1.20177007 +1  129.5608884 +1   -1.5307555 +1     8     7     6
  O     1.36163180 +1  110.0257224 +1 -179.9478731 +1     8     7    10
  H     1.11010443 +1  110.2550639 +1  124.5037449 +1     1     2     9
  H     1.11304934 +1  109.9527139 +1  117.9265280 +1     1     2    12
  H     1.10489552 +1  110.3353169 +1  122.4668864 +1     2     1     3
  H     1.10874192 +1  109.2340904 +1  115.7875079 +1     2     1    14
  H     1.10626418 +1  110.0510945 +1  121.6726734 +1     3     2     4
  H     1.10586794 +1  110.2415023 +1  116.5215853 +1     3     2    16
  H     1.10630854 +1  110.0218679 +1  121.9703364 +1     4     3     5
  H     1.10672082 +1  109.9438696 +1  116.1781653 +1     4     3    18
  H     1.10601072 +1  109.9578139 +1  121.8717962 +1     5     4     6
  H     1.10610121 +1  109.9649957 +1  116.3319978 +1     5     4    20
  H     1.10870706 +1  110.3610118 +1  122.1976573 +1     6     5     7
  H     1.10864657 +1  110.3596693 +1  115.6703356 +1     6     5    22
  H     1.11178901 +1  110.9646143 +1  122.0055438 +1     7     6     8
  H     1.11204062 +1  110.9474461 +1  116.2210889 +1     7     6    24
  H     1.00619058 +1  111.8847810 +1   54.8893103 +1     9     1     2
  H     1.00614073 +1  111.6691648 +1  122.3315417 +1     9     1    26
  H     0.98730862 +1  113.8610399 +1  179.9624924 +1    11     8     7