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Up Directory CCL conf-e_19.mol2
@MOLECULE
AR26A
   57    57    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.1353    -0.1585    -0.2165 C.2      1  AR23 -0.1435
   2 C2      -0.2465    -0.4011     1.1784 C.2      1  AR23  0.1110
   3 C3       0.8855    -0.4031     2.0360 C.2      1  AR23 -0.1435
   4 C4       2.1704    -0.3875     1.4272 C.2      1  AR23  0.1110
   5 C5       2.3339    -0.3489     0.0146 C.2      1  AR23 -0.1435
   6 C6       1.1705    -0.1479    -0.7789 C.2      1  AR23  0.1110
   7 C7      -1.3801     0.0559    -1.0875 C.3      1  AR23  0.1435
   8 Br1     -1.9573    -0.9292     1.8964 BR       1  AR23 -0.1110
   9 C21      0.7268    -0.4490     3.5614 C.3      1  AR23  0.1435
  10 Br3      3.7400    -0.4225     2.5481 BR       1  AR23 -0.1110
  11 C42      3.7163    -0.5183    -0.6303 C.3      1  AR23  0.1435
  12 Br5      1.3729     0.1449    -2.6749 BR       1  AR23 -0.1110
  13 H6      -2.1753    -0.6247    -0.7616 H        1  AR23  0.0000
  14 C8      -1.9779     1.5004    -1.2077 C.3      1  AR23  0.0000
  15 H8      -1.1847    -0.3259    -2.0959 H        1  AR23  0.0000
  16 C71     -0.9588     2.5404    -1.7004 C.3      1  AR23  0.0000
  17 C9      -3.1305     1.4436    -2.2354 C.3      1  AR23  0.0000
  18 C10     -2.5650     2.0089     0.1180 C.3      1  AR23  0.0000
  19 H1      -0.0977    -1.1226     3.8225 H        1  AR23  0.0000
  20 H2       1.5763    -0.9876     3.9963 H        1  AR23  0.0000
  21 C31      0.5372     0.8977     4.3417 C.3      1  AR23  0.0000
  22 H4       4.4756    -0.0520     0.0078 H        1  AR23  0.0000
  23 H5       3.7819     0.1143    -1.5229 H        1  AR23  0.0000
  24 C11      4.1965    -1.9654    -1.0051 C.3      1  AR23  0.0000
  25 C32     -0.7979     1.5854     4.0171 C.3      1  AR23  0.0000
  26 C113     0.5342     0.5652     5.8508 C.3      1  AR23  0.0000
  27 C12      1.6633     1.9120     4.0853 C.3      1  AR23  0.0000
  28 C13      4.3082    -2.8980     0.2121 C.3      1  AR23  0.0000
  29 C14      3.2887    -2.6537    -2.0375 C.3      1  AR23  0.0000
  30 C15      5.6046    -1.8398    -1.6296 C.3      1  AR23  0.0000
  31 H3      -0.6077     2.3101    -2.7102 H        1  AR23  0.0000
  32 H7      -1.4101     3.5390    -1.7486 H        1  AR23  0.0000
  33 H9      -0.0954     2.6124    -1.0316 H        1  AR23  0.0000
  34 H10     -3.9091     0.7408    -1.9176 H        1  AR23  0.0000
  35 H11     -3.6008     2.4254    -2.3625 H        1  AR23  0.0000
  36 H12     -2.7692     1.1203    -3.2182 H        1  AR23  0.0000
  37 H13     -1.7917     2.1177     0.8822 H        1  AR23  0.0000
  38 H14     -3.0277     2.9953    -0.0084 H        1  AR23  0.0000
  39 H15     -3.3459     1.3403     0.4928 H        1  AR23  0.0000
  40 H16     -1.6484     0.9334     4.2382 H        1  AR23  0.0000
  41 H17     -0.9305     2.4927     4.6189 H        1  AR23  0.0000
  42 H18     -0.8459     1.8910     2.9691 H        1  AR23  0.0000
  43 H19      1.4794     0.1021     6.1561 H        1  AR23  0.0000
  44 H20      0.3967     1.4673     6.4580 H        1  AR23  0.0000
  45 H21     -0.2751    -0.1301     6.1008 H        1  AR23  0.0000
  46 H22      1.7430     2.1718     3.0250 H        1  AR23  0.0000
  47 H23      1.4810     2.8461     4.6305 H        1  AR23  0.0000
  48 H24      2.6292     1.5343     4.4321 H        1  AR23  0.0000
  49 H25      3.3431    -3.0331     0.7101 H        1  AR23  0.0000
  50 H26      4.6540    -3.8949    -0.0876 H        1  AR23  0.0000
  51 H27      5.0355    -2.5225     0.9378 H        1  AR23  0.0000
  52 H28      3.2605    -2.0971    -2.9788 H        1  AR23  0.0000
  53 H29      3.6603    -3.6568    -2.2803 H        1  AR23  0.0000
  54 H30      2.2675    -2.7753    -1.6632 H        1  AR23  0.0000
  55 H31      6.3113    -1.3882    -0.9242 H        1  AR23  0.0000
  56 H32      6.0029    -2.8197    -1.9166 H        1  AR23  0.0000
  57 H33      5.5840    -1.2139    -2.5290 H        1  AR23  0.0000
@BOND
   1    1    2 ar
   2    1    6 ar
   3    1    7 1 
   4    2    3 ar
   5    2    8 1 
   6    3    4 ar
   7    3    9 1 
   8    4    5 ar
   9    4   10 1 
  10    5    6 ar
  11    5   11 1 
  12    6   12 1 
  13    7   13 1 
  14    7   14 1 
  15    7   15 1 
  16    9   19 1 
  17    9   20 1 
  18    9   21 1 
  19   11   22 1 
  20   11   23 1 
  21   11   24 1 
  22   14   16 1 
  23   14   17 1 
  24   14   18 1 
  25   16   31 1 
  26   16   32 1 
  27   16   33 1 
  28   17   34 1 
  29   17   35 1 
  30   17   36 1 
  31   18   37 1 
  32   18   38 1 
  33   18   39 1 
  34   21   25 1 
  35   21   26 1 
  36   21   27 1 
  37   24   28 1 
  38   24   29 1 
  39   24   30 1 
  40   25   40 1 
  41   25   41 1 
  42   25   42 1 
  43   26   43 1 
  44   26   44 1 
  45   26   45 1 
  46   27   46 1 
  47   27   47 1 
  48   27   48 1 
  49   28   49 1 
  50   28   50 1 
  51   28   51 1 
  52   29   52 1 
  53   29   53 1 
  54   29   54 1 
  55   30   55 1 
  56   30   56 1 
  57   30   57 1 
@SUBSTRUCTURE
   1  AR23    1
@COMMENT
COMMENT 1,3,5-trineopentyl,2,4,6-tribromobenzene, twosym
@MOLECULE
AR26B
   57    57    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.1975    -0.2568    -0.1969 C.2      1  AR23 -0.1435
   2 C2      -0.3242    -0.4327     1.2081 C.2      1  AR23  0.1110
   3 C3       0.8064    -0.5081     2.0666 C.2      1  AR23 -0.1435
   4 C4       2.0936    -0.5208     1.4634 C.2      1  AR23  0.1110
   5 C5       2.2760    -0.3469     0.0644 C.2      1  AR23 -0.1435
   6 C6       1.1123    -0.2752    -0.7491 C.2      1  AR23  0.1110
   7 C7      -1.4308    -0.0487    -1.0853 C.3      1  AR23  0.1435
   8 Br1     -2.0756    -0.7736     1.9470 BR       1  AR23 -0.1110
   9 C21      0.6432    -0.5677     3.5908 C.3      1  AR23  0.1435
  10 Br3      3.6232    -0.9812     2.5490 BR       1  AR23 -0.1110
  11 C42      3.6791    -0.2349    -0.5455 C.3      1  AR23  0.1435
  12 Br5      1.3102    -0.4024    -2.6660 BR       1  AR23 -0.1110
  13 H6      -2.2685    -0.6392    -0.6987 H        1  AR23  0.0000
  14 C8      -1.9234     1.4188    -1.3288 C.3      1  AR23  0.0000
  15 H8      -1.2720    -0.5299    -2.0565 H        1  AR23  0.0000
  16 C71     -0.8707     2.2913    -2.0315 C.3      1  AR23  0.0000
  17 C9      -3.1649     1.3486    -2.2456 C.3      1  AR23  0.0000
  18 C10     -2.3390     2.1304    -0.0310 C.3      1  AR23  0.0000
  19 H1      -0.2537    -1.1434     3.8442 H        1  AR23  0.0000
  20 H2       1.4237    -1.2045     4.0213 H        1  AR23  0.0000
  21 C31      0.6090     0.7851     4.3810 C.3      1  AR23  0.0000
  22 H4       4.3731    -0.8811     0.0029 H        1  AR23  0.0000
  23 H5       3.6923    -0.7107    -1.5321 H        1  AR23  0.0000
  24 C11      4.3160     1.1916    -0.6697 C.3      1  AR23  0.0000
  25 C32     -0.5656     1.6866     3.9675 C.3      1  AR23  0.0000
  26 C113     0.4385     0.4469     5.8787 C.3      1  AR23  0.0000
  27 C12      1.9058     1.5965     4.2286 C.3      1  AR23  0.0000
  28 C13      4.5018     1.8812     0.6916 C.3      1  AR23  0.0000
  29 C14      5.7131     1.0252    -1.3078 C.3      1  AR23  0.0000
  30 C15      3.4987     2.1322    -1.5700 C.3      1  AR23  0.0000
  31 H3      -0.5977     1.8803    -3.0079 H        1  AR23  0.0000
  32 H7      -1.2557     3.3024    -2.2116 H        1  AR23  0.0000
  33 H9       0.0345     2.3989    -1.4268 H        1  AR23  0.0000
  34 H10     -3.9672     0.7643    -1.7810 H        1  AR23  0.0000
  35 H11     -3.5621     2.3481    -2.4567 H        1  AR23  0.0000
  36 H12     -2.9218     0.8789    -3.2055 H        1  AR23  0.0000
  37 H13     -1.4987     2.2308     0.6621 H        1  AR23  0.0000
  38 H14     -2.7040     3.1436    -0.2384 H        1  AR23  0.0000
  39 H15     -3.1525     1.6001     0.4730 H        1  AR23  0.0000
  40 H16     -1.5273     1.1934     4.1373 H        1  AR23  0.0000
  41 H17     -0.5771     2.6114     4.5570 H        1  AR23  0.0000
  42 H18     -0.4991     1.9806     2.9160 H        1  AR23  0.0000
  43 H19      1.2685    -0.1697     6.2421 H        1  AR23  0.0000
  44 H20      0.4068     1.3548     6.4918 H        1  AR23  0.0000
  45 H21     -0.4912    -0.1056     6.0562 H        1  AR23  0.0000
  46 H22      2.0815     1.8866     3.1886 H        1  AR23  0.0000
  47 H23      1.8606     2.5226     4.8145 H        1  AR23  0.0000
  48 H24      2.7729     1.0368     4.5916 H        1  AR23  0.0000
  49 H25      5.1519     1.2976     1.3502 H        1  AR23  0.0000
  50 H26      4.9739     2.8639     0.5726 H        1  AR23  0.0000
  51 H27      3.5448     2.0470     1.1949 H        1  AR23  0.0000
  52 H28      5.6425     0.5669    -2.3008 H        1  AR23  0.0000
  53 H29      6.2165     1.9918    -1.4238 H        1  AR23  0.0000
  54 H30      6.3567     0.3882    -0.6905 H        1  AR23  0.0000
  55 H31      2.4974     2.3091    -1.1667 H        1  AR23  0.0000
  56 H32      3.9845     3.1115    -1.6581 H        1  AR23  0.0000
  57 H33      3.4066     1.7344    -2.5849 H        1  AR23  0.0000
@BOND
   1    1    2 ar
   2    1    6 ar
   3    1    7 1 
   4    2    3 ar
   5    2    8 1 
   6    3    4 ar
   7    3    9 1 
   8    4    5 ar
   9    4   10 1 
  10    5    6 ar
  11    5   11 1 
  12    6   12 1 
  13    7   13 1 
  14    7   14 1 
  15    7   15 1 
  16    9   19 1 
  17    9   20 1 
  18    9   21 1 
  19   11   22 1 
  20   11   23 1 
  21   11   24 1 
  22   14   16 1 
  23   14   17 1 
  24   14   18 1 
  25   16   31 1 
  26   16   32 1 
  27   16   33 1 
  28   17   34 1 
  29   17   35 1 
  30   17   36 1 
  31   18   37 1 
  32   18   38 1 
  33   18   39 1 
  34   21   25 1 
  35   21   26 1 
  36   21   27 1 
  37   24   28 1 
  38   24   29 1 
  39   24   30 1 
  40   25   40 1 
  41   25   41 1 
  42   25   42 1 
  43   26   43 1 
  44   26   44 1 
  45   26   45 1 
  46   27   46 1 
  47   27   47 1 
  48   27   48 1 
  49   28   49 1 
  50   28   50 1 
  51   28   51 1 
  52   29   52 1 
  53   29   53 1 
  54   29   54 1 
  55   30   55 1 
  56   30   56 1 
  57   30   57 1 
@SUBSTRUCTURE
   1  AR23    1
@COMMENT
COMMENT 1,3,5-trineopentyl,2,4,6-tribromobenzene, allsym
@MOLECULE
AR27A
   28    29    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.2894     0.2603     0.3078 C.3      1  AXMC  0.1435
   2 c2       0.0878    -0.4528     1.6576 C.3      1  AXMC  0.0000
   3 C3       1.3733    -0.9140     2.3400 C.3      1  AXMC  0.0000
   4 C4       2.2740    -1.6945     1.3915 C.3      1  AXMC  0.0000
   5 c5       2.5914    -0.9028     0.1295 C.3      1  AXMC  0.0000
   6 C6       1.3259    -0.4414    -0.5891 C.3      1  AXMC  0.0000
   7 C7       0.5123     1.7622     0.4383 C.2      1  AXMC -0.1435
   8 H8      -0.6692     0.1504    -0.2210 H        1  AXMC  0.0000
   9 H9      -0.5227    -1.3479     1.4744 H        1  AXMC  0.0000
  10 H10     -0.4912     0.1739     2.3469 H        1  AXMC  0.0000
  11 H11      1.1174    -1.5472     3.1979 H        1  AXMC  0.0000
  12 H12      1.9169    -0.0565     2.7484 H        1  AXMC  0.0000
  13 H13      1.7841    -2.6369     1.1167 H        1  AXMC  0.0000
  14 H14      3.2059    -1.9595     1.9037 H        1  AXMC  0.0000
  15 H15      3.1827    -1.5282    -0.5500 H        1  AXMC  0.0000
  16 H16      3.2233    -0.0444     0.3776 H        1  AXMC  0.0000
  17 H17      0.8487    -1.3352    -1.0144 H        1  AXMC  0.0000
  18 H18      1.5966     0.1932    -1.4419 H        1  AXMC  0.0000
  19 c20     -0.4514     2.6412    -0.0883 C.2      1  AXMC -0.1500
  20 c21      1.6364     2.3201     1.0606 C.2      1  AXMC -0.1500
  21 c22     -0.2952     4.0263     0.0048 C.2      1  AXMC -0.1500
  22 H3      -1.3407     2.2524    -0.5804 H        1  AXMC  0.1500
  23 H4       2.4125     1.6933     1.4851 H        1  AXMC  0.1500
  24 c23      1.7938     3.7063     1.1544 C.2      1  AXMC -0.1500
  25 H5      -1.0525     4.6865    -0.4092 H        1  AXMC  0.1500
  26 c201     0.8288     4.5592     0.6270 C.2      1  AXMC -0.1500
  27 H21      2.6738     4.1184     1.6414 H        1  AXMC  0.1500
  28 H7       0.9531     5.6359     0.7009 H        1  AXMC  0.1500
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    2    9 1 
   7    2   10 1 
   8    3    4 1 
   9    3   11 1 
  10    3   12 1 
  11    4    5 1 
  12    4   13 1 
  13    4   14 1 
  14    5    6 1 
  15    5   15 1 
  16    5   16 1 
  17    6   17 1 
  18    6   18 1 
  19    7   19 ar
  20    7   20 ar
  21   19   21 ar
  22   19   22 1 
  23   20   23 1 
  24   20   24 ar
  25   21   25 1 
  26   21   26 ar
  27   24   26 ar
  28   24   27 1 
  29   26   28 1 
@SUBSTRUCTURE
   1  AXMC    1
@COMMENT
COMMENT phenyl cyclohexane, axial
@MOLECULE
AR27B
   28    29    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.1509     0.1682     0.2311 C.3      1  AXMC  0.1435
   2 c2      -0.0197    -0.5500     1.5811 C.3      1  AXMC  0.0000
   3 C3       1.3154    -0.6932     2.3100 C.3      1  AXMC  0.0000
   4 C4       2.3602    -1.3866     1.4405 C.3      1  AXMC  0.0000
   5 c5       2.5341    -0.6819     0.0983 C.3      1  AXMC  0.0000
   6 C6       1.2042    -0.5387    -0.6398 C.3      1  AXMC  0.0000
   7 C7      -1.1727     0.3238    -0.4975 C.2      1  AXMC -0.1435
   8 H8       0.5377     1.1742     0.4493 H        1  AXMC  0.0000
   9 H9      -0.4515    -1.5484     1.4361 H        1  AXMC  0.0000
  10 H10     -0.7219     0.0044     2.2161 H        1  AXMC  0.0000
  11 H11      1.1702    -1.2618     3.2355 H        1  AXMC  0.0000
  12 H12      1.6814     0.2996     2.5995 H        1  AXMC  0.0000
  13 H13      2.0593    -2.4276     1.2694 H        1  AXMC  0.0000
  14 H14      3.3196    -1.4143     1.9691 H        1  AXMC  0.0000
  15 H15      3.2414    -1.2427    -0.5232 H        1  AXMC  0.0000
  16 H16      2.9700     0.3115     0.2609 H        1  AXMC  0.0000
  17 H17      0.8553    -1.5363    -0.9353 H        1  AXMC  0.0000
  18 H18      1.3635     0.0236    -1.5683 H        1  AXMC  0.0000
  19 c20     -1.6734     1.6066    -0.7669 C.2      1  AXMC -0.1500
  20 c21     -1.9207    -0.7875    -0.9154 C.2      1  AXMC -0.1500
  21 c22     -2.8881     1.7731    -1.4354 C.2      1  AXMC -0.1500
  22 H3      -1.1197     2.4902    -0.4573 H        1  AXMC  0.1500
  23 H4      -1.5639    -1.7967    -0.7239 H        1  AXMC  0.1500
  24 c23     -3.1353    -0.6199    -1.5838 C.2      1  AXMC -0.1500
  25 H5      -3.2633     2.7729    -1.6371 H        1  AXMC  0.1500
  26 c201    -3.6188     0.6600    -1.8437 C.2      1  AXMC -0.1500
  27 H21     -3.7036    -1.4901    -1.9014 H        1  AXMC  0.1500
  28 H7      -4.5638     0.7898    -2.3638 H        1  AXMC  0.1500
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    2    9 1 
   7    2   10 1 
   8    3    4 1 
   9    3   11 1 
  10    3   12 1 
  11    4    5 1 
  12    4   13 1 
  13    4   14 1 
  14    5    6 1 
  15    5   15 1 
  16    5   16 1 
  17    6   17 1 
  18    6   18 1 
  19    7   19 ar
  20    7   20 ar
  21   19   21 ar
  22   19   22 1 
  23   20   23 1 
  24   20   24 ar
  25   21   25 1 
  26   21   26 ar
  27   24   26 ar
  28   24   27 1 
  29   26   28 1 
@SUBSTRUCTURE
   1  AXMC    1
@COMMENT
COMMENT phenyl cyclohexane, equatorial
@MOLECULE
HL11A
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0252     0.0756     0.0438 C.3      1  HL10  0.2900
   2 C2       0.0265     0.0629     1.5688 C.3      1  HL10  0.0000
   3 C3       1.4092    -0.0095     2.2081 C.3      1  HL10  0.2900
   4 CL1      2.2265    -1.5459     1.8367 CL       1  HL10 -0.2900
   5 H1       0.5400    -0.7914    -0.3786 H        1  HL10  0.0000
   6 Cl2      0.7957     1.5436    -0.6028 CL       1  HL10 -0.2900
   7 H3      -1.0046     0.0662    -0.3262 H        1  HL10  0.0000
   8 H4      -0.4823     0.9628     1.9366 H        1  HL10  0.0000
   9 H5      -0.5736    -0.7893     1.9120 H        1  HL10  0.0000
  10 H6       2.0594     0.8073     1.8835 H        1  HL10  0.0000
  11 H7       1.3177     0.0483     3.2970 H        1  HL10  0.0000
@BOND
   1    1    2 1 
   2    1    5 1 
   3    1    6 1 
   4    1    7 1 
   5    2    3 1 
   6    2    8 1 
   7    2    9 1 
   8    3    4 1 
   9    3   10 1 
  10    3   11 1 
@SUBSTRUCTURE
   1  HL10    1
@COMMENT
COMMENT 1,3-dichloropropane, Cl-C-C-C both gauche(+)
@MOLECULE
HL11B
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0305     0.0782     0.0714 C.3      1  HL10  0.2900
   2 C2       0.0057     0.0389     1.5939 C.3      1  HL10  0.0000
   3 C3       1.4007     0.0034     2.2051 C.3      1  HL10  0.2900
   4 CL1      2.2735    -1.4889     1.7907 CL       1  HL10 -0.2900
   5 H1       0.4371    -0.8425    -0.3553 H        1  HL10  0.0000
   6 Cl2     -1.6226     0.2673    -0.5640 CL       1  HL10 -0.2900
   7 H3       0.6211     0.9241    -0.2929 H        1  HL10  0.0000
   8 H4      -0.5072     0.9321     1.9723 H        1  HL10  0.0000
   9 H5      -0.5739    -0.8267     1.9383 H        1  HL10  0.0000
  10 H6       2.0029     0.8508     1.8632 H        1  HL10  0.0000
  11 H7       1.3352     0.0496     3.2963 H        1  HL10  0.0000
@BOND
   1    1    2 1 
   2    1    5 1 
   3    1    6 1 
   4    1    7 1 
   5    2    3 1 
   6    2    8 1 
   7    2    9 1 
   8    3    4 1 
   9    3   10 1 
  10    3   11 1 
@SUBSTRUCTURE
   1  HL10    1
@COMMENT
COMMENT 1,3-dichloropropane, one Cl-C-C-C gauche, one anti
@MOLECULE
HL11C
   11    10    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0331     0.0846     0.0833 C.3      1  HL10  0.2900
   2 C2      -0.0271     0.0677     1.6035 C.3      1  HL10  0.0000
   3 C3       1.3737    -0.0265     2.1898 C.3      1  HL10  0.2900
   4 CL1      1.3048    -0.0464     3.9662 CL       1  HL10 -0.2900
   5 H1       0.4946    -0.8286    -0.3045 H        1  HL10  0.0000
   6 Cl2     -1.6031     0.1947    -0.6031 CL       1  HL10 -0.2900
   7 H3       0.6038     0.9445    -0.2804 H        1  HL10  0.0000
   8 H4      -0.5210     0.9780     1.9659 H        1  HL10  0.0000
   9 H5      -0.6296    -0.7847     1.9419 H        1  HL10  0.0000
  10 H6       1.9859     0.8299     1.8914 H        1  HL10  0.0000
  11 H7       1.8767    -0.9432     1.8673 H        1  HL10  0.0000
@BOND
   1    1    2 1 
   2    1    5 1 
   3    1    6 1 
   4    1    7 1 
   5    2    3 1 
   6    2    8 1 
   7    2    9 1 
   8    3    4 1 
   9    3   10 1 
  10    3   11 1 
@SUBSTRUCTURE
   1  HL10    1
@COMMENT
COMMENT 1,3-dichloropropane, both Cl-C-C-C anti
@MOLECULE
HL12A
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0078    -0.0115     0.0052 C.3      1  CYHE  0.0000
   2 C2      -0.0121    -0.0110     1.5325 C.3      1  CYHE  0.0000
   3 C3       1.4017    -0.0442     2.1003 C.3      1  CYHE  0.3400
   4 C4       2.2267    -1.1929     1.5328 C.3      1  CYHE  0.0000
   5 C5       2.2241    -1.1897     0.0054 C.3      1  CYHE  0.0000
   6 C6       0.8047    -1.1756    -0.5549 C.3      1  CYHE  0.0000
   7 H7       0.4120     0.9343    -0.3592 H        1  CYHE  0.0000
   8 H8      -1.0373    -0.0672    -0.3661 H        1  CYHE  0.0000
   9 H9      -0.5742    -0.8797     1.8957 H        1  CYHE  0.0000
  10 H10     -0.5288     0.8886     1.8854 H        1  CYHE  0.0000
  11 H11      1.3696    -0.1047     3.1928 H        1  CYHE  0.0000
  12 F12      2.0206     1.1281     1.7817 F        1  CYHE -0.3400
  13 H13      1.8263    -2.1470     1.8959 H        1  CYHE  0.0000
  14 H14      3.2608    -1.1121     1.8858 H        1  CYHE  0.0000
  15 H15      2.7588    -2.0713    -0.3657 H        1  CYHE  0.0000
  16 H16      2.7682    -0.3097    -0.3590 H        1  CYHE  0.0000
  17 H17      0.3056    -2.1209    -0.3089 H        1  CYHE  0.0000
  18 H18      0.8405    -1.1079    -1.6481 H        1  CYHE  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    2    9 1 
   7    2   10 1 
   8    3    4 1 
   9    3   11 1 
  10    3   12 1 
  11    4    5 1 
  12    4   13 1 
  13    4   14 1 
  14    5    6 1 
  15    5   15 1 
  16    5   16 1 
  17    6   17 1 
  18    6   18 1 
@SUBSTRUCTURE
   1  CYHE    1
@COMMENT
COMMENT Fluorocyclohexane, axial
@MOLECULE
HL12B
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0086    -0.0074    -0.0154 C.3      1  CYHE  0.0000
   2 C2       0.0062     0.0141     1.5094 C.3      1  CYHE  0.0000
   3 C3       1.4282     0.0061     2.0547 C.3      1  CYHE  0.3400
   4 C4       2.2371    -1.1637     1.5097 C.3      1  CYHE  0.0000
   5 C5       2.2279    -1.1881    -0.0151 C.3      1  CYHE  0.0000
   6 C6       0.8044    -1.1761    -0.5683 C.3      1  CYHE  0.0000
   7 H7       0.4027     0.9351    -0.3973 H        1  CYHE  0.0000
   8 H8      -1.0418    -0.0740    -0.3741 H        1  CYHE  0.0000
   9 H9      -0.5396    -0.8533     1.9013 H        1  CYHE  0.0000
  10 H10     -0.5250     0.8982     1.8802 H        1  CYHE  0.0000
  11 F11      1.3741    -0.0962     3.4104 F        1  CYHE -0.3400
  12 H12      1.9277     0.9522     1.8178 H        1  CYHE  0.0000
  13 H13      1.8286    -2.1035     1.9016 H        1  CYHE  0.0000
  14 H14      3.2666    -1.1035     1.8806 H        1  CYHE  0.0000
  15 H15      2.7558    -2.0789    -0.3737 H        1  CYHE  0.0000
  16 H16      2.7742    -0.3169    -0.3970 H        1  CYHE  0.0000
  17 H17      0.3065    -2.1191    -0.3105 H        1  CYHE  0.0000
  18 H18      0.8343    -1.1196    -1.6623 H        1  CYHE  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    2    9 1 
   7    2   10 1 
   8    3    4 1 
   9    3   11 1 
  10    3   12 1 
  11    4    5 1 
  12    4   13 1 
  13    4   14 1 
  14    5    6 1 
  15    5   15 1 
  16    5   16 1 
  17    6   17 1 
  18    6   18 1 
@SUBSTRUCTURE
   1  CYHE    1
@COMMENT
COMMENT Fluorocyclohexane, equatorial
@MOLECULE
HL13A
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0173    -0.0244    -0.0035 C.3      1  CYHE  0.0000
   2 C2      -0.0160    -0.0193     1.5253 C.3      1  CYHE  0.0000
   3 C3       1.3926    -0.0613     2.1234 C.3      1  CYHE  0.2900
   4 C4       2.2220    -1.2008     1.5256 C.3      1  CYHE  0.0000
   5 C5       2.2188    -1.2049    -0.0033 C.3      1  CYHE  0.0000
   6 C6       0.7993    -1.1857    -0.5631 C.3      1  CYHE  0.0000
   7 H7       0.3847     0.9226    -0.3826 H        1  CYHE  0.0000
   8 H8      -1.0490    -0.0947    -0.3670 H        1  CYHE  0.0000
   9 H9      -0.5705    -0.8995     1.8761 H        1  CYHE  0.0000
  10 H10     -0.5642     0.8568     1.8920 H        1  CYHE  0.0000
  11 H11      1.3232    -0.1927     3.2082 H        1  CYHE  0.0000
  12 Cl12     2.2216     1.5090     1.8758 CL       1  CYHE -0.2900
  13 H13      1.8079    -2.1551     1.8764 H        1  CYHE  0.0000
  14 H14      3.2546    -1.1592     1.8923 H        1  CYHE  0.0000
  15 H15      2.7427    -2.0964    -0.3666 H        1  CYHE  0.0000
  16 H16      2.7740    -0.3388    -0.3824 H        1  CYHE  0.0000
  17 H17      0.3000    -2.1314    -0.3186 H        1  CYHE  0.0000
  18 H18      0.8349    -1.1184    -1.6563 H        1  CYHE  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    2    9 1 
   7    2   10 1 
   8    3    4 1 
   9    3   11 1 
  10    3   12 1 
  11    4    5 1 
  12    4   13 1 
  13    4   14 1 
  14    5    6 1 
  15    5   15 1 
  16    5   16 1 
  17    6   17 1 
  18    6   18 1 
@SUBSTRUCTURE
   1  CYHE    1
@COMMENT
COMMENT Chlorocyclohexane, axial
@MOLECULE
HL13B
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0088    -0.0119    -0.0341 C.3      1  CYHE  0.0000
   2 C2       0.0029     0.0137     1.4933 C.3      1  CYHE  0.0000
   3 C3       1.4324     0.0131     2.0355 C.3      1  CYHE  0.2900
   4 C4       2.2394    -1.1670     1.4935 C.3      1  CYHE  0.0000
   5 C5       2.2252    -1.1913    -0.0339 C.3      1  CYHE  0.0000
   6 C6       0.8013    -1.1830    -0.5838 C.3      1  CYHE  0.0000
   7 H7       0.4043     0.9293    -0.4175 H        1  CYHE  0.0000
   8 H8      -1.0419    -0.0772    -0.3937 H        1  CYHE  0.0000
   9 H9      -0.5453    -0.8600     1.8692 H        1  CYHE  0.0000
  10 H10     -0.5351     0.9027     1.8439 H        1  CYHE  0.0000
  11 Cl11     1.4046    -0.0392     3.8209 CL       1  CYHE -0.2900
  12 H12      1.9277     0.9513     1.7604 H        1  CYHE  0.0000
  13 H13      1.8270    -2.1124     1.8694 H        1  CYHE  0.0000
  14 H14      3.2768    -1.1098     1.8442 H        1  CYHE  0.0000
  15 H15      2.7540    -2.0812    -0.3933 H        1  CYHE  0.0000
  16 H16      2.7693    -0.3193    -0.4173 H        1  CYHE  0.0000
  17 H17      0.3040    -2.1248    -0.3210 H        1  CYHE  0.0000
  18 H18      0.8289    -1.1308    -1.6780 H        1  CYHE  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    2    9 1 
   7    2   10 1 
   8    3    4 1 
   9    3   11 1 
  10    3   12 1 
  11    4    5 1 
  12    4   13 1 
  13    4   14 1 
  14    5    6 1 
  15    5   15 1 
  16    5   16 1 
  17    6   17 1 
  18    6   18 1 
@SUBSTRUCTURE
   1  CYHE    1
@COMMENT
COMMENT Chlorocyclohexane, equatorial
@MOLECULE
HL14A
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0173    -0.0311    -0.0107 C.3      1  CYHE  0.0000
   2 C2      -0.0229    -0.0125     1.5180 C.3      1  CYHE  0.0000
   3 C3       1.3723    -0.0998     2.1318 C.3      1  CYHE  0.2300
   4 C4       2.2315    -1.2026     1.5183 C.3      1  CYHE  0.0000
   5 C5       2.2132    -1.2087    -0.0104 C.3      1  CYHE  0.0000
   6 C6       0.7906    -1.2023    -0.5589 C.3      1  CYHE  0.0000
   7 H7       0.3938     0.9094    -0.3959 H        1  CYHE  0.0000
   8 H8      -1.0483    -0.0947    -0.3774 H        1  CYHE  0.0000
   9 H9      -0.6059    -0.8749     1.8670 H        1  CYHE  0.0000
  10 H10     -0.5527     0.8807     1.8703 H        1  CYHE  0.0000
  11 H11      1.2925    -0.2508     3.2138 H        1  CYHE  0.0000
  12 Br12     2.2851     1.6292     1.9699 BR       1  CYHE -0.2300
  13 H13      1.8482    -2.1705     1.8672 H        1  CYHE  0.0000
  14 H14      3.2678    -1.1363     1.8707 H        1  CYHE  0.0000
  15 H15      2.7423    -2.0959    -0.3770 H        1  CYHE  0.0000
  16 H16      2.7580    -0.3387    -0.3956 H        1  CYHE  0.0000
  17 H17      0.2933    -2.1441    -0.2962 H        1  CYHE  0.0000
  18 H18      0.8179    -1.1507    -1.6531 H        1  CYHE  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    2    9 1 
   7    2   10 1 
   8    3    4 1 
   9    3   11 1 
  10    3   12 1 
  11    4    5 1 
  12    4   13 1 
  13    4   14 1 
  14    5    6 1 
  15    5   15 1 
  16    5   16 1 
  17    6   17 1 
  18    6   18 1 
@SUBSTRUCTURE
   1  CYHE    1
@COMMENT
COMMENT Bromocyclohexane, axial
@MOLECULE
HL14B
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0111    -0.0138    -0.0451 C.3      1  CYHE  0.0000
   2 C2       0.0052     0.0205     1.4818 C.3      1  CYHE  0.0000
   3 C3       1.4344     0.0178     2.0151 C.3      1  CYHE  0.2300
   4 C4       2.2429    -1.1609     1.4821 C.3      1  CYHE  0.0000
   5 C5       2.2240    -1.1937    -0.0449 C.3      1  CYHE  0.0000
   6 C6       0.7980    -1.1882    -0.5904 C.3      1  CYHE  0.0000
   7 H7       0.4010     0.9252    -0.4350 H        1  CYHE  0.0000
   8 H8      -1.0451    -0.0812    -0.4016 H        1  CYHE  0.0000
   9 H9      -0.5476    -0.8475     1.8649 H        1  CYHE  0.0000
  10 H10     -0.5312     0.9109     1.8316 H        1  CYHE  0.0000
  11 Br11     1.3946    -0.0572     3.9679 BR       1  CYHE -0.2300
  12 H12      1.9330     0.9623     1.7701 H        1  CYHE  0.0000
  13 H13      1.8379    -2.1069     1.8651 H        1  CYHE  0.0000
  14 H14      3.2807    -1.1015     1.8320 H        1  CYHE  0.0000
  15 H15      2.7517    -2.0856    -0.4012 H        1  CYHE  0.0000
  16 H16      2.7669    -0.3239    -0.4348 H        1  CYHE  0.0000
  17 H17      0.3016    -2.1285    -0.3207 H        1  CYHE  0.0000
  18 H18      0.8224    -1.1422    -1.6850 H        1  CYHE  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    2    9 1 
   7    2   10 1 
   8    3    4 1 
   9    3   11 1 
  10    3   12 1 
  11    4    5 1 
  12    4   13 1 
  13    4   14 1 
  14    5    6 1 
  15    5   15 1 
  16    5   16 1 
  17    6   17 1 
  18    6   18 1 
@SUBSTRUCTURE
   1  CYHE    1
@COMMENT
COMMENT Bromocyclohexane, equatorial
@MOLECULE
HL15A
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0049    -0.0066    -0.0171 C.3      1  CYHE  0.0000
   2 C2       0.0106     0.0217     1.5098 C.3      1  CYHE  0.0000
   3 C3       1.4333     0.0171     2.0584 C.3      1  CYHE  0.3400
   4 C4       2.2654    -1.1283     1.4956 C.3      1  CYHE  0.3400
   5 C5       2.2365    -1.1690    -0.0284 C.3      1  CYHE  0.0000
   6 C6       0.8068    -1.1768    -0.5652 C.3      1  CYHE  0.0000
   7 H7       0.4042     0.9345    -0.4048 H        1  CYHE  0.0000
   8 H8      -1.0389    -0.0757    -0.3735 H        1  CYHE  0.0000
   9 H9      -0.5358    -0.8471     1.8958 H        1  CYHE  0.0000
  10 H10     -0.5126     0.9210     1.8536 H        1  CYHE  0.0000
  11 F11      2.0276     1.1986     1.7239 F        1  CYHE -0.3400
  12 H12      1.4036    -0.0396     3.1513 H        1  CYHE  0.0000
  13 H13      3.3015    -1.0465     1.8397 H        1  CYHE  0.0000
  14 F14      1.7672    -2.3073     1.9674 F        1  CYHE -0.3400
  15 H15      2.7532    -2.0685    -0.3814 H        1  CYHE  0.0000
  16 H16      2.7719    -0.3005    -0.4302 H        1  CYHE  0.0000
  17 H17      0.3181    -2.1199    -0.2911 H        1  CYHE  0.0000
  18 H18      0.8244    -1.1329    -1.6600 H        1  CYHE  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    2    9 1 
   7    2   10 1 
   8    3    4 1 
   9    3   11 1 
  10    3   12 1 
  11    4    5 1 
  12    4   13 1 
  13    4   14 1 
  14    5    6 1 
  15    5   15 1 
  16    5   16 1 
  17    6   17 1 
  18    6   18 1 
@SUBSTRUCTURE
   1  CYHE    1
@COMMENT
COMMENT 1,2-difluorocyclohexane, diaxial
@MOLECULE
HL15B
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0126     0.0023    -0.0267 C.3      1  CYHE  0.0000
   2 C2      -0.0075     0.0217     1.4976 C.3      1  CYHE  0.0000
   3 C3       1.4073    -0.0065     2.0620 C.3      1  CYHE  0.3400
   4 C4       2.2202    -1.1704     1.5050 C.3      1  CYHE  0.3400
   5 C5       2.2033    -1.1995    -0.0182 C.3      1  CYHE  0.0000
   6 C6       0.7832    -1.1810    -0.5720 C.3      1  CYHE  0.0000
   7 H7       0.4172     0.9377    -0.4056 H        1  CYHE  0.0000
   8 H8      -1.0445    -0.0471    -0.3922 H        1  CYHE  0.0000
   9 H9      -0.5687    -0.8390     1.8827 H        1  CYHE  0.0000
  10 H10     -0.5313     0.9114     1.8654 H        1  CYHE  0.0000
  11 F11      1.3145    -0.1341     3.4169 F        1  CYHE -0.3400
  12 H12      1.9222     0.9402     1.8657 H        1  CYHE  0.0000
  13 H13      1.8519    -2.1171     1.9151 H        1  CYHE  0.0000
  14 F14      3.5176    -1.0422     1.9064 F        1  CYHE -0.3400
  15 H15      2.7355    -2.0892    -0.3738 H        1  CYHE  0.0000
  16 H16      2.7644    -0.3387    -0.4034 H        1  CYHE  0.0000
  17 H17      0.2753    -2.1164    -0.3070 H        1  CYHE  0.0000
  18 H18      0.8139    -1.1321    -1.6663 H        1  CYHE  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    2    9 1 
   7    2   10 1 
   8    3    4 1 
   9    3   11 1 
  10    3   12 1 
  11    4    5 1 
  12    4   13 1 
  13    4   14 1 
  14    5    6 1 
  15    5   15 1 
  16    5   16 1 
  17    6   17 1 
  18    6   18 1 
@SUBSTRUCTURE
   1  CYHE    1
@COMMENT
COMMENT 1,2-difluorocyclohexane, diequatorial
@MOLECULE
HL16B
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0223    -0.0129    -0.0314 C.3      1  CYHE  0.0000
   2 C2       0.0031     0.0272     1.4967 C.3      1  CYHE  0.0000
   3 C3       1.4243     0.0117     2.0732 C.3      1  CYHE  0.2900
   4 C4       2.2837    -1.1215     1.4915 C.3      1  CYHE  0.2900
   5 C5       2.2268    -1.1756    -0.0402 C.3      1  CYHE  0.0000
   6 C6       0.7985    -1.1735    -0.5856 C.3      1  CYHE  0.0000
   7 H7       0.3609     0.9309    -0.4370 H        1  CYHE  0.0000
   8 H8      -1.0589    -0.1015    -0.3764 H        1  CYHE  0.0000
   9 H9      -0.5500    -0.8400     1.8786 H        1  CYHE  0.0000
  10 H10     -0.5420     0.9118     1.8482 H        1  CYHE  0.0000
  11 Cl11     2.2168     1.5992     1.7624 CL       1  CYHE -0.2900
  12 H12      1.3726    -0.0716     3.1643 H        1  CYHE  0.0000
  13 H13      3.3254    -1.0123     1.8125 H        1  CYHE  0.0000
  14 Cl14     1.7486    -2.7023     2.1695 CL       1  CYHE -0.2900
  15 H15      2.7583    -2.0605    -0.4111 H        1  CYHE  0.0000
  16 H16      2.7594    -0.3089    -0.4514 H        1  CYHE  0.0000
  17 H17      0.3029    -2.1202    -0.3404 H        1  CYHE  0.0000
  18 H18      0.8263    -1.1113    -1.6796 H        1  CYHE  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    2    9 1 
   7    2   10 1 
   8    3    4 1 
   9    3   11 1 
  10    3   12 1 
  11    4    5 1 
  12    4   13 1 
  13    4   14 1 
  14    5    6 1 
  15    5   15 1 
  16    5   16 1 
  17    6   17 1 
  18    6   18 1 
@SUBSTRUCTURE
   1  CYHE    1
@COMMENT
COMMENT 1,2-dichlorocyclohexane, diaxial
@MOLECULE
HL16A
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0254     0.0049    -0.0538 C.3      1  CYHE  0.0000
   2 C2      -0.0278     0.0224     1.4720 C.3      1  CYHE  0.0000
   3 C3       1.3943     0.0015     2.0420 C.3      1  CYHE  0.2900
   4 C4       2.2059    -1.1803     1.4852 C.3      1  CYHE  0.2900
   5 C5       2.1867    -1.2008    -0.0468 C.3      1  CYHE  0.0000
   6 C6       0.7626    -1.1828    -0.5944 C.3      1  CYHE  0.0000
   7 H7       0.4115     0.9380    -0.4303 H        1  CYHE  0.0000
   8 H8      -1.0561    -0.0378    -0.4233 H        1  CYHE  0.0000
   9 H9      -0.5927    -0.8461     1.8355 H        1  CYHE  0.0000
  10 H10     -0.5606     0.9159     1.8198 H        1  CYHE  0.0000
  11 Cl11     1.2842    -0.0635     3.8322 CL       1  CYHE -0.2900
  12 H12      1.8922     0.9473     1.7972 H        1  CYHE  0.0000
  13 H13      1.7979    -2.1262     1.8611 H        1  CYHE  0.0000
  14 Cl14     3.9155    -1.1159     2.0278 CL       1  CYHE -0.2900
  15 H15      2.7030    -2.0943    -0.4186 H        1  CYHE  0.0000
  16 H16      2.7296    -0.3323    -0.4424 H        1  CYHE  0.0000
  17 H17      0.2538    -2.1159    -0.3229 H        1  CYHE  0.0000
  18 H18      0.7894    -1.1398    -1.6890 H        1  CYHE  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    2    9 1 
   7    2   10 1 
   8    3    4 1 
   9    3   11 1 
  10    3   12 1 
  11    4    5 1 
  12    4   13 1 
  13    4   14 1 
  14    5    6 1 
  15    5   15 1 
  16    5   16 1 
  17    6   17 1 
  18    6   18 1 
@SUBSTRUCTURE
   1  CYHE    1
@COMMENT
COMMENT 1,2-dichlorocyclohexane, diequatorial
@MOLECULE
HL17B
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0161    -0.0037    -0.0457 C.3      1  CYHE  0.0000
   2 C2      -0.0071     0.0385     1.4813 C.3      1  CYHE  0.0000
   3 C3       1.3972    -0.0221     2.0846 C.3      1  CYHE  0.2300
   4 C4       2.3036    -1.0869     1.4689 C.3      1  CYHE  0.2300
   5 C5       2.2159    -1.1875    -0.0549 C.3      1  CYHE  0.0000
   6 C6       0.7828    -1.1840    -0.5839 C.3      1  CYHE  0.0000
   7 H7       0.3919     0.9298    -0.4505 H        1  CYHE  0.0000
   8 H8      -1.0508    -0.0710    -0.4012 H        1  CYHE  0.0000
   9 H9      -0.5853    -0.8181     1.8507 H        1  CYHE  0.0000
  10 H10     -0.5410     0.9338     1.8223 H        1  CYHE  0.0000
  11 Br11     2.2589     1.7414     1.8835 BR       1  CYHE -0.2300
  12 H12      1.3252    -0.1380     3.1720 H        1  CYHE  0.0000
  13 H13      3.3483    -0.9449     1.7681 H        1  CYHE  0.0000
  14 Br14     1.8522    -2.8394     2.2548 BR       1  CYHE -0.2300
  15 H15      2.7341    -2.0833    -0.4183 H        1  CYHE  0.0000
  16 H16      2.7450    -0.3322    -0.4944 H        1  CYHE  0.0000
  17 H17      0.2797    -2.1200    -0.3145 H        1  CYHE  0.0000
  18 H18      0.7999    -1.1439    -1.6792 H        1  CYHE  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    2    9 1 
   7    2   10 1 
   8    3    4 1 
   9    3   11 1 
  10    3   12 1 
  11    4    5 1 
  12    4   13 1 
  13    4   14 1 
  14    5    6 1 
  15    5   15 1 
  16    5   16 1 
  17    6   17 1 
  18    6   18 1 
@SUBSTRUCTURE
   1  CYHE    1
@COMMENT
COMMENT 1,2-dibromocyclohexane, diaxial
@MOLECULE
HL17A
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0234     0.0154    -0.0747 C.3      1  CYHE  0.0000
   2 C2      -0.0318     0.0411     1.4499 C.3      1  CYHE  0.0000
   3 C3       1.3848    -0.0047     2.0291 C.3      1  CYHE  0.2300
   4 C4       2.1976    -1.1739     1.4715 C.3      1  CYHE  0.2300
   5 C5       2.1674    -1.2195    -0.0587 C.3      1  CYHE  0.0000
   6 C6       0.7420    -1.1935    -0.5999 C.3      1  CYHE  0.0000
   7 H7       0.4341     0.9366    -0.4557 H        1  CYHE  0.0000
   8 H8      -1.0532    -0.0095    -0.4485 H        1  CYHE  0.0000
   9 H9      -0.6195    -0.8130     1.8124 H        1  CYHE  0.0000
  10 H10     -0.5521     0.9435     1.7941 H        1  CYHE  0.0000
  11 Br11     1.2053    -0.1566     3.9843 BR       1  CYHE -0.2300
  12 H12      1.8899     0.9533     1.8600 H        1  CYHE  0.0000
  13 H13      1.8579    -2.1319     1.8816 H        1  CYHE  0.0000
  14 Br14     4.0863    -1.0224     2.0081 BR       1  CYHE -0.2300
  15 H15      2.6758    -2.1219    -0.4203 H        1  CYHE  0.0000
  16 H16      2.7173    -0.3653    -0.4763 H        1  CYHE  0.0000
  17 H17      0.2218    -2.1147    -0.3104 H        1  CYHE  0.0000
  18 H18      0.7642    -1.1685    -1.6952 H        1  CYHE  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    2    9 1 
   7    2   10 1 
   8    3    4 1 
   9    3   11 1 
  10    3   12 1 
  11    4    5 1 
  12    4   13 1 
  13    4   14 1 
  14    5    6 1 
  15    5   15 1 
  16    5   16 1 
  17    6   17 1 
  18    6   18 1 
@SUBSTRUCTURE
   1  CYHE    1
@COMMENT
COMMENT 1,2-dibromocyclohexane, diequatorial
@MOLECULE
HL18B
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0011     0.0127    -0.0004 C.3      1  CYHE  0.0000
   2 C2      -0.0104    -0.0088     1.5281 C.3      1  CYHE  0.0000
   3 C3       1.4018    -0.0445     2.0981 C.3      1  CYHE  0.3400
   4 C4       2.2280    -1.1905     1.5283 C.3      1  CYHE  0.0000
   5 C5       2.2395    -1.1690    -0.0001 C.3      1  CYHE  0.0000
   6 C6       0.8273    -1.1333    -0.5701 C.3      1  CYHE  0.3400
   7 H7       0.4070     0.9690    -0.3511 H        1  CYHE  0.0000
   8 H8      -1.0302    -0.0614    -0.3630 H        1  CYHE  0.0000
   9 H9      -0.5712    -0.8834     1.8788 H        1  CYHE  0.0000
  10 H10     -0.5310     0.8847     1.8905 H        1  CYHE  0.0000
  11 H11      1.3708    -0.1031     3.1906 H        1  CYHE  0.0000
  12 F12      2.0202     1.1269     1.7727 F        1  CYHE -0.3400
  13 H13      1.8220    -2.1468     1.8791 H        1  CYHE  0.0000
  14 H14      3.2593    -1.1164     1.8909 H        1  CYHE  0.0000
  15 H15      2.7601    -2.0624    -0.3626 H        1  CYHE  0.0000
  16 H16      2.8003    -0.2944    -0.3508 H        1  CYHE  0.0000
  17 F17      0.2089    -2.3046    -0.2447 F        1  CYHE -0.3400
  18 H18      0.8583    -1.0747    -1.6626 H        1  CYHE  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    2    9 1 
   7    2   10 1 
   8    3    4 1 
   9    3   11 1 
  10    3   12 1 
  11    4    5 1 
  12    4   13 1 
  13    4   14 1 
  14    5    6 1 
  15    5   15 1 
  16    5   16 1 
  17    6   17 1 
  18    6   18 1 
@SUBSTRUCTURE
   1  CYHE    1
@COMMENT
COMMENT 1,4-difluorocyclohexane, diaxial
@MOLECULE
HL18A
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0112    -0.0165     0.0023 C.3      1  CYHE  0.0000
   2 C2       0.0068     0.0179     1.5254 C.3      1  CYHE  0.0000
   3 C3       1.4311     0.0111     2.0680 C.3      1  CYHE  0.3400
   4 C4       2.2403    -1.1612     1.5257 C.3      1  CYHE  0.0000
   5 C5       2.2223    -1.1957     0.0025 C.3      1  CYHE  0.0000
   6 C6       0.7979    -1.1889    -0.5401 C.3      1  CYHE  0.3400
   7 H7       0.3933     0.9215    -0.3981 H        1  CYHE  0.0000
   8 H8      -1.0425    -0.0813    -0.3628 H        1  CYHE  0.0000
   9 H9      -0.5396    -0.8452     1.9258 H        1  CYHE  0.0000
  10 H10     -0.5215     0.9061     1.8903 H        1  CYHE  0.0000
  11 F11      1.3777    -0.0899     3.4232 F        1  CYHE -0.3400
  12 H12      1.9303     0.9566     1.8283 H        1  CYHE  0.0000
  13 H13      1.8358    -2.0993     1.9260 H        1  CYHE  0.0000
  14 H14      3.2716    -1.0964     1.8907 H        1  CYHE  0.0000
  15 H15      2.7506    -2.0838    -0.3623 H        1  CYHE  0.0000
  16 H16      2.7687    -0.3326    -0.3978 H        1  CYHE  0.0000
  17 H17      0.2987    -2.1344    -0.3003 H        1  CYHE  0.0000
  18 F18      0.8514    -1.0878    -1.8952 F        1  CYHE -0.3400
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    2    9 1 
   7    2   10 1 
   8    3    4 1 
   9    3   11 1 
  10    3   12 1 
  11    4    5 1 
  12    4   13 1 
  13    4   14 1 
  14    5    6 1 
  15    5   15 1 
  16    5   16 1 
  17    6   17 1 
  18    6   18 1 
@SUBSTRUCTURE
   1  CYHE    1
@COMMENT
COMMENT 1,4-difluorocyclohexane, diequatorial
@MOLECULE
HL19B
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0041     0.0055    -0.0022 C.3      1  CYHE  0.0000
   2 C2      -0.0075    -0.0008     1.5299 C.3      1  CYHE  0.0000
   3 C3       1.3992    -0.0500     2.1314 C.3      1  CYHE  0.2900
   4 C4       2.2334    -1.1839     1.5301 C.3      1  CYHE  0.0000
   5 C5       2.2369    -1.1776    -0.0020 C.3      1  CYHE  0.0000
   6 C6       0.8302    -1.1284    -0.6035 C.3      1  CYHE  0.2900
   7 H7       0.3968     0.9631    -0.3570 H        1  CYHE  0.0000
   8 H8      -1.0367    -0.0440    -0.3689 H        1  CYHE  0.0000
   9 H9      -0.5722    -0.8719     1.8846 H        1  CYHE  0.0000
  10 H10     -0.5492     0.8798     1.8965 H        1  CYHE  0.0000
  11 H11      1.3285    -0.1837     3.2158 H        1  CYHE  0.0000
  12 Cl12     2.2288     1.5214     1.8865 CL       1  CYHE -0.2900
  13 H13      1.8326    -2.1415     1.8849 H        1  CYHE  0.0000
  14 H14      3.2660    -1.1344     1.8969 H        1  CYHE  0.0000
  15 H15      2.7786    -2.0582    -0.3685 H        1  CYHE  0.0000
  16 H16      2.8016    -0.3065    -0.3567 H        1  CYHE  0.0000
  17 Cl17     0.0005    -2.6998    -0.3585 CL       1  CYHE -0.2900
  18 H18      0.9009    -0.9947    -1.6879 H        1  CYHE  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    2    9 1 
   7    2   10 1 
   8    3    4 1 
   9    3   11 1 
  10    3   12 1 
  11    4    5 1 
  12    4   13 1 
  13    4   14 1 
  14    5    6 1 
  15    5   15 1 
  16    5   16 1 
  17    6   17 1 
  18    6   18 1 
@SUBSTRUCTURE
   1  CYHE    1
@COMMENT
COMMENT 1,4-dichlorocyclohexane, diaxial
@MOLECULE
HL19A
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0125    -0.0162    -0.0004 C.3      1  CYHE  0.0000
   2 C2       0.0055     0.0184     1.5281 C.3      1  CYHE  0.0000
   3 C3       1.4369     0.0215     2.0666 C.3      1  CYHE  0.2900
   4 C4       2.2419    -1.1622     1.5283 C.3      1  CYHE  0.0000
   5 C5       2.2238    -1.1968    -0.0001 C.3      1  CYHE  0.0000
   6 C6       0.7924    -1.1999    -0.5386 C.3      1  CYHE  0.2900
   7 H7       0.3983     0.9271    -0.3833 H        1  CYHE  0.0000
   8 H8      -1.0511    -0.0756    -0.3476 H        1  CYHE  0.0000
   9 H9      -0.5417    -0.8528     1.9110 H        1  CYHE  0.0000
  10 H10     -0.5312     0.9096     1.8751 H        1  CYHE  0.0000
  11 Cl11     1.4121    -0.0252     3.8508 CL       1  CYHE -0.2900
  12 H12      1.9315     0.9583     1.7855 H        1  CYHE  0.0000
  13 H13      1.8311    -2.1056     1.9113 H        1  CYHE  0.0000
  14 H14      3.2805    -1.1028     1.8756 H        1  CYHE  0.0000
  15 H15      2.7606    -2.0880    -0.3472 H        1  CYHE  0.0000
  16 H16      2.7711    -0.3256    -0.3831 H        1  CYHE  0.0000
  17 H17      0.2978    -2.1367    -0.2576 H        1  CYHE  0.0000
  18 Cl18     0.8172    -1.1532    -2.3229 CL       1  CYHE -0.2900
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    2    9 1 
   7    2   10 1 
   8    3    4 1 
   9    3   11 1 
  10    3   12 1 
  11    4    5 1 
  12    4   13 1 
  13    4   14 1 
  14    5    6 1 
  15    5   15 1 
  16    5   16 1 
  17    6   17 1 
  18    6   18 1 
@SUBSTRUCTURE
   1  CYHE    1
@COMMENT
COMMENT 1,4-dichlorocyclohexane, diequatorual
@MOLECULE
HL20B
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0136     0.0013    -0.0020 C.3      1  CYHE  0.0000
   2 C2      -0.0095     0.0095     1.5297 C.3      1  CYHE  0.0000
   3 C3       1.3867    -0.0736     2.1382 C.3      1  CYHE  0.2300
   4 C4       2.2430    -1.1797     1.5300 C.3      1  CYHE  0.0000
   5 C5       2.2388    -1.1879    -0.0018 C.3      1  CYHE  0.0000
   6 C6       0.8426    -1.1048    -0.6103 C.3      1  CYHE  0.2300
   7 H7       0.3646     0.9669    -0.3601 H        1  CYHE  0.0000
   8 H8      -1.0489    -0.0669    -0.3583 H        1  CYHE  0.0000
   9 H9      -0.5935    -0.8475     1.8878 H        1  CYHE  0.0000
  10 H10     -0.5372     0.9028     1.8858 H        1  CYHE  0.0000
  11 H11      1.3116    -0.2157     3.2217 H        1  CYHE  0.0000
  12 Br12     2.2988     1.6539     1.9566 BR       1  CYHE -0.2300
  13 H13      1.8647    -2.1454     1.8880 H        1  CYHE  0.0000
  14 H14      3.2783    -1.1115     1.8862 H        1  CYHE  0.0000
  15 H15      2.7666    -2.0812    -0.3578 H        1  CYHE  0.0000
  16 H16      2.8229    -0.3309    -0.3598 H        1  CYHE  0.0000
  17 Br17    -0.0694    -2.8323    -0.4287 BR       1  CYHE -0.2300
  18 H18      0.9178    -0.9627    -1.6938 H        1  CYHE  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    2    9 1 
   7    2   10 1 
   8    3    4 1 
   9    3   11 1 
  10    3   12 1 
  11    4    5 1 
  12    4   13 1 
  13    4   14 1 
  14    5    6 1 
  15    5   15 1 
  16    5   16 1 
  17    6   17 1 
  18    6   18 1 
@SUBSTRUCTURE
   1  CYHE    1
@COMMENT
COMMENT 1,4-dibromocyclohexane, diaxial
@MOLECULE
HL20A
   18    18    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0177    -0.0228     0.0001 C.3      1  CYHE  0.0000
   2 C2       0.0081     0.0264     1.5276 C.3      1  CYHE  0.0000
   3 C3       1.4409     0.0289     2.0536 C.3      1  CYHE  0.2300
   4 C4       2.2470    -1.1556     1.5279 C.3      1  CYHE  0.0000
   5 C5       2.2212    -1.2048     0.0003 C.3      1  CYHE  0.0000
   6 C6       0.7885    -1.2073    -0.5256 C.3      1  CYHE  0.2300
   7 H7       0.3850     0.9194    -0.3945 H        1  CYHE  0.0000
   8 H8      -1.0571    -0.0859    -0.3443 H        1  CYHE  0.0000
   9 H9      -0.5428    -0.8376     1.9221 H        1  CYHE  0.0000
  10 H10     -0.5261     0.9204     1.8718 H        1  CYHE  0.0000
  11 Br11     1.4095    -0.0301     4.0063 BR       1  CYHE -0.2300
  12 H12      1.9382     0.9709     1.7971 H        1  CYHE  0.0000
  13 H13      1.8443    -2.0979     1.9224 H        1  CYHE  0.0000
  14 H14      3.2865    -1.0925     1.8722 H        1  CYHE  0.0000
  15 H15      2.7555    -2.0988    -0.3438 H        1  CYHE  0.0000
  16 H16      2.7722    -0.3408    -0.3942 H        1  CYHE  0.0000
  17 H17      0.2911    -2.1493    -0.2692 H        1  CYHE  0.0000
  18 Br18     0.8199    -1.1483    -2.4784 BR       1  CYHE -0.2300
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    2    9 1 
   7    2   10 1 
   8    3    4 1 
   9    3   11 1 
  10    3   12 1 
  11    4    5 1 
  12    4   13 1 
  13    4   14 1 
  14    5    6 1 
  15    5   15 1 
  16    5   16 1 
  17    6   17 1 
  18    6   18 1 
@SUBSTRUCTURE
   1  CYHE    1
@COMMENT
COMMENT 1,4-dibromocyclohexane, diequatorial
@MOLECULE
NH11A
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 H1       0.0232     0.0019    -0.0214 H        1  ETHA  0.0000
   2 C2       0.0074     0.0172     1.0730 C.3      1  ETHA  0.2700
   3 C3       1.4292     0.0063     1.6062 C.3      1  ETHA  0.0000
   4 H4      -0.5241    -0.8778     1.4131 H        1  ETHA  0.0000
   5 N5      -0.6974     1.2083     1.5281 N.3      1  ETHA -0.9900
   6 H6      -1.6635     1.1736     1.2057 H        1  ETHA  0.3600
   7 H7       1.9571    -0.8860     1.2548 H        1  ETHA  0.0000
   8 H8       1.9873     0.8846     1.2644 H        1  ETHA  0.0000
   9 H9       1.4428    -0.0037     2.7013 H        1  ETHA  0.0000
  10 H10     -0.7362     1.2169     2.5466 H        1  ETHA  0.3600
@BOND
   1    1    2 1 
   2    2    5 1 
   3    2    4 1 
   4    2    3 1 
   5    3    9 1 
   6    3    8 1 
   7    3    7 1 
   8    5   10 1 
   9    5    6 1 
@SUBSTRUCTURE
   1  ETHA    1
@COMMENT
COMMENT  ETHYLAMINE, C-C-N-lp gauche
@MOLECULE
NH11B
   10     9    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 H1       0.0028    -0.0197    -0.0191 H        1  ETHA  0.0000
   2 C2      -0.0154    -0.0206     1.0756 C.3      1  ETHA  0.2700
   3 C3       1.4039     0.0222     1.6157 C.3      1  ETHA  0.0000
   4 H4      -0.5072    -0.9453     1.3945 H        1  ETHA  0.0000
   5 N5      -0.7915     1.1213     1.5432 N.3      1  ETHA -0.9900
   6 H6      -0.8018     1.1328     2.5626 H        1  ETHA  0.3600
   7 H7       1.9710    -0.8418     1.2546 H        1  ETHA  0.0000
   8 H8       1.9253     0.9282     1.2890 H        1  ETHA  0.0000
   9 H9       1.4125    -0.0025     2.7105 H        1  ETHA  0.0000
  10 H10     -0.3317     1.9859     1.2596 H        1  ETHA  0.3600
@BOND
   1    1    2 1 
   2    2    3 1 
   3    2    4 1 
   4    2    5 1 
   5    3    7 1 
   6    3    8 1 
   7    3    9 1 
   8    5    6 1 
   9    5   10 1 
@SUBSTRUCTURE
   1  ETHA    1
@COMMENT
COMMENT  ETHYLAMINE, C-C-N-LP ANTI
@MOLECULE
NH24A
   20    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -0.0326     0.0258     0.0380 N.3      1  AXPI -0.9000
   2 C2       0.0537     0.1027     1.4958 C.3      1  AXPI  0.2700
   3 C3       1.4997     0.0853     1.9834 C.3      1  AXPI  0.0000
   4 C4       2.2508    -1.1298     1.4519 C.3      1  AXPI  0.0000
   5 C5       2.1131    -1.2161    -0.0652 C.3      1  AXPI  0.0000
   6 C6       0.6514    -1.1424    -0.5313 C.3      1  AXPI  0.2700
   7 H7      -1.0127     0.0212    -0.2429 H        1  AXPI  0.3600
   8 H8      -0.5123    -0.7138     1.9586 H        1  AXPI  0.0000
   9 H9      -0.4197     1.0347     1.8245 H        1  AXPI  0.0000
  10 H10      1.5219     0.0842     3.0790 H        1  AXPI  0.0000
  11 H11      2.0087     1.0004     1.6550 H        1  AXPI  0.0000
  12 H12      1.8575    -2.0411     1.9172 H        1  AXPI  0.0000
  13 H13      3.3093    -1.0637     1.7270 H        1  AXPI  0.0000
  14 H14      2.5834    -2.1381    -0.4268 H        1  AXPI  0.0000
  15 H15      2.6712    -0.3842    -0.5152 H        1  AXPI  0.0000
  16 C16     -0.1115    -2.4439    -0.2669 C.3      1  AXPI  0.0000
  17 H17      0.6655    -1.0021    -1.6194 H        1  AXPI  0.0000
  18 H1      -1.1378    -2.3764    -0.6444 H        1  AXPI  0.0000
  19 H2       0.3733    -3.2805    -0.7821 H        1  AXPI  0.0000
  20 H3      -0.1606    -2.6948     0.7969 H        1  AXPI  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    2    3 1 
   5    2    8 1 
   6    2    9 1 
   7    3    4 1 
   8    3   10 1 
   9    3   11 1 
  10    4    5 1 
  11    4   12 1 
  12    4   13 1 
  13    5    6 1 
  14    5   14 1 
  15    5   15 1 
  16    6   16 1 
  17    6   17 1 
  18   16   18 1 
  19   16   19 1 
  20   16   20 1 
@SUBSTRUCTURE
   1  AXPI    1
@COMMENT
COMMENT 2-methylpiperidine, Me axial, N-H equatorial
@MOLECULE
NH24B
   20    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -0.0538    -0.0233     0.0878 N.3      1  AXPI -0.9000
   2 C2       0.0172     0.0313     1.5481 C.3      1  AXPI  0.2700
   3 C3       1.4630     0.0140     2.0384 C.3      1  AXPI  0.0000
   4 C4       2.2158    -1.1962     1.4963 C.3      1  AXPI  0.0000
   5 C5       2.0705    -1.2820    -0.0206 C.3      1  AXPI  0.0000
   6 C6       0.5956    -1.2291    -0.4417 C.3      1  AXPI  0.2700
   7 H7      -1.0312    -0.0062    -0.2026 H        1  AXPI  0.3600
   8 H8      -0.5419    -0.8057     1.9840 H        1  AXPI  0.0000
   9 H9      -0.4665     0.9522     1.8916 H        1  AXPI  0.0000
  10 H10      1.4835     0.0025     3.1339 H        1  AXPI  0.0000
  11 H11      1.9708     0.9327     1.7184 H        1  AXPI  0.0000
  12 H12      1.8177    -2.1102     1.9540 H        1  AXPI  0.0000
  13 H13      3.2748    -1.1338     1.7696 H        1  AXPI  0.0000
  14 H14      2.5305    -2.2112    -0.3773 H        1  AXPI  0.0000
  15 H15      2.6251    -0.4548    -0.4830 H        1  AXPI  0.0000
  16 H16      0.0772    -2.1169    -0.0563 H        1  AXPI  0.0000
  17 C17      0.4727    -1.2350    -1.9643 C.3      1  AXPI  0.0000
  18 H1       0.9610    -0.3617    -2.4114 H        1  AXPI  0.0000
  19 H2       0.9380    -2.1328    -2.3854 H        1  AXPI  0.0000
  20 H3      -0.5783    -1.2302    -2.2741 H        1  AXPI  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    2    3 1 
   5    2    8 1 
   6    2    9 1 
   7    3    4 1 
   8    3   10 1 
   9    3   11 1 
  10    4    5 1 
  11    4   12 1 
  12    4   13 1 
  13    5    6 1 
  14    5   14 1 
  15    5   15 1 
  16    6   16 1 
  17    6   17 1 
  18   17   18 1 
  19   17   19 1 
  20   17   20 1 
@SUBSTRUCTURE
   1  AXPI    1
@COMMENT
COMMENT 2-methylpiperidine, Me equatorial, N-H equatorial
@MOLECULE
NH25A
   20    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -0.1279    -0.0487     0.0517 N.3      1  AXPI -0.9000
   2 C2      -0.0691    -0.0138     1.5134 C.3      1  AXPI  0.2700
   3 C3       1.3711    -0.0380     2.0208 C.3      1  AXPI  0.0000
   4 C4       2.1415    -1.2309     1.4579 C.3      1  AXPI  0.0000
   5 C5       2.0081    -1.3303    -0.0686 C.3      1  AXPI  0.0000
   6 C6       0.5288    -1.2463    -0.4767 C.3      1  AXPI  0.2700
   7 H7      -1.1034    -0.0426    -0.2448 H        1  AXPI  0.3600
   8 H8      -0.6316    -0.8573     1.9321 H        1  AXPI  0.0000
   9 H9      -0.5577     0.9013     1.8656 H        1  AXPI  0.0000
  10 H10      1.3745    -0.0835     3.1160 H        1  AXPI  0.0000
  11 H11      1.8765     0.8952     1.7442 H        1  AXPI  0.0000
  12 H12      1.7431    -2.1497     1.9074 H        1  AXPI  0.0000
  13 H13      3.1955    -1.1693     1.7524 H        1  AXPI  0.0000
  14 H14      2.3944    -2.3093    -0.3802 H        1  AXPI  0.0000
  15 C15      2.8507    -0.2651    -0.7776 C.3      1  AXPI  0.0000
  16 H16     -0.0033    -2.1411    -0.1295 H        1  AXPI  0.0000
  17 H17      0.4480    -1.2394    -1.5698 H        1  AXPI  0.0000
  18 H1       3.9044    -0.3552    -0.4928 H        1  AXPI  0.0000
  19 H2       2.7892    -0.3892    -1.8642 H        1  AXPI  0.0000
  20 H3       2.5241     0.7519    -0.5397 H        1  AXPI  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    2    3 1 
   5    2    8 1 
   6    2    9 1 
   7    3    4 1 
   8    3   10 1 
   9    3   11 1 
  10    4    5 1 
  11    4   12 1 
  12    4   13 1 
  13    5    6 1 
  14    5   14 1 
  15    5   15 1 
  16    6   16 1 
  17    6   17 1 
  18   15   18 1 
  19   15   19 1 
  20   15   20 1 
@SUBSTRUCTURE
   1  AXPI    1
@COMMENT
COMMENT 3-methylpiperidine, Me axial, N-H equatorial
@MOLECULE
NH25B
   20    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -0.1117     0.0417     0.0415 N.3      1  AXPI -0.9000
   2 C2      -0.0512     0.0637     1.5029 C.3      1  AXPI  0.2700
   3 C3       1.3918     0.0538     2.0011 C.3      1  AXPI  0.0000
   4 C4       2.1623    -1.1386     1.4415 C.3      1  AXPI  0.0000
   5 C5       2.0350    -1.1939    -0.0858 C.3      1  AXPI  0.0000
   6 C6       0.5586    -1.1397    -0.5051 C.3      1  AXPI  0.2700
   7 H7      -1.0875     0.0410    -0.2543 H        1  AXPI  0.3600
   8 H8      -0.6014    -0.7906     1.9159 H        1  AXPI  0.0000
   9 H9      -0.5492     0.9701     1.8643 H        1  AXPI  0.0000
  10 H10      1.4057     0.0216     3.0964 H        1  AXPI  0.0000
  11 H11      1.8914     0.9840     1.7021 H        1  AXPI  0.0000
  12 H12      1.7695    -2.0627     1.8847 H        1  AXPI  0.0000
  13 H13      3.2166    -1.0668     1.7330 H        1  AXPI  0.0000
  14 C14      2.7103    -2.4468    -0.6396 C.3      1  AXPI  0.0000
  15 H15      2.5494    -0.3194    -0.5076 H        1  AXPI  0.0000
  16 H16      0.0314    -2.0481    -0.1866 H        1  AXPI  0.0000
  17 H17      0.4922    -1.1006    -1.5984 H        1  AXPI  0.0000
  18 H1       2.2383    -3.3574    -0.2551 H        1  AXPI  0.0000
  19 H2       2.6490    -2.4695    -1.7327 H        1  AXPI  0.0000
  20 H3       3.7694    -2.4713    -0.3624 H        1  AXPI  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    2    3 1 
   5    2    8 1 
   6    2    9 1 
   7    3    4 1 
   8    3   10 1 
   9    3   11 1 
  10    4    5 1 
  11    4   12 1 
  12    4   13 1 
  13    5    6 1 
  14    5   14 1 
  15    5   15 1 
  16    6   16 1 
  17    6   17 1 
  18   14   18 1 
  19   14   19 1 
  20   14   20 1 
@SUBSTRUCTURE
   1  AXPI    1
@COMMENT
COMMENT 3-methylpiperidine, Me equatorial, N-H equatorial
@MOLECULE
NH26A
   20    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -0.0698     0.0628    -0.0591 N.3      1  AXPI -0.9000
   2 C2      -0.0203     0.0969     1.4021 C.3      1  AXPI  0.2700
   3 C3       1.4198     0.0623     1.9144 C.3      1  AXPI  0.0000
   4 C4       2.2117    -1.1338     1.3683 C.3      1  AXPI  0.0000
   5 C5       2.0460    -1.2130    -0.1556 C.3      1  AXPI  0.0000
   6 C6       0.5832    -1.1321    -0.5927 C.3      1  AXPI  0.2700
   7 H7      -1.0427     0.0795    -0.3638 H        1  AXPI  0.3600
   8 H8      -0.6014    -0.7330     1.8207 H        1  AXPI  0.0000
   9 H9      -0.4975     1.0207     1.7476 H        1  AXPI  0.0000
  10 H10      1.4225     0.0541     3.0107 H        1  AXPI  0.0000
  11 H11      1.9258     0.9880     1.6090 H        1  AXPI  0.0000
  12 C12      1.8039    -2.4420     2.0509 C.3      1  AXPI  0.0000
  13 H13      3.2744    -0.9735     1.5910 H        1  AXPI  0.0000
  14 H14      2.4973    -2.1345    -0.5418 H        1  AXPI  0.0000
  15 H15      2.5980    -0.3810    -0.6130 H        1  AXPI  0.0000
  16 H16      0.0363    -2.0316    -0.2871 H        1  AXPI  0.0000
  17 H17      0.5416    -1.0953    -1.6869 H        1  AXPI  0.0000
  18 H1       0.7515    -2.6896     1.8850 H        1  AXPI  0.0000
  19 H2       2.4068    -3.2754     1.6747 H        1  AXPI  0.0000
  20 H3       1.9659    -2.3775     3.1322 H        1  AXPI  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    2    3 1 
   5    2    8 1 
   6    2    9 1 
   7    3    4 1 
   8    3   10 1 
   9    3   11 1 
  10    4    5 1 
  11    4   12 1 
  12    4   13 1 
  13    5    6 1 
  14    5   14 1 
  15    5   15 1 
  16    6   16 1 
  17    6   17 1 
  18   12   18 1 
  19   12   19 1 
  20   12   20 1 
@SUBSTRUCTURE
   1  AXPI    1
@COMMENT
COMMENT 4-methylpiperidine, Me axial, N-H equatorial
@MOLECULE
NH26B
   20    20    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 N1      -0.1293     0.0005    -0.0379 N.3      1  AXPI -0.9000
   2 C2      -0.0819     0.0288     1.4239 C.3      1  AXPI  0.2700
   3 C3       1.3567    -0.0069     1.9378 C.3      1  AXPI  0.0000
   4 C4       2.1108    -1.2266     1.3944 C.3      1  AXPI  0.0000
   5 C5       1.9846    -1.2777    -0.1330 C.3      1  AXPI  0.0000
   6 C6       0.5230    -1.1954    -0.5710 C.3      1  AXPI  0.2700
   7 H7      -1.1020     0.0172    -0.3431 H        1  AXPI  0.3600
   8 H8      -0.6531    -0.8119     1.8362 H        1  AXPI  0.0000
   9 H9      -0.5651     0.9469     1.7757 H        1  AXPI  0.0000
  10 H10      1.3514    -0.0281     3.0341 H        1  AXPI  0.0000
  11 H11      1.8723     0.9157     1.6401 H        1  AXPI  0.0000
  12 H12      1.6500    -2.1324     1.8106 H        1  AXPI  0.0000
  13 C13      3.5752    -1.2022     1.8235 C.3      1  AXPI  0.0000
  14 H14      2.4274    -2.2056    -0.5142 H        1  AXPI  0.0000
  15 H15      2.5466    -0.4488    -0.5835 H        1  AXPI  0.0000
  16 H16     -0.0195    -2.0943    -0.2534 H        1  AXPI  0.0000
  17 H17      0.4782    -1.1647    -1.6651 H        1  AXPI  0.0000
  18 H1       3.6591    -1.1920     2.9153 H        1  AXPI  0.0000
  19 H2       4.1021    -2.0884     1.4545 H        1  AXPI  0.0000
  20 H3       4.0902    -0.3166     1.4361 H        1  AXPI  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    2    3 1 
   5    2    8 1 
   6    2    9 1 
   7    3    4 1 
   8    3   10 1 
   9    3   11 1 
  10    4    5 1 
  11    4   12 1 
  12    4   13 1 
  13    5    6 1 
  14    5   14 1 
  15    5   15 1 
  16    6   16 1 
  17    6   17 1 
  18   13   18 1 
  19   13   19 1 
  20   13   20 1 
@SUBSTRUCTURE
   1  AXPI    1
@COMMENT
COMMENT 4-methylpiperidine, Me equatorial, N-H equatorial
@MOLECULE
NH27A
   26    26    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0511     0.0766    -0.0623 C.3      1  CYCX  0.0000
   2 C2      -0.0189     0.1176     1.4636 C.3      1  CYCX  0.0000
   3 C3       1.4157     0.0933     1.9938 C.3      1  CYCX  0.0000
   4 C4       2.2068    -1.1412     1.4950 C.3      1  CYCX  0.2700
   5 C5       2.1998    -1.0690    -0.0520 C.3      1  CYCX  0.0000
   6 C6       0.7828    -1.0706    -0.6279 C.3      1  CYCX  0.0000
   7 N7       1.6676    -2.4264     2.0184 N.3      1  CYCX -0.8100
   8 H8      -1.0868    -0.0114    -0.4093 H        1  CYCX  0.0000
   9 H9      -0.5229     1.0259     1.8133 H        1  CYCX  0.0000
  10 H10      1.9313     1.0022     1.6544 H        1  CYCX  0.0000
  11 H11      2.7047    -0.1441    -0.3633 H        1  CYCX  0.0000
  12 H12      0.8311    -0.9809    -1.7191 H        1  CYCX  0.0000
  13 C13      1.6653    -2.4694     3.4859 C.3      1  CYCX  0.2700
  14 C14      2.4185    -3.5857     1.5210 C.3      1  CYCX  0.2700
  15 H15      0.3342     1.0264    -0.4542 H        1  CYCX  0.0000
  16 H16     -0.5830    -0.7315     1.8669 H        1  CYCX  0.0000
  17 H17      1.4123     0.1588     3.0864 H        1  CYCX  0.0000
  18 H18      3.2469    -1.0322     1.8318 H        1  CYCX  0.0000
  19 H19      2.7865    -1.8779    -0.4987 H        1  CYCX  0.0000
  20 H20      0.2902    -2.0257    -0.4112 H        1  CYCX  0.0000
  21 H1       0.9550    -1.7524     3.9075 H        1  CYCX  0.0000
  22 H2       1.3297    -3.4494     3.8459 H        1  CYCX  0.0000
  23 H3       2.6591    -2.2750     3.9048 H        1  CYCX  0.0000
  24 H4       3.4896    -3.5060     1.7379 H        1  CYCX  0.0000
  25 H5       2.0474    -4.5130     1.9736 H        1  CYCX  0.0000
  26 H6       2.2826    -3.7201     0.4441 H        1  CYCX  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    8 1 
   4    1   15 1 
   5    2    3 1 
   6    2    9 1 
   7    2   16 1 
   8    3    4 1 
   9    3   10 1 
  10    3   17 1 
  11    4    5 1 
  12    4    7 1 
  13    4   18 1 
  14    5    6 1 
  15    5   11 1 
  16    5   19 1 
  17    6   12 1 
  18    6   20 1 
  19    7   13 1 
  20    7   14 1 
  21   13   21 1 
  22   13   22 1 
  23   13   23 1 
  24   14   24 1 
  25   14   25 1 
  26   14   26 1 
@SUBSTRUCTURE
   1  CYCX    1
@COMMENT
COMMENT N,N-dimethylcyclohexane, axial Cs
@MOLECULE
NH27B
   26    26    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.1879    -0.0798    -0.0819 C.3      1  CYCX  0.0000
   2 C2      -0.1116     0.1187     1.4284 C.3      1  CYCX  0.0000
   3 C3       1.3341     0.2491     1.9098 C.3      1  CYCX  0.0000
   4 C4       2.1852    -0.9590     1.4690 C.3      1  CYCX  0.2700
   5 C5       2.1052    -1.1406    -0.0612 C.3      1  CYCX  0.0000
   6 C6       0.6573    -1.2655    -0.5358 C.3      1  CYCX  0.0000
   7 N7       3.5931    -0.9460     1.9189 N.3      1  CYCX -0.8100
   8 H8      -1.2306    -0.2341    -0.3814 H        1  CYCX  0.0000
   9 H9      -0.6747     1.0156     1.7102 H        1  CYCX  0.0000
  10 H10      1.7493     1.1806     1.5065 H        1  CYCX  0.0000
  11 H11      2.5665    -0.2919    -0.5798 H        1  CYCX  0.0000
  12 H12      0.6336    -1.3374    -1.6291 H        1  CYCX  0.0000
  13 C13      4.3313     0.2730     1.5937 C.3      1  CYCX  0.2700
  14 C14      3.7129    -1.2383     3.3482 C.3      1  CYCX  0.2700
  15 H15      0.1586     0.8300    -0.5874 H        1  CYCX  0.0000
  16 H16     -0.5892    -0.7298     1.9338 H        1  CYCX  0.0000
  17 H17      1.3325     0.3425     3.0014 H        1  CYCX  0.0000
  18 H18      1.7193    -1.8598     1.8948 H        1  CYCX  0.0000
  19 H19      2.6578    -2.0391    -0.3624 H        1  CYCX  0.0000
  20 H20      0.2239    -2.1946    -0.1456 H        1  CYCX  0.0000
  21 H1       5.3914     0.1482     1.8440 H        1  CYCX  0.0000
  22 H2       4.2999     0.4939     0.5229 H        1  CYCX  0.0000
  23 H3       3.9628     1.1475     2.1408 H        1  CYCX  0.0000
  24 H4       3.2237    -2.1872     3.5949 H        1  CYCX  0.0000
  25 H5       4.7664    -1.3540     3.6275 H        1  CYCX  0.0000
  26 H6       3.2805    -0.4519     3.9758 H        1  CYCX  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    8 1 
   4    1   15 1 
   5    2    3 1 
   6    2    9 1 
   7    2   16 1 
   8    3    4 1 
   9    3   10 1 
  10    3   17 1 
  11    4    5 1 
  12    4    7 1 
  13    4   18 1 
  14    5    6 1 
  15    5   11 1 
  16    5   19 1 
  17    6   12 1 
  18    6   20 1 
  19    7   13 1 
  20    7   14 1 
  21   13   21 1 
  22   13   22 1 
  23   13   23 1 
  24   14   24 1 
  25   14   25 1 
  26   14   26 1 
@SUBSTRUCTURE
   1  CYCX    1
@COMMENT
COMMENT N,N-dimethylcyclohexane, equatorial C1
@MOLECULE
OH03A
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0025    -0.0020     0.0130 C.3      1  ANPR  0.0000
   2 C2       0.0134     0.0049     1.5310 C.3      1  ANPR  0.0000
   3 C3       1.4305     0.0166     2.0863 C.3      1  ANPR  0.2800
   4 O4       1.3914     0.0406     3.5068 O.3      1  ANPR -0.6800
   5 H5       0.5007     0.8869    -0.3869 H        1  ANPR  0.0000
   6 H6       0.5128    -0.8877    -0.3788 H        1  ANPR  0.0000
   7 H7      -1.0268    -0.0106    -0.3590 H        1  ANPR  0.0000
   8 H8      -0.5245    -0.8724     1.9098 H        1  ANPR  0.0000
   9 H9      -0.5345     0.8784     1.9039 H        1  ANPR  0.0000
  10 H10      1.9740     0.9046     1.7490 H        1  ANPR  0.0000
  11 H11      1.9905    -0.8692     1.7694 H        1  ANPR  0.0000
  12 H12      0.9218    -0.7586     3.8005 H        1  ANPR  0.4000
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    2 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
@SUBSTRUCTURE
   1  ANPR    1
@COMMENT
COMMENT  ANTI-N-PROPANOL (O-C G+; C-C A)
@MOLECULE
OH03C
   12    11    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0084     0.0017     0.0048 C.3      1  ANPR  0.0000
   2 C2       0.0132     0.0142     1.5266 C.3      1  ANPR  0.0000
   3 C3       1.4236    -0.0265     2.1014 C.3      1  ANPR  0.2800
   4 O4       2.1614     1.1247     1.7158 O.3      1  ANPR -0.6800
   5 H5       0.5071    -0.8932    -0.3807 H        1  ANPR  0.0000
   6 H6       0.5167     0.8814    -0.4022 H        1  ANPR  0.0000
   7 H7      -1.0204     0.0045    -0.3692 H        1  ANPR  0.0000
   8 H8      -0.4978     0.9221     1.8676 H        1  ANPR  0.0000
   9 H9      -0.5547    -0.8463     1.8971 H        1  ANPR  0.0000
  10 H10      1.3904    -0.0622     3.1950 H        1  ANPR  0.0000
  11 H11      1.9632    -0.9116     1.7503 H        1  ANPR  0.0000
  12 H12      1.6767     1.9041     2.0369 H        1  ANPR  0.4000
@BOND
   1    1    2 1 
   2    2    3 1 
   3    3    4 1 
   4    5    1 1 
   5    6    1 1 
   6    7    1 1 
   7    8    2 1 
   8    9    2 1 
   9   10    3 1 
  10   11    3 1 
  11   12    4 1 
@SUBSTRUCTURE
   1  ANPR    1
@COMMENT
COMMENT  GAUCHE-N-PROPANOL (O-C G+, C-C G+)
@MOLECULE
RA17A
   24    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0473     0.0165    -0.0333 C.3      1  AXMC  0.0000
   2 C2       0.0442     0.0547     1.5139 C.3      1  AXMC  0.0000
   3 C3       1.4684     0.0093     2.0930 C.3      1  AXMC  0.0000
   4 C4       2.3061    -1.1396     1.5361 C.3      1  AXMC  0.0000
   5 C5       2.3268    -1.1431     0.0117 C.3      1  AXMC  0.0000
   6 C6       0.9186    -1.1279    -0.5784 C.3      1  AXMC  0.0000
   7 C7       0.4851     1.3649    -0.6199 C.3      1  AXMC  0.0000
   8 H8      -0.9806    -0.1518    -0.3817 H        1  AXMC  0.0000
   9 C9      -0.8189    -1.0733     2.0941 C.3      1  AXMC  0.0000
  10 H10     -0.4188     0.9957     1.8401 H        1  AXMC  0.0000
  11 H11      1.4283    -0.0665     3.1863 H        1  AXMC  0.0000
  12 H12      1.9773     0.9559     1.8733 H        1  AXMC  0.0000
  13 H13      1.9137    -2.0967     1.8991 H        1  AXMC  0.0000
  14 H14      3.3317    -1.0603     1.9149 H        1  AXMC  0.0000
  15 H15      2.8618    -2.0313    -0.3440 H        1  AXMC  0.0000
  16 H16      2.8911    -0.2751    -0.3487 H        1  AXMC  0.0000
  17 H17      0.4333    -2.0868    -0.3584 H        1  AXMC  0.0000
  18 H18      0.9829    -1.0647    -1.6714 H        1  AXMC  0.0000
  19 H19      1.5053     1.6348    -0.3323 H        1  AXMC  0.0000
  20 H20      0.4409     1.3411    -1.7140 H        1  AXMC  0.0000
  21 H21     -0.1809     2.1656    -0.2806 H        1  AXMC  0.0000
  22 H1      -0.4448    -2.0658     1.8272 H        1  AXMC  0.0000
  23 H2      -0.8504    -1.0102     3.1872 H        1  AXMC  0.0000
  24 H3      -1.8488    -0.9949     1.7298 H        1  AXMC  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    2    9 1 
   7    2   10 1 
   8    3    4 1 
   9    3   11 1 
  10    3   12 1 
  11    4    5 1 
  12    4   13 1 
  13    4   14 1 
  14    5    6 1 
  15    5   15 1 
  16    5   16 1 
  17    6   17 1 
  18    6   18 1 
  19    7   19 1 
  20    7   20 1 
  21    7   21 1 
  22    9   22 1 
  23    9   23 1 
  24    9   24 1 
@SUBSTRUCTURE
   1  AXMC    1
@COMMENT
COMMENT 1,2-dimethylcyclohexane, diaxial
@MOLECULE
RA17B
   24    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1       0.0414     0.0026    -0.0083 C.3      1  AXMC  0.0000
   2 C2       0.0134    -0.0388     1.5397 C.3      1  AXMC  0.0000
   3 C3       1.4420    -0.0791     2.1094 C.3      1  AXMC  0.0000
   4 C4       2.2551    -1.2344     1.5353 C.3      1  AXMC  0.0000
   5 C5       2.2836    -1.1918     0.0133 C.3      1  AXMC  0.0000
   6 C6       0.8747    -1.1628    -0.5693 C.3      1  AXMC  0.0000
   7 C7      -1.3610    -0.0362    -0.6221 C.3      1  AXMC  0.0000
   8 H8       0.5172     0.9410    -0.3248 H        1  AXMC  0.0000
   9 C9      -0.7399     1.1490     2.1452 C.3      1  AXMC  0.0000
  10 H10     -0.5023    -0.9560     1.8560 H        1  AXMC  0.0000
  11 H11      1.4060    -0.1763     3.2012 H        1  AXMC  0.0000
  12 H12      1.9553     0.8666     1.8925 H        1  AXMC  0.0000
  13 H13      1.8238    -2.1865     1.8681 H        1  AXMC  0.0000
  14 H14      3.2787    -1.1940     1.9246 H        1  AXMC  0.0000
  15 H15      2.8230    -2.0653    -0.3699 H        1  AXMC  0.0000
  16 H16      2.8356    -0.3041    -0.3190 H        1  AXMC  0.0000
  17 H17      0.3745    -2.1155    -0.3524 H        1  AXMC  0.0000
  18 H18      0.9419    -1.0821    -1.6610 H        1  AXMC  0.0000
  19 H19     -1.9216    -0.9109    -0.2758 H        1  AXMC  0.0000
  20 H20     -1.9334     0.8607    -0.3674 H        1  AXMC  0.0000
  21 H21     -1.3053    -0.0817    -1.7152 H        1  AXMC  0.0000
  22 H1      -0.3242     2.1010     1.7984 H        1  AXMC  0.0000
  23 H2      -1.8020     1.1234     1.8842 H        1  AXMC  0.0000
  24 H3      -0.6776     1.1316     3.2388 H        1  AXMC  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    2    9 1 
   7    2   10 1 
   8    3    4 1 
   9    3   11 1 
  10    3   12 1 
  11    4    5 1 
  12    4   13 1 
  13    4   14 1 
  14    5    6 1 
  15    5   15 1 
  16    5   16 1 
  17    6   17 1 
  18    6   18 1 
  19    7   19 1 
  20    7   20 1 
  21    7   21 1 
  22    9   22 1 
  23    9   23 1 
  24    9   24 1 
@SUBSTRUCTURE
   1  AXMC    1
@COMMENT
COMMENT 1,2-dimethylcyclohexane, diequatorial
@MOLECULE
RA18A
   24    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0682     0.0830     0.0389 C.3      1  AXMC  0.0000
   2 C2      -0.0451     0.0704     1.5722 C.3      1  AXMC  0.0000
   3 C3       1.3668     0.0737     2.1504 C.3      1  AXMC  0.0000
   4 C4       2.1936    -1.0866     1.6047 C.3      1  AXMC  0.0000
   5 C5       2.2523    -1.1163     0.0725 C.3      1  AXMC  0.0000
   6 C6       0.8508    -1.0004    -0.5501 C.3      1  AXMC  0.0000
   7 C7       0.2118     1.4780    -0.5221 C.3      1  AXMC  0.0000
   8 H8      -1.0921    -0.1633    -0.2750 H        1  AXMC  0.0000
   9 H9      -0.5633    -0.8317     1.9231 H        1  AXMC  0.0000
  10 H10     -0.6084     0.9234     1.9690 H        1  AXMC  0.0000
  11 H11      1.3093    -0.0069     3.2422 H        1  AXMC  0.0000
  12 H12      1.8624     1.0266     1.9355 H        1  AXMC  0.0000
  13 H13      1.7494    -2.0270     1.9566 H        1  AXMC  0.0000
  14 H14      3.2059    -1.0479     2.0242 H        1  AXMC  0.0000
  15 C15      3.2411    -0.0875    -0.4782 C.3      1  AXMC  0.0000
  16 H16      2.6506    -2.0976    -0.2208 H        1  AXMC  0.0000
  17 H17      0.3496    -1.9658    -0.3900 H        1  AXMC  0.0000
  18 H18      0.9257    -0.8861    -1.6385 H        1  AXMC  0.0000
  19 H19      1.1462     1.9041    -0.1533 H        1  AXMC  0.0000
  20 H20      0.2508     1.4592    -1.6161 H        1  AXMC  0.0000
  21 H21     -0.5898     2.1672    -0.2335 H        1  AXMC  0.0000
  22 H1       3.0399     0.9254    -0.1258 H        1  AXMC  0.0000
  23 H2       4.2601    -0.3392    -0.1633 H        1  AXMC  0.0000
  24 H3       3.2282    -0.0796    -1.5730 H        1  AXMC  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    2    9 1 
   7    2   10 1 
   8    3    4 1 
   9    3   11 1 
  10    3   12 1 
  11    4    5 1 
  12    4   13 1 
  13    4   14 1 
  14    5    6 1 
  15    5   15 1 
  16    5   16 1 
  17    6   17 1 
  18    6   18 1 
  19    7   19 1 
  20    7   20 1 
  21    7   21 1 
  22   15   22 1 
  23   15   23 1 
  24   15   24 1 
@SUBSTRUCTURE
   1  AXMC    1
@COMMENT
COMMENT 1,3-dimethylcyclohexane, diaxial
@MOLECULE
RA18B
   24    24    1     0    0
SMALL
USER_CHARGES
@ATOM
   1 C1      -0.0441     0.0523     0.0252 C.3      1  AXMC  0.0000
   2 C2      -0.0584     0.0500     1.5590 C.3      1  AXMC  0.0000
   3 C3       1.3551     0.0506     2.1345 C.3      1  AXMC  0.0000
   4 C4       2.1850    -1.1094     1.5915 C.3      1  AXMC  0.0000
   5 C5       2.2137    -1.1145     0.0579 C.3      1  AXMC  0.0000
   6 C6       0.7894    -1.1183    -0.5158 C.3      1  AXMC  0.0000
   7 C7      -1.4676     0.0011    -0.5268 C.3      1  AXMC  0.0000
   8 H8       0.4155     0.9899    -0.3152 H        1  AXMC  0.0000
   9 H9      -0.5971    -0.8328     1.9265 H        1  AXMC  0.0000
  10 H10     -0.5996     0.9289     1.9294 H        1  AXMC  0.0000
  11 H11      1.3073    -0.0113     3.2275 H        1  AXMC  0.0000
  12 H12      1.8489     0.9991     1.8899 H        1  AXMC  0.0000
  13 H13      1.7680    -2.0552     1.9608 H        1  AXMC  0.0000
  14 H14      3.2062    -1.0380     1.9846 H        1  AXMC  0.0000
  15 C15      3.0075    -2.3118    -0.4620 C.3      1  AXMC  0.0000
  16 H16      2.7205    -0.2014    -0.2818 H        1  AXMC  0.0000
  17 H17      0.2951    -2.0679    -0.2706 H        1  AXMC  0.0000
  18 H18      0.8352    -1.0604    -1.6106 H        1  AXMC  0.0000
  19 H19     -1.9814    -0.9164    -0.2204 H        1  AXMC  0.0000
  20 H20     -2.0539     0.8536    -0.1680 H        1  AXMC  0.0000
  21 H21     -1.4610     0.0361    -1.6213 H        1  AXMC  0.0000
  22 H1       2.5493    -3.2580    -0.1548 H        1  AXMC  0.0000
  23 H2       3.0573    -2.2990    -1.5559 H        1  AXMC  0.0000
  24 H3       4.0336    -2.2926    -0.0798 H        1  AXMC  0.0000
@BOND
   1    1    2 1 
   2    1    6 1 
   3    1    7 1 
   4    1    8 1 
   5    2    3 1 
   6    2    9 1 
   7    2   10 1 
   8    3    4 1 
   9    3   11 1 
  10    3   12 1 
  11    4    5 1 
  12    4   13 1 
  13    4   14 1 
  14    5    6 1 
  15    5   15 1 
  16    5   16 1 
  17    6   17 1 
  18    6   18 1 
  19    7   19 1 
  20    7   20 1 
  21    7   21 1 
  22   15   22 1 
  23   15   23 1 
  24   15   24 1 
@SUBSTRUCTURE
   1  AXMC    1
@COMMENT
COMMENT 1,3-dimethylcyclohexane, diequatorial
Modified: Wed Nov 25 01:09:00 1998 GMT
Page accessed 14243 times since Sat Apr 17 21:16:54 1999 GMT