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   57    AR26A 1,3,5-trineopentyl,2,4,6-tribromobenzene, twosym
   2     2 2     6 1     7 1     0 0     0 0     0 0   -0.135339   -0.158464   -0.216481     1XA   0 -0.14350 -0.14350 AR23 C1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0   -0.246531   -0.401086    1.178430     1XA   0  0.11100  0.11100 AR23 C2      2
   2     2 1     4 2     9 1     0 0     0 0     0 0    0.885520   -0.403127    2.036020     1XA   0 -0.14350 -0.14350 AR23 C3      3
   2     3 2     5 1    10 1     0 0     0 0     0 0    2.170370   -0.387509    1.427180     1XA   0  0.11100  0.11100 AR23 C4      4
   2     4 1     6 2    11 1     0 0     0 0     0 0    2.333860   -0.348859    0.014642     1XA   0 -0.14350 -0.14350 AR23 C5      5
   2     1 1     5 2    12 1     0 0     0 0     0 0    1.170540   -0.147885   -0.778934     1XA   0  0.11100  0.11100 AR23 C6      6
   3     1 1    13 1    14 1    15 1     0 0     0 0   -1.380130    0.055915   -1.087450     1XA   0  0.14350  0.14350 AR23 C7      7
  58     2 1     0 0     0 0     0 0     0 0     0 0   -1.957260   -0.929204    1.896390     1XA   0 -0.11100 -0.11100 AR23 Br1     8
   3     3 1    19 1    20 1    21 1     0 0     0 0    0.726772   -0.449033    3.561390     1XA   0  0.14350  0.14350 AR23 C21     9
  58     4 1     0 0     0 0     0 0     0 0     0 0    3.740000   -0.422451    2.548100     1XA   0 -0.11100 -0.11100 AR23 Br3    10
   3     5 1    22 1    23 1    24 1     0 0     0 0    3.716310   -0.518269   -0.630299     1XA   0  0.14350  0.14350 AR23 C42    11
  58     6 1     0 0     0 0     0 0     0 0     0 0    1.372870    0.144862   -2.674920     1XA   0 -0.11100 -0.11100 AR23 Br5    12
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.175290   -0.624660   -0.761632     1XA   0  0.00000  0.00000 AR23 H6     13
   3     7 1    16 1    17 1    18 1     0 0     0 0   -1.977880    1.500440   -1.207720     1XA   0  0.00000  0.00000 AR23 C8     14
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.184690   -0.325879   -2.095900     1XA   0  0.00000  0.00000 AR23 H8     15
   3    14 1    31 1    32 1    33 1     0 0     0 0   -0.958829    2.540430   -1.700430     1XA   0  0.00000  0.00000 AR23 C71    16
   3    14 1    34 1    35 1    36 1     0 0     0 0   -3.130510    1.443560   -2.235410     1XA   0  0.00000  0.00000 AR23 C9     17
   3    14 1    37 1    38 1    39 1     0 0     0 0   -2.565040    2.008890    0.118008     1XA   0  0.00000  0.00000 AR23 C10    18
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.097702   -1.122580    3.822530     1XA   0  0.00000  0.00000 AR23 H1     19
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.576340   -0.987597    3.996260     1XA   0  0.00000  0.00000 AR23 H2     20
   3     9 1    25 1    26 1    27 1     0 0     0 0    0.537162    0.897678    4.341680     1XA   0  0.00000  0.00000 AR23 C31    21
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.475600   -0.051956    0.007783     1XA   0  0.00000  0.00000 AR23 H4     22
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.781900    0.114299   -1.522870     1XA   0  0.00000  0.00000 AR23 H5     23
   3    11 1    28 1    29 1    30 1     0 0     0 0    4.196510   -1.965420   -1.005120     1XA   0  0.00000  0.00000 AR23 C11    24
   3    21 1    40 1    41 1    42 1     0 0     0 0   -0.797949    1.585380    4.017070     1XA   0  0.00000  0.00000 AR23 C32    25
   3    21 1    43 1    44 1    45 1     0 0     0 0    0.534244    0.565248    5.850800     1XA   0  0.00000  0.00000 AR23 C113   26
   3    21 1    46 1    47 1    48 1     0 0     0 0    1.663320    1.912000    4.085290     1XA   0  0.00000  0.00000 AR23 C12    27
   3    24 1    49 1    50 1    51 1     0 0     0 0    4.308230   -2.898000    0.212082     1XA   0  0.00000  0.00000 AR23 C13    28
   3    24 1    52 1    53 1    54 1     0 0     0 0    3.288670   -2.653650   -2.037550     1XA   0  0.00000  0.00000 AR23 C14    29
   3    24 1    55 1    56 1    57 1     0 0     0 0    5.604560   -1.839750   -1.629610     1XA   0  0.00000  0.00000 AR23 C15    30
  41    16 1     0 0     0 0     0 0     0 0     0 0   -0.607713    2.310080   -2.710170     1XA   0  0.00000  0.00000 AR23 H3     31
  41    16 1     0 0     0 0     0 0     0 0     0 0   -1.410090    3.539020   -1.748600     1XA   0  0.00000  0.00000 AR23 H7     32
  41    16 1     0 0     0 0     0 0     0 0     0 0   -0.095406    2.612430   -1.031550     1XA   0  0.00000  0.00000 AR23 H9     33
  41    17 1     0 0     0 0     0 0     0 0     0 0   -3.909130    0.740833   -1.917640     1XA   0  0.00000  0.00000 AR23 H10    34
  41    17 1     0 0     0 0     0 0     0 0     0 0   -3.600800    2.425410   -2.362490     1XA   0  0.00000  0.00000 AR23 H11    35
  41    17 1     0 0     0 0     0 0     0 0     0 0   -2.769150    1.120290   -3.218240     1XA   0  0.00000  0.00000 AR23 H12    36
  41    18 1     0 0     0 0     0 0     0 0     0 0   -1.791710    2.117720    0.882212     1XA   0  0.00000  0.00000 AR23 H13    37
  41    18 1     0 0     0 0     0 0     0 0     0 0   -3.027670    2.995270   -0.008407     1XA   0  0.00000  0.00000 AR23 H14    38
  41    18 1     0 0     0 0     0 0     0 0     0 0   -3.345920    1.340250    0.492755     1XA   0  0.00000  0.00000 AR23 H15    39
  41    25 1     0 0     0 0     0 0     0 0     0 0   -1.648430    0.933416    4.238240     1XA   0  0.00000  0.00000 AR23 H16    40
  41    25 1     0 0     0 0     0 0     0 0     0 0   -0.930520    2.492650    4.618920     1XA   0  0.00000  0.00000 AR23 H17    41
  41    25 1     0 0     0 0     0 0     0 0     0 0   -0.845902    1.891040    2.969140     1XA   0  0.00000  0.00000 AR23 H18    42
  41    26 1     0 0     0 0     0 0     0 0     0 0    1.479390    0.102066    6.156070     1XA   0  0.00000  0.00000 AR23 H19    43
  41    26 1     0 0     0 0     0 0     0 0     0 0    0.396725    1.467340    6.457970     1XA   0  0.00000  0.00000 AR23 H20    44
  41    26 1     0 0     0 0     0 0     0 0     0 0   -0.275068   -0.130119    6.100830     1XA   0  0.00000  0.00000 AR23 H21    45
  41    27 1     0 0     0 0     0 0     0 0     0 0    1.743050    2.171810    3.024990     1XA   0  0.00000  0.00000 AR23 H22    46
  41    27 1     0 0     0 0     0 0     0 0     0 0    1.480990    2.846130    4.630530     1XA   0  0.00000  0.00000 AR23 H23    47
  41    27 1     0 0     0 0     0 0     0 0     0 0    2.629230    1.534310    4.432090     1XA   0  0.00000  0.00000 AR23 H24    48
  41    28 1     0 0     0 0     0 0     0 0     0 0    3.343120   -3.033100    0.710084     1XA   0  0.00000  0.00000 AR23 H25    49
  41    28 1     0 0     0 0     0 0     0 0     0 0    4.654000   -3.894930   -0.087580     1XA   0  0.00000  0.00000 AR23 H26    50
  41    28 1     0 0     0 0     0 0     0 0     0 0    5.035520   -2.522540    0.937775     1XA   0  0.00000  0.00000 AR23 H27    51
  41    29 1     0 0     0 0     0 0     0 0     0 0    3.260460   -2.097120   -2.978850     1XA   0  0.00000  0.00000 AR23 H28    52
  41    29 1     0 0     0 0     0 0     0 0     0 0    3.660260   -3.656770   -2.280250     1XA   0  0.00000  0.00000 AR23 H29    53
  41    29 1     0 0     0 0     0 0     0 0     0 0    2.267500   -2.775310   -1.663240     1XA   0  0.00000  0.00000 AR23 H30    54
  41    30 1     0 0     0 0     0 0     0 0     0 0    6.311340   -1.388230   -0.924190     1XA   0  0.00000  0.00000 AR23 H31    55
  41    30 1     0 0     0 0     0 0     0 0     0 0    6.002880   -2.819730   -1.916570     1XA   0  0.00000  0.00000 AR23 H32    56
  41    30 1     0 0     0 0     0 0     0 0     0 0    5.584010   -1.213910   -2.529020     1XA   0  0.00000  0.00000 AR23 H33    57
   57    AR26B 1,3,5-trineopentyl,2,4,6-tribromobenzene, allsym
   2     2 2     6 1     7 1     0 0     0 0     0 0   -0.197544   -0.256835   -0.196922     1XA   0 -0.14350 -0.14350 AR23 C1      1
   2     1 2     3 1     8 1     0 0     0 0     0 0   -0.324152   -0.432698    1.208060     1XA   0  0.11100  0.11100 AR23 C2      2
   2     2 1     4 2     9 1     0 0     0 0     0 0    0.806397   -0.508067    2.066620     1XA   0 -0.14350 -0.14350 AR23 C3      3
   2     3 2     5 1    10 1     0 0     0 0     0 0    2.093630   -0.520775    1.463450     1XA   0  0.11100  0.11100 AR23 C4      4
   2     4 1     6 2    11 1     0 0     0 0     0 0    2.275960   -0.346942    0.064358     1XA   0 -0.14350 -0.14350 AR23 C5      5
   2     1 1     5 2    12 1     0 0     0 0     0 0    1.112310   -0.275203   -0.749090     1XA   0  0.11100  0.11100 AR23 C6      6
   3     1 1    13 1    14 1    15 1     0 0     0 0   -1.430790   -0.048708   -1.085320     1XA   0  0.14350  0.14350 AR23 C7      7
  58     2 1     0 0     0 0     0 0     0 0     0 0   -2.075600   -0.773579    1.947040     1XA   0 -0.11100 -0.11100 AR23 Br1     8
   3     3 1    19 1    20 1    21 1     0 0     0 0    0.643217   -0.567720    3.590840     1XA   0  0.14350  0.14350 AR23 C21     9
  58     4 1     0 0     0 0     0 0     0 0     0 0    3.623160   -0.981177    2.549010     1XA   0 -0.11100 -0.11100 AR23 Br3    10
   3     5 1    22 1    23 1    24 1     0 0     0 0    3.679140   -0.234856   -0.545549     1XA   0  0.14350  0.14350 AR23 C42    11
  58     6 1     0 0     0 0     0 0     0 0     0 0    1.310160   -0.402358   -2.666000     1XA   0 -0.11100 -0.11100 AR23 Br5    12
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.268530   -0.639162   -0.698702     1XA   0  0.00000  0.00000 AR23 H6     13
   3     7 1    16 1    17 1    18 1     0 0     0 0   -1.923410    1.418850   -1.328780     1XA   0  0.00000  0.00000 AR23 C8     14
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.271990   -0.529899   -2.056480     1XA   0  0.00000  0.00000 AR23 H8     15
   3    14 1    31 1    32 1    33 1     0 0     0 0   -0.870733    2.291350   -2.031520     1XA   0  0.00000  0.00000 AR23 C71    16
   3    14 1    34 1    35 1    36 1     0 0     0 0   -3.164860    1.348580   -2.245600     1XA   0  0.00000  0.00000 AR23 C9     17
   3    14 1    37 1    38 1    39 1     0 0     0 0   -2.339020    2.130360   -0.031002     1XA   0  0.00000  0.00000 AR23 C10    18
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.253654   -1.143380    3.844150     1XA   0  0.00000  0.00000 AR23 H1     19
  41     9 1     0 0     0 0     0 0     0 0     0 0    1.423690   -1.204480    4.021330     1XA   0  0.00000  0.00000 AR23 H2     20
   3     9 1    25 1    26 1    27 1     0 0     0 0    0.609035    0.785121    4.381000     1XA   0  0.00000  0.00000 AR23 C31    21
  41    11 1     0 0     0 0     0 0     0 0     0 0    4.373060   -0.881107    0.002859     1XA   0  0.00000  0.00000 AR23 H4     22
  41    11 1     0 0     0 0     0 0     0 0     0 0    3.692270   -0.710740   -1.532100     1XA   0  0.00000  0.00000 AR23 H5     23
   3    11 1    28 1    29 1    30 1     0 0     0 0    4.316020    1.191560   -0.669703     1XA   0  0.00000  0.00000 AR23 C11    24
   3    21 1    40 1    41 1    42 1     0 0     0 0   -0.565556    1.686560    3.967540     1XA   0  0.00000  0.00000 AR23 C32    25
   3    21 1    43 1    44 1    45 1     0 0     0 0    0.438505    0.446850    5.878730     1XA   0  0.00000  0.00000 AR23 C113   26
   3    21 1    46 1    47 1    48 1     0 0     0 0    1.905800    1.596530    4.228590     1XA   0  0.00000  0.00000 AR23 C12    27
   3    24 1    49 1    50 1    51 1     0 0     0 0    4.501780    1.881160    0.691602     1XA   0  0.00000  0.00000 AR23 C13    28
   3    24 1    52 1    53 1    54 1     0 0     0 0    5.713090    1.025160   -1.307810     1XA   0  0.00000  0.00000 AR23 C14    29
   3    24 1    55 1    56 1    57 1     0 0     0 0    3.498710    2.132170   -1.569970     1XA   0  0.00000  0.00000 AR23 C15    30
  41    16 1     0 0     0 0     0 0     0 0     0 0   -0.597711    1.880260   -3.007890     1XA   0  0.00000  0.00000 AR23 H3     31
  41    16 1     0 0     0 0     0 0     0 0     0 0   -1.255700    3.302410   -2.211640     1XA   0  0.00000  0.00000 AR23 H7     32
  41    16 1     0 0     0 0     0 0     0 0     0 0    0.034453    2.398860   -1.426830     1XA   0  0.00000  0.00000 AR23 H9     33
  41    17 1     0 0     0 0     0 0     0 0     0 0   -3.967210    0.764266   -1.781030     1XA   0  0.00000  0.00000 AR23 H10    34
  41    17 1     0 0     0 0     0 0     0 0     0 0   -3.562090    2.348050   -2.456720     1XA   0  0.00000  0.00000 AR23 H11    35
  41    17 1     0 0     0 0     0 0     0 0     0 0   -2.921750    0.878892   -3.205450     1XA   0  0.00000  0.00000 AR23 H12    36
  41    18 1     0 0     0 0     0 0     0 0     0 0   -1.498750    2.230760    0.662129     1XA   0  0.00000  0.00000 AR23 H13    37
  41    18 1     0 0     0 0     0 0     0 0     0 0   -2.703980    3.143620   -0.238385     1XA   0  0.00000  0.00000 AR23 H14    38
  41    18 1     0 0     0 0     0 0     0 0     0 0   -3.152490    1.600150    0.472958     1XA   0  0.00000  0.00000 AR23 H15    39
  41    25 1     0 0     0 0     0 0     0 0     0 0   -1.527250    1.193440    4.137330     1XA   0  0.00000  0.00000 AR23 H16    40
  41    25 1     0 0     0 0     0 0     0 0     0 0   -0.577087    2.611370    4.557010     1XA   0  0.00000  0.00000 AR23 H17    41
  41    25 1     0 0     0 0     0 0     0 0     0 0   -0.499086    1.980600    2.916020     1XA   0  0.00000  0.00000 AR23 H18    42
  41    26 1     0 0     0 0     0 0     0 0     0 0    1.268480   -0.169698    6.242070     1XA   0  0.00000  0.00000 AR23 H19    43
  41    26 1     0 0     0 0     0 0     0 0     0 0    0.406823    1.354840    6.491790     1XA   0  0.00000  0.00000 AR23 H20    44
  41    26 1     0 0     0 0     0 0     0 0     0 0   -0.491186   -0.105596    6.056190     1XA   0  0.00000  0.00000 AR23 H21    45
  41    27 1     0 0     0 0     0 0     0 0     0 0    2.081530    1.886590    3.188620     1XA   0  0.00000  0.00000 AR23 H22    46
  41    27 1     0 0     0 0     0 0     0 0     0 0    1.860590    2.522570    4.814510     1XA   0  0.00000  0.00000 AR23 H23    47
  41    27 1     0 0     0 0     0 0     0 0     0 0    2.772850    1.036790    4.591560     1XA   0  0.00000  0.00000 AR23 H24    48
  41    28 1     0 0     0 0     0 0     0 0     0 0    5.151890    1.297630    1.350160     1XA   0  0.00000  0.00000 AR23 H25    49
  41    28 1     0 0     0 0     0 0     0 0     0 0    4.973930    2.863920    0.572643     1XA   0  0.00000  0.00000 AR23 H26    50
  41    28 1     0 0     0 0     0 0     0 0     0 0    3.544830    2.047030    1.194890     1XA   0  0.00000  0.00000 AR23 H27    51
  41    29 1     0 0     0 0     0 0     0 0     0 0    5.642460    0.566908   -2.300800     1XA   0  0.00000  0.00000 AR23 H28    52
  41    29 1     0 0     0 0     0 0     0 0     0 0    6.216500    1.991830   -1.423800     1XA   0  0.00000  0.00000 AR23 H29    53
  41    29 1     0 0     0 0     0 0     0 0     0 0    6.356680    0.388180   -0.690506     1XA   0  0.00000  0.00000 AR23 H30    54
  41    30 1     0 0     0 0     0 0     0 0     0 0    2.497420    2.309140   -1.166660     1XA   0  0.00000  0.00000 AR23 H31    55
  41    30 1     0 0     0 0     0 0     0 0     0 0    3.984530    3.111510   -1.658110     1XA   0  0.00000  0.00000 AR23 H32    56
  41    30 1     0 0     0 0     0 0     0 0     0 0    3.406570    1.734390   -2.584910     1XA   0  0.00000  0.00000 AR23 H33    57
   28    AR27A phenyl cyclohexane, axial
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.289445    0.260337    0.307837     1XA   0  0.14350  0.14350 AXMC C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.087840   -0.452843    1.657610     1XA   0  0.00000  0.00000 AXMC c2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.373280   -0.914025    2.340030     1XA   0  0.00000  0.00000 AXMC C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.274010   -1.694490    1.391480     1XA   0  0.00000  0.00000 AXMC C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.591400   -0.902774    0.129487     1XA   0  0.00000  0.00000 AXMC c5      5
   3     1 1     5 1    17 1    18 1     0 0     0 0    1.325890   -0.441413   -0.589100     1XA   0  0.00000  0.00000 AXMC C6      6
   2     1 1    19 1    20 2     0 0     0 0     0 0    0.512290    1.762200    0.438272     1XA   0 -0.14350 -0.14350 AXMC C7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.669226    0.150399   -0.220996     1XA   0  0.00000  0.00000 AXMC H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.522723   -1.347890    1.474430     1XA   0  0.00000  0.00000 AXMC H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.491221    0.173917    2.346880     1XA   0  0.00000  0.00000 AXMC H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.117400   -1.547240    3.197940     1XA   0  0.00000  0.00000 AXMC H11    11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.916870   -0.056491    2.748370     1XA   0  0.00000  0.00000 AXMC H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.784070   -2.636850    1.116700     1XA   0  0.00000  0.00000 AXMC H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.205920   -1.959530    1.903660     1XA   0  0.00000  0.00000 AXMC H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.182700   -1.528160   -0.549996     1XA   0  0.00000  0.00000 AXMC H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.223270   -0.044422    0.377622     1XA   0  0.00000  0.00000 AXMC H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.848748   -1.335230   -1.014400     1XA   0  0.00000  0.00000 AXMC H17    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.596570    0.193191   -1.441880     1XA   0  0.00000  0.00000 AXMC H18    18
   2     7 1    21 2    22 1     0 0     0 0     0 0   -0.451424    2.641240   -0.088336     1XA   0 -0.15000 -0.15000 AXMC c20    19
   2     7 2    23 1    24 1     0 0     0 0     0 0    1.636400    2.320050    1.060570     1XA   0 -0.15000 -0.15000 AXMC c21    20
   2    19 2    25 1    26 1     0 0     0 0     0 0   -0.295150    4.026260    0.004837     1XA   0 -0.15000 -0.15000 AXMC c22    21
  41    19 1     0 0     0 0     0 0     0 0     0 0   -1.340700    2.252370   -0.580389     1XA   0  0.15000  0.15000 AXMC H3     22
  41    20 1     0 0     0 0     0 0     0 0     0 0    2.412550    1.693260    1.485080     1XA   0  0.15000  0.15000 AXMC H4     23
   2    20 1    26 2    27 1     0 0     0 0     0 0    1.793760    3.706290    1.154350     1XA   0 -0.15000 -0.15000 AXMC c23    24
  41    21 1     0 0     0 0     0 0     0 0     0 0   -1.052470    4.686530   -0.409157     1XA   0  0.15000  0.15000 AXMC H5     25
   2    21 1    24 2    28 1     0 0     0 0     0 0    0.828844    4.559180    0.626958     1XA   0 -0.15000 -0.15000 AXMC c201   26
  41    24 1     0 0     0 0     0 0     0 0     0 0    2.673770    4.118390    1.641410     1XA   0  0.15000  0.15000 AXMC H21    27
  41    26 1     0 0     0 0     0 0     0 0     0 0    0.953070    5.635900    0.700910     1XA   0  0.15000  0.15000 AXMC H7     28
   28    AR27B phenyl cyclohexane, equatorial
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.150925    0.168234    0.231071     1XA   0  0.14350  0.14350 AXMC C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0   -0.019685   -0.550030    1.581110     1XA   0  0.00000  0.00000 AXMC c2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.315350   -0.693201    2.310020     1XA   0  0.00000  0.00000 AXMC C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.360150   -1.386620    1.440550     1XA   0  0.00000  0.00000 AXMC C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.534110   -0.681942    0.098325     1XA   0  0.00000  0.00000 AXMC c5      5
   3     1 1     5 1    17 1    18 1     0 0     0 0    1.204180   -0.538724   -0.639846     1XA   0  0.00000  0.00000 AXMC C6      6
   2     1 1    19 1    20 2     0 0     0 0     0 0   -1.172660    0.323786   -0.497499     1XA   0 -0.14350 -0.14350 AXMC C7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.537729    1.174180    0.449341     1XA   0  0.00000  0.00000 AXMC H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.451516   -1.548390    1.436150     1XA   0  0.00000  0.00000 AXMC H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.721892    0.004362    2.216080     1XA   0  0.00000  0.00000 AXMC H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.170150   -1.261820    3.235480     1XA   0  0.00000  0.00000 AXMC H11    11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.681390    0.299559    2.599450     1XA   0  0.00000  0.00000 AXMC H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    2.059270   -2.427570    1.269450     1XA   0  0.00000  0.00000 AXMC H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.319640   -1.414270    1.969140     1XA   0  0.00000  0.00000 AXMC H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    3.241360   -1.242690   -0.523171     1XA   0  0.00000  0.00000 AXMC H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.970040    0.311464    0.260926     1XA   0  0.00000  0.00000 AXMC H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.855261   -1.536320   -0.935277     1XA   0  0.00000  0.00000 AXMC H17    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    1.363490    0.023628   -1.568290     1XA   0  0.00000  0.00000 AXMC H18    18
   2     7 1    21 2    22 1     0 0     0 0     0 0   -1.673430    1.606640   -0.766919     1XA   0 -0.15000 -0.15000 AXMC c20    19
   2     7 2    23 1    24 1     0 0     0 0     0 0   -1.920680   -0.787536   -0.915357     1XA   0 -0.15000 -0.15000 AXMC c21    20
   2    19 2    25 1    26 1     0 0     0 0     0 0   -2.888140    1.773110   -1.435440     1XA   0 -0.15000 -0.15000 AXMC c22    21
  41    19 1     0 0     0 0     0 0     0 0     0 0   -1.119710    2.490230   -0.457291     1XA   0  0.15000  0.15000 AXMC H3     22
  41    20 1     0 0     0 0     0 0     0 0     0 0   -1.563890   -1.796740   -0.723882     1XA   0  0.15000  0.15000 AXMC H4     23
   2    20 1    26 2    27 1     0 0     0 0     0 0   -3.135270   -0.619914   -1.583810     1XA   0 -0.15000 -0.15000 AXMC c23    24
  41    21 1     0 0     0 0     0 0     0 0     0 0   -3.263260    2.772940   -1.637060     1XA   0  0.15000  0.15000 AXMC H5     25
   2    21 1    24 2    28 1     0 0     0 0     0 0   -3.618750    0.660010   -1.843710     1XA   0 -0.15000 -0.15000 AXMC c201   26
  41    24 1     0 0     0 0     0 0     0 0     0 0   -3.703570   -1.490100   -1.901420     1XA   0  0.15000  0.15000 AXMC H21    27
  41    26 1     0 0     0 0     0 0     0 0     0 0   -4.563840    0.789850   -2.363830     1XA   0  0.15000  0.15000 AXMC H7     28
   11    HL11A 1,3-dichloropropane, Cl-C-C-C both gauche(+)
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.025241    0.075627    0.043846     1XA   0  0.29000  0.29000 HL10 C1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.026509    0.062862    1.568810     1XA   0  0.00000  0.00000 HL10 C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.409190   -0.009489    2.208050     1XA   0  0.29000  0.29000 HL10 C3      3
  57     3 1     0 0     0 0     0 0     0 0     0 0    2.226540   -1.545930    1.836650     1XA   0 -0.29000 -0.29000 HL10 CL1     4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.540039   -0.791421   -0.378578     1XA   0  0.00000  0.00000 HL10 H1      5
  57     1 1     0 0     0 0     0 0     0 0     0 0    0.795703    1.543580   -0.602806     1XA   0 -0.29000 -0.29000 HL10 Cl2     6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.004610    0.066171   -0.326159     1XA   0  0.00000  0.00000 HL10 H3      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.482275    0.962824    1.936570     1XA   0  0.00000  0.00000 HL10 H4      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.573590   -0.789269    1.912020     1XA   0  0.00000  0.00000 HL10 H5      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.059380    0.807309    1.883520     1XA   0  0.00000  0.00000 HL10 H6     10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.317690    0.048336    3.297030     1XA   0  0.00000  0.00000 HL10 H7     11
   11    HL11B 1,3-dichloropropane, one Cl-C-C-C gauche, one anti
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.030521    0.078209    0.071368     1XA   0  0.29000  0.29000 HL10 C1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.005689    0.038865    1.593880     1XA   0  0.00000  0.00000 HL10 C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.400650    0.003438    2.205130     1XA   0  0.29000  0.29000 HL10 C3      3
  57     3 1     0 0     0 0     0 0     0 0     0 0    2.273470   -1.488870    1.790720     1XA   0 -0.29000 -0.29000 HL10 CL1     4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.437096   -0.842472   -0.355333     1XA   0  0.00000  0.00000 HL10 H1      5
  57     1 1     0 0     0 0     0 0     0 0     0 0   -1.622560    0.267328   -0.563962     1XA   0 -0.29000 -0.29000 HL10 Cl2     6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.621083    0.924124   -0.292909     1XA   0  0.00000  0.00000 HL10 H3      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.507174    0.932143    1.972320     1XA   0  0.00000  0.00000 HL10 H4      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.573908   -0.826747    1.938340     1XA   0  0.00000  0.00000 HL10 H5      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.002870    0.850794    1.863240     1XA   0  0.00000  0.00000 HL10 H6     10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.335190    0.049580    3.296320     1XA   0  0.00000  0.00000 HL10 H7     11
   11    HL11C 1,3-dichloropropane, both Cl-C-C-C anti 
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.033120    0.084619    0.083321     1XA   0  0.29000  0.29000 HL10 C1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0   -0.027149    0.067665    1.603540     1XA   0  0.00000  0.00000 HL10 C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.373690   -0.026544    2.189840     1XA   0  0.29000  0.29000 HL10 C3      3
  57     3 1     0 0     0 0     0 0     0 0     0 0    1.304770   -0.046446    3.966150     1XA   0 -0.29000 -0.29000 HL10 CL1     4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.494629   -0.828603   -0.304485     1XA   0  0.00000  0.00000 HL10 H1      5
  57     1 1     0 0     0 0     0 0     0 0     0 0   -1.603070    0.194678   -0.603104     1XA   0 -0.29000 -0.29000 HL10 Cl2     6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.603787    0.944513   -0.280383     1XA   0  0.00000  0.00000 HL10 H3      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.521031    0.978040    1.965880     1XA   0  0.00000  0.00000 HL10 H4      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.629553   -0.784745    1.941920     1XA   0  0.00000  0.00000 HL10 H5      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.985870    0.829908    1.891360     1XA   0  0.00000  0.00000 HL10 H6     10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.876710   -0.943208    1.867260     1XA   0  0.00000  0.00000 HL10 H7     11
   18    HL12A Fluorocyclohexane, axial
   3     2 1     6 1     7 1     8 1     0 0     0 0   -0.007784   -0.011478    0.005176     1XA   0  0.00000  0.00000 CYHE C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0   -0.012146   -0.010958    1.532520     1XA   0  0.00000  0.00000 CYHE C2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.401660   -0.044187    2.100330     1XA   0  0.34000  0.34000 CYHE C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.226690   -1.192910    1.532760     1XA   0  0.00000  0.00000 CYHE C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.224060   -1.189730    0.005412     1XA   0  0.00000  0.00000 CYHE C5      5
   3     1 1     5 1    17 1    18 1     0 0     0 0    0.804661   -1.175560   -0.554945     1XA   0  0.00000  0.00000 CYHE C6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.412022    0.934258   -0.359223     1XA   0  0.00000  0.00000 CYHE H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.037300   -0.067250   -0.366081     1XA   0  0.00000  0.00000 CYHE H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.574178   -0.879678    1.895660     1XA   0  0.00000  0.00000 CYHE H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.528769    0.888579    1.885430     1XA   0  0.00000  0.00000 CYHE H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.369590   -0.104714    3.192840     1XA   0  0.00000  0.00000 CYHE H11    11
  56     3 1     0 0     0 0     0 0     0 0     0 0    2.020580    1.128100    1.781690     1XA   0 -0.34000 -0.34000 CYHE F12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.826340   -2.146980    1.895910     1XA   0  0.00000  0.00000 CYHE H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.260820   -1.112050    1.885830     1XA   0  0.00000  0.00000 CYHE H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.758790   -2.071320   -0.365679     1XA   0  0.00000  0.00000 CYHE H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.768230   -0.309651   -0.358973     1XA   0  0.00000  0.00000 CYHE H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.305560   -2.120900   -0.308886     1XA   0  0.00000  0.00000 CYHE H17    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.840485   -1.107920   -1.648070     1XA   0  0.00000  0.00000 CYHE H18    18
   18    HL12B Fluorocyclohexane, equatorial
   3     2 1     6 1     7 1     8 1     0 0     0 0   -0.008644   -0.007361   -0.015385     1XA   0  0.00000  0.00000 CYHE C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.006151    0.014116    1.509450     1XA   0  0.00000  0.00000 CYHE C2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.428240    0.006137    2.054650     1XA   0  0.34000  0.34000 CYHE C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.237080   -1.163660    1.509690     1XA   0  0.00000  0.00000 CYHE C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.227940   -1.188120   -0.015148     1XA   0  0.00000  0.00000 CYHE C5      5
   3     1 1     5 1    17 1    18 1     0 0     0 0    0.804359   -1.176130   -0.568334     1XA   0  0.00000  0.00000 CYHE C6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.402710    0.935125   -0.397287     1XA   0  0.00000  0.00000 CYHE H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.041850   -0.073980   -0.374149     1XA   0  0.00000  0.00000 CYHE H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.539578   -0.853301    1.901340     1XA   0  0.00000  0.00000 CYHE H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.524989    0.898215    1.880160     1XA   0  0.00000  0.00000 CYHE H10    10
  56     3 1     0 0     0 0     0 0     0 0     0 0    1.374060   -0.096213    3.410370     1XA   0 -0.34000 -0.34000 CYHE F11    11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.927740    0.952241    1.817780     1XA   0  0.00000  0.00000 CYHE H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.828600   -2.103530    1.901590     1XA   0  0.00000  0.00000 CYHE H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.266640   -1.103500    1.880570     1XA   0  0.00000  0.00000 CYHE H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.755800   -2.078870   -0.373746     1XA   0  0.00000  0.00000 CYHE H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.774200   -0.316856   -0.397036     1XA   0  0.00000  0.00000 CYHE H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.306513   -2.119100   -0.310524     1XA   0  0.00000  0.00000 CYHE H17    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.834334   -1.119570   -1.662270     1XA   0  0.00000  0.00000 CYHE H18    18
   18    HL13A Chlorocyclohexane, axial
   3     2 1     6 1     7 1     8 1     0 0     0 0   -0.017299   -0.024365   -0.003515     1XA   0  0.00000  0.00000 CYHE C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0   -0.016005   -0.019323    1.525330     1XA   0  0.00000  0.00000 CYHE C2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.392630   -0.061299    2.123360     1XA   0  0.29000  0.29000 CYHE C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.221960   -1.200810    1.525570     1XA   0  0.00000  0.00000 CYHE C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.218780   -1.204860   -0.003278     1XA   0  0.00000  0.00000 CYHE C5      5
   3     1 1     5 1    17 1    18 1     0 0     0 0    0.799315   -1.185680   -0.563099     1XA   0  0.00000  0.00000 CYHE C6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.384671    0.922572   -0.382605     1XA   0  0.00000  0.00000 CYHE H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.048970   -0.094666   -0.366996     1XA   0  0.00000  0.00000 CYHE H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.570489   -0.899518    1.876130     1XA   0  0.00000  0.00000 CYHE H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.564220    0.856825    1.891950     1XA   0  0.00000  0.00000 CYHE H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.323150   -0.192681    3.208230     1XA   0  0.00000  0.00000 CYHE H11    11
  57     3 1     0 0     0 0     0 0     0 0     0 0    2.221650    1.508970    1.875790     1XA   0 -0.29000 -0.29000 CYHE Cl12   12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.807880   -2.155130    1.876380     1XA   0  0.00000  0.00000 CYHE H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.254590   -1.159240    1.892350     1XA   0  0.00000  0.00000 CYHE H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.742730   -2.096420   -0.366596     1XA   0  0.00000  0.00000 CYHE H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.774010   -0.338832   -0.382353     1XA   0  0.00000  0.00000 CYHE H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.299988   -2.131450   -0.318610     1XA   0  0.00000  0.00000 CYHE H17    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.834943   -1.118410   -1.656290     1XA   0  0.00000  0.00000 CYHE H18    18
   18    HL13B Chlorocyclohexane, equatorial
   3     2 1     6 1     7 1     8 1     0 0     0 0   -0.008892   -0.012056   -0.034269     1XA   0  0.00000  0.00000 CYHE C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.002806    0.013534    1.493087     1XA   0  0.00000  0.00000 CYHE C2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.432342    0.012900    2.035358     1XA   0  0.29000  0.29000 CYHE C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.239316   -1.167193    1.493302     1XA   0  0.00000  0.00000 CYHE C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.225085   -1.191444   -0.034054     1XA   0  0.00000  0.00000 CYHE C5      5
   3     1 1     5 1    17 1    18 1     0 0     0 0    0.801199   -1.183179   -0.583952     1XA   0  0.00000  0.00000 CYHE C6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.404229    0.929065   -0.417688     1XA   0  0.00000  0.00000 CYHE H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.041960   -0.077435   -0.393890     1XA   0  0.00000  0.00000 CYHE H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.545337   -0.860184    1.868984     1XA   0  0.00000  0.00000 CYHE H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.535177    0.902515    1.843679     1XA   0  0.00000  0.00000 CYHE H10    10
  57     3 1     0 0     0 0     0 0     0 0     0 0    1.404523   -0.039378    3.820697     1XA   0 -0.29000 -0.29000 CYHE Cl11   11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.927686    0.951094    1.760211     1XA   0  0.00000  0.00000 CYHE H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.826972   -2.112600    1.869218     1XA   0  0.00000  0.00000 CYHE H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.276776   -1.109943    1.844043     1XA   0  0.00000  0.00000 CYHE H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.753880   -2.081387   -0.393524     1XA   0  0.00000  0.00000 CYHE H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.769249   -0.319509   -0.417459     1XA   0  0.00000  0.00000 CYHE H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.303918   -2.125038   -0.321245     1XA   0  0.00000  0.00000 CYHE H17    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.828857   -1.131044   -1.678159     1XA   0  0.00000  0.00000 CYHE H18    18
   18    HL14A Bromocyclohexane, axial
   3     2 1     6 1     7 1     8 1     0 0     0 0   -0.017317   -0.031092   -0.010657     1XA   0  0.00000  0.00000 CYHE C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0   -0.022913   -0.012463    1.518040     1XA   0  0.00000  0.00000 CYHE C2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.372310   -0.099784    2.131770     1XA   0  0.23000  0.23000 CYHE C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.231520   -1.202650    1.518280     1XA   0  0.00000  0.00000 CYHE C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.213240   -1.208670   -0.010421     1XA   0  0.00000  0.00000 CYHE C5      5
   3     1 1     5 1    17 1    18 1     0 0     0 0    0.790557   -1.202270   -0.558851     1XA   0  0.00000  0.00000 CYHE C6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.393841    0.909381   -0.395890     1XA   0  0.00000  0.00000 CYHE H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.048330   -0.094704   -0.377405     1XA   0  0.00000  0.00000 CYHE H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.605946   -0.874918    1.866950     1XA   0  0.00000  0.00000 CYHE H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.552717    0.880710    1.870310     1XA   0  0.00000  0.00000 CYHE H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.292470   -0.250797    3.213770     1XA   0  0.00000  0.00000 CYHE H11    11
  58     3 1     0 0     0 0     0 0     0 0     0 0    2.285090    1.629170    1.969900     1XA   0 -0.23000 -0.23000 CYHE Br12   12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.848190   -2.170530    1.867210     1XA   0  0.00000  0.00000 CYHE H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.267830   -1.136280    1.870710     1XA   0  0.00000  0.00000 CYHE H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.742340   -2.095920   -0.377004     1XA   0  0.00000  0.00000 CYHE H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.757950   -0.338705   -0.395640     1XA   0  0.00000  0.00000 CYHE H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.293291   -2.144130   -0.296201     1XA   0  0.00000  0.00000 CYHE H17    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.817904   -1.150690   -1.653140     1XA   0  0.00000  0.00000 CYHE H18    18
   18    HL14B Bromocyclohexane, equatorial
   3     2 1     6 1     7 1     8 1     0 0     0 0   -0.011062   -0.013771   -0.045130     1XA   0  0.00000  0.00000 CYHE C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.005166    0.020464    1.481820     1XA   0  0.00000  0.00000 CYHE C2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.434410    0.017820    2.015080     1XA   0  0.23000  0.23000 CYHE C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.242880   -1.160890    1.482060     1XA   0  0.00000  0.00000 CYHE C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.224020   -1.193740   -0.044892     1XA   0  0.00000  0.00000 CYHE C5      5
   3     1 1     5 1    17 1    18 1     0 0     0 0    0.798018   -1.188150   -0.590403     1XA   0  0.00000  0.00000 CYHE C6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.401046    0.925152   -0.435022     1XA   0  0.00000  0.00000 CYHE H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.045090   -0.081199   -0.401556     1XA   0  0.00000  0.00000 CYHE H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.547594   -0.847465    1.864850     1XA   0  0.00000  0.00000 CYHE H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.531225    0.910934    1.831560     1XA   0  0.00000  0.00000 CYHE H10    10
  58     3 1     0 0     0 0     0 0     0 0     0 0    1.394580   -0.057228    3.967870     1XA   0 -0.23000 -0.23000 CYHE Br11   11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.933040    0.962270    1.770050     1XA   0  0.00000  0.00000 CYHE H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.837950   -2.106860    1.865100     1XA   0  0.00000  0.00000 CYHE H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.280670   -1.101480    1.831970     1XA   0  0.00000  0.00000 CYHE H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.751680   -2.085620   -0.401153     1XA   0  0.00000  0.00000 CYHE H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.766910   -0.323859   -0.434771     1XA   0  0.00000  0.00000 CYHE H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.301562   -2.128480   -0.320735     1XA   0  0.00000  0.00000 CYHE H17    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.822367   -1.142250   -1.684970     1XA   0  0.00000  0.00000 CYHE H18    18
   18    HL15A 1,2-difluorocyclohexane, diaxial
   3     2 1     6 1     7 1     8 1     0 0     0 0   -0.004937   -0.006574   -0.017113     1XA   0  0.00000  0.00000 CYHE C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.010600    0.021703    1.509750     1XA   0  0.00000  0.00000 CYHE C2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.433280    0.017129    2.058410     1XA   0  0.34000  0.34000 CYHE C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.265400   -1.128270    1.495640     1XA   0  0.34000  0.34000 CYHE C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.236500   -1.169030   -0.028363     1XA   0  0.00000  0.00000 CYHE C5      5
   3     1 1     5 1    17 1    18 1     0 0     0 0    0.806772   -1.176780   -0.565159     1XA   0  0.00000  0.00000 CYHE C6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.404238    0.934531   -0.404751     1XA   0  0.00000  0.00000 CYHE H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.038880   -0.075734   -0.373489     1XA   0  0.00000  0.00000 CYHE H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.535766   -0.847130    1.895830     1XA   0  0.00000  0.00000 CYHE H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.512586    0.920974    1.853570     1XA   0  0.00000  0.00000 CYHE H10    10
  56     3 1     0 0     0 0     0 0     0 0     0 0    2.027600    1.198580    1.723850     1XA   0 -0.34000 -0.34000 CYHE F11    11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.403550   -0.039607    3.151330     1XA   0  0.00000  0.00000 CYHE H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.301500   -1.046450    1.839690     1XA   0  0.00000  0.00000 CYHE H13    13
  56     4 1     0 0     0 0     0 0     0 0     0 0    1.767190   -2.307320    1.967430     1XA   0 -0.34000 -0.34000 CYHE F14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.753220   -2.068460   -0.381425     1XA   0  0.00000  0.00000 CYHE H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.771850   -0.300468   -0.430180     1XA   0  0.00000  0.00000 CYHE H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.318067   -2.119860   -0.291078     1XA   0  0.00000  0.00000 CYHE H17    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.824392   -1.132950   -1.659970     1XA   0  0.00000  0.00000 CYHE H18    18
   18    HL15B 1,2-difluorocyclohexane, diequatorial 
   3     2 1     6 1     7 1     8 1     0 0     0 0   -0.012631    0.002327   -0.026718     1XA   0  0.00000  0.00000 CYHE C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0   -0.007546    0.021671    1.497550     1XA   0  0.00000  0.00000 CYHE C2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.407350   -0.006511    2.062020     1XA   0  0.34000  0.34000 CYHE C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.220190   -1.170450    1.505030     1XA   0  0.34000  0.34000 CYHE C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.203300   -1.199470   -0.018204     1XA   0  0.00000  0.00000 CYHE C5      5
   3     1 1     5 1    17 1    18 1     0 0     0 0    0.783183   -1.180950   -0.572032     1XA   0  0.00000  0.00000 CYHE C6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.417185    0.937737   -0.405559     1XA   0  0.00000  0.00000 CYHE H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.044450   -0.047132   -0.392183     1XA   0  0.00000  0.00000 CYHE H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.568726   -0.839050    1.882680     1XA   0  0.00000  0.00000 CYHE H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.531314    0.911420    1.865420     1XA   0  0.00000  0.00000 CYHE H10    10
  56     3 1     0 0     0 0     0 0     0 0     0 0    1.314490   -0.134086    3.416950     1XA   0 -0.34000 -0.34000 CYHE F11    11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.922200    0.940221    1.865650     1XA   0  0.00000  0.00000 CYHE H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.851890   -2.117100    1.915090     1XA   0  0.00000  0.00000 CYHE H13    13
  56     4 1     0 0     0 0     0 0     0 0     0 0    3.517560   -1.042180    1.906400     1XA   0 -0.34000 -0.34000 CYHE F14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.735480   -2.089210   -0.373811     1XA   0  0.00000  0.00000 CYHE H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.764400   -0.338747   -0.403445     1XA   0  0.00000  0.00000 CYHE H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.275293   -2.116410   -0.307030     1XA   0  0.00000  0.00000 CYHE H17    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.813919   -1.132070   -1.666260     1XA   0  0.00000  0.00000 CYHE H18    18
   18    HL16B 1,2-dichlorocyclohexane, diaxial
   3     2 1     6 1     7 1     8 1     0 0     0 0   -0.022295   -0.012879   -0.031398     1XA   0  0.00000  0.00000 CYHE C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.003127    0.027211    1.496700     1XA   0  0.00000  0.00000 CYHE C2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.424340    0.011688    2.073240     1XA   0  0.29000  0.29000 CYHE C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.283680   -1.121470    1.491530     1XA   0  0.29000  0.29000 CYHE C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.226800   -1.175610   -0.040239     1XA   0  0.00000  0.00000 CYHE C5      5
   3     1 1     5 1    17 1    18 1     0 0     0 0    0.798545   -1.173510   -0.585613     1XA   0  0.00000  0.00000 CYHE C6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.360900    0.930929   -0.436968     1XA   0  0.00000  0.00000 CYHE H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.058950   -0.101502   -0.376407     1XA   0  0.00000  0.00000 CYHE H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.550014   -0.840013    1.878550     1XA   0  0.00000  0.00000 CYHE H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.542003    0.911794    1.848200     1XA   0  0.00000  0.00000 CYHE H10    10
  57     3 1     0 0     0 0     0 0     0 0     0 0    2.216800    1.599210    1.762380     1XA   0 -0.29000 -0.29000 CYHE Cl11   11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.372630   -0.071561    3.164320     1XA   0  0.00000  0.00000 CYHE H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.325370   -1.012350    1.812520     1XA   0  0.00000  0.00000 CYHE H13    13
  57     4 1     0 0     0 0     0 0     0 0     0 0    1.748560   -2.702270    2.169460     1XA   0 -0.29000 -0.29000 CYHE Cl14   14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.758320   -2.060550   -0.411147     1XA   0  0.00000  0.00000 CYHE H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.759420   -0.308925   -0.451360     1XA   0  0.00000  0.00000 CYHE H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.302912   -2.120250   -0.340418     1XA   0  0.00000  0.00000 CYHE H17    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.826318   -1.111250   -1.679640     1XA   0  0.00000  0.00000 CYHE H18    18
   18    HL16A 1,2-dichlorocyclohexane, diequatorial
   3     2 1     6 1     7 1     8 1     0 0     0 0   -0.025366    0.004908   -0.053794     1XA   0  0.00000  0.00000 CYHE C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0   -0.027797    0.022434    1.471950     1XA   0  0.00000  0.00000 CYHE C2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.394290    0.001451    2.041980     1XA   0  0.29000  0.29000 CYHE C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.205920   -1.180300    1.485200     1XA   0  0.29000  0.29000 CYHE C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.186700   -1.200820   -0.046763     1XA   0  0.00000  0.00000 CYHE C5      5
   3     1 1     5 1    17 1    18 1     0 0     0 0    0.762620   -1.182840   -0.594363     1XA   0  0.00000  0.00000 CYHE C6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.411463    0.937981   -0.430319     1XA   0  0.00000  0.00000 CYHE H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.056130   -0.037822   -0.423300     1XA   0  0.00000  0.00000 CYHE H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.592651   -0.846119    1.835540     1XA   0  0.00000  0.00000 CYHE H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.560567    0.915881    1.819800     1XA   0  0.00000  0.00000 CYHE H10    10
  57     3 1     0 0     0 0     0 0     0 0     0 0    1.284230   -0.063495    3.832230     1XA   0 -0.29000 -0.29000 CYHE Cl11   11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.892200    0.947307    1.797170     1XA   0  0.00000  0.00000 CYHE H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.797920   -2.126180    1.861140     1XA   0  0.00000  0.00000 CYHE H13    13
  57     4 1     0 0     0 0     0 0     0 0     0 0    3.915540   -1.115860    2.027760     1XA   0 -0.29000 -0.29000 CYHE Cl14   14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.703010   -2.094260   -0.418632     1XA   0  0.00000  0.00000 CYHE H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.729610   -0.332259   -0.442362     1XA   0  0.00000  0.00000 CYHE H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.253774   -2.115890   -0.322866     1XA   0  0.00000  0.00000 CYHE H17    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.789438   -1.139790   -1.689020     1XA   0  0.00000  0.00000 CYHE H18    18
   18    HL17B 1,2-dibromocyclohexane, diaxial
   3     2 1     6 1     7 1     8 1     0 0     0 0   -0.016083   -0.003661   -0.045682     1XA   0  0.00000  0.00000 CYHE C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0   -0.007072    0.038468    1.481340     1XA   0  0.00000  0.00000 CYHE C2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.397240   -0.022136    2.084580     1XA   0  0.23000  0.23000 CYHE C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.303580   -1.086860    1.468860     1XA   0  0.23000  0.23000 CYHE C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.215920   -1.187450   -0.054911     1XA   0  0.00000  0.00000 CYHE C5      5
   3     1 1     5 1    17 1    18 1     0 0     0 0    0.782796   -1.183960   -0.583861     1XA   0  0.00000  0.00000 CYHE C6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.391899    0.929850   -0.450531     1XA   0  0.00000  0.00000 CYHE H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.050840   -0.071030   -0.401185     1XA   0  0.00000  0.00000 CYHE H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.585342   -0.818091    1.850750     1XA   0  0.00000  0.00000 CYHE H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.540998    0.933848    1.822290     1XA   0  0.00000  0.00000 CYHE H10    10
  58     3 1     0 0     0 0     0 0     0 0     0 0    2.258860    1.741380    1.883530     1XA   0 -0.23000 -0.23000 CYHE Br11   11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.325190   -0.138028    3.172020     1XA   0  0.00000  0.00000 CYHE H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.348290   -0.944909    1.768100     1XA   0  0.00000  0.00000 CYHE H13    13
  58     4 1     0 0     0 0     0 0     0 0     0 0    1.852250   -2.839380    2.254840     1XA   0 -0.23000 -0.23000 CYHE Br14   14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.734120   -2.083250   -0.418289     1XA   0  0.00000  0.00000 CYHE H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.745020   -0.332206   -0.494424     1XA   0  0.00000  0.00000 CYHE H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.279749   -2.120020   -0.314540     1XA   0  0.00000  0.00000 CYHE H17    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.799887   -1.143860   -1.679190     1XA   0  0.00000  0.00000 CYHE H18    18
   18    HL17A 1,2-dibromocyclohexane, diequatorial
   3     2 1     6 1     7 1     8 1     0 0     0 0   -0.023445    0.015389   -0.074750     1XA   0  0.00000  0.00000 CYHE C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0   -0.031790    0.041087    1.449920     1XA   0  0.00000  0.00000 CYHE C2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.384810   -0.004702    2.029110     1XA   0  0.23000  0.23000 CYHE C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.197610   -1.173930    1.471460     1XA   0  0.23000  0.23000 CYHE C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.167390   -1.219480   -0.058678     1XA   0  0.00000  0.00000 CYHE C5      5
   3     1 1     5 1    17 1    18 1     0 0     0 0    0.742002   -1.193540   -0.599922     1XA   0  0.00000  0.00000 CYHE C6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.434132    0.936597   -0.455652     1XA   0  0.00000  0.00000 CYHE H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.053250   -0.009510   -0.448479     1XA   0  0.00000  0.00000 CYHE H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.619497   -0.813036    1.812380     1XA   0  0.00000  0.00000 CYHE H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.552143    0.943497    1.794100     1XA   0  0.00000  0.00000 CYHE H10    10
  58     3 1     0 0     0 0     0 0     0 0     0 0    1.205270   -0.156566    3.984340     1XA   0 -0.23000 -0.23000 CYHE Br11   11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.889850    0.953287    1.860050     1XA   0  0.00000  0.00000 CYHE H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.857920   -2.131950    1.881590     1XA   0  0.00000  0.00000 CYHE H13    13
  58     4 1     0 0     0 0     0 0     0 0     0 0    4.086340   -1.022360    2.008070     1XA   0 -0.23000 -0.23000 CYHE Br14   14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.675760   -2.121890   -0.420324     1XA   0  0.00000  0.00000 CYHE H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.717260   -0.365349   -0.476302     1XA   0  0.00000  0.00000 CYHE H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.221780   -2.114740   -0.310350     1XA   0  0.00000  0.00000 CYHE H17    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.764181   -1.168470   -1.695220     1XA   0  0.00000  0.00000 CYHE H18    18
   18    HL18B 1,4-difluorocyclohexane, diaxial
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.001106    0.012736   -0.000356     1XA   0  0.00000  0.00000 CYHE C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0   -0.010421   -0.008786    1.528070     1XA   0  0.00000  0.00000 CYHE C2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.401790   -0.044526    2.098050     1XA   0  0.34000  0.34000 CYHE C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.227980   -1.190520    1.528310     1XA   0  0.00000  0.00000 CYHE C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.239510   -1.169000   -0.000113     1XA   0  0.00000  0.00000 CYHE C5      5
   3     1 1     5 1    17 1    18 1     0 0     0 0    0.827297   -1.133260   -0.570093     1XA   0  0.34000  0.34000 CYHE C6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.407036    0.969045   -0.351107     1XA   0  0.00000  0.00000 CYHE H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.030240   -0.061369   -0.362999     1XA   0  0.00000  0.00000 CYHE H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.571160   -0.883366    1.878800     1XA   0  0.00000  0.00000 CYHE H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.531040    0.884654    1.890540     1XA   0  0.00000  0.00000 CYHE H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.370770   -0.103054    3.190590     1XA   0  0.00000  0.00000 CYHE H11    11
  56     3 1     0 0     0 0     0 0     0 0     0 0    2.020230    1.126850    1.772680     1XA   0 -0.34000 -0.34000 CYHE F12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.822050   -2.146830    1.879060     1XA   0  0.00000  0.00000 CYHE H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.259320   -1.116410    1.890950     1XA   0  0.00000  0.00000 CYHE H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.760120   -2.062440   -0.362588     1XA   0  0.00000  0.00000 CYHE H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.800250   -0.294417   -0.350848     1XA   0  0.00000  0.00000 CYHE H16    16
  56     6 1     0 0     0 0     0 0     0 0     0 0    0.208852   -2.304630   -0.244720     1XA   0 -0.34000 -0.34000 CYHE F17    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.858314   -1.074730   -1.662630     1XA   0  0.00000  0.00000 CYHE H18    18
   18    HL18A 1,4-difluorocyclohexane, diequatorial
   3     2 1     6 1     7 1     8 1     0 0     0 0   -0.011194   -0.016529    0.002289     1XA   0  0.00000  0.00000 CYHE C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.006808    0.017881    1.525420     1XA   0  0.00000  0.00000 CYHE C2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.431150    0.011090    2.068020     1XA   0  0.34000  0.34000 CYHE C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.240280   -1.161250    1.525660     1XA   0  0.00000  0.00000 CYHE C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.222280   -1.195660    0.002530     1XA   0  0.00000  0.00000 CYHE C5      5
   3     1 1     5 1    17 1    18 1     0 0     0 0    0.797931   -1.188870   -0.540070     1XA   0  0.34000  0.34000 CYHE C6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.393311    0.921479   -0.398093     1XA   0  0.00000  0.00000 CYHE H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.042520   -0.081341   -0.362756     1XA   0  0.00000  0.00000 CYHE H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.539633   -0.845193    1.925790     1XA   0  0.00000  0.00000 CYHE H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.521473    0.906067    1.890300     1XA   0  0.00000  0.00000 CYHE H10    10
  56     3 1     0 0     0 0     0 0     0 0     0 0    1.377670   -0.089932    3.423190     1XA   0 -0.34000 -0.34000 CYHE F11    11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.930350    0.956605    1.828300     1XA   0  0.00000  0.00000 CYHE H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.835770   -2.099260    1.926040     1XA   0  0.00000  0.00000 CYHE H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.271600   -1.096440    1.890710     1XA   0  0.00000  0.00000 CYHE H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.750560   -2.083850   -0.362346     1XA   0  0.00000  0.00000 CYHE H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.768720   -0.332587   -0.397836     1XA   0  0.00000  0.00000 CYHE H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.298732   -2.134390   -0.300348     1XA   0  0.00000  0.00000 CYHE H17    17
  56     6 1     0 0     0 0     0 0     0 0     0 0    0.851411   -1.087850   -1.895240     1XA   0 -0.34000 -0.34000 CYHE F18    18
   18    HL19B 1,4-dichlorocyclohexane, diaxial
   3     2 1     6 1     7 1     8 1     0 0     0 0   -0.004055    0.005453   -0.002200     1XA   0  0.00000  0.00000 CYHE C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0   -0.007520   -0.000787    1.529890     1XA   0  0.00000  0.00000 CYHE C2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.399190   -0.050011    2.131420     1XA   0  0.29000  0.29000 CYHE C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.233410   -1.183870    1.530140     1XA   0  0.00000  0.00000 CYHE C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.236880   -1.177630   -0.001952     1XA   0  0.00000  0.00000 CYHE C5      5
   3     1 1     5 1    17 1    18 1     0 0     0 0    0.830166   -1.128400   -0.603481     1XA   0  0.29000  0.29000 CYHE C6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.396789    0.963108   -0.356954     1XA   0  0.00000  0.00000 CYHE H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.036680   -0.043993   -0.368948     1XA   0  0.00000  0.00000 CYHE H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.572247   -0.871921    1.884630     1XA   0  0.00000  0.00000 CYHE H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.549217    0.879809    1.896460     1XA   0  0.00000  0.00000 CYHE H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.328470   -0.183734    3.215840     1XA   0  0.00000  0.00000 CYHE H11    11
  57     3 1     0 0     0 0     0 0     0 0     0 0    2.228810    1.521370    1.886470     1XA   0 -0.29000 -0.29000 CYHE Cl12   12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.832570   -2.141520    1.884890     1XA   0  0.00000  0.00000 CYHE H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.266040   -1.134420    1.896890     1XA   0  0.00000  0.00000 CYHE H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.778570   -2.058220   -0.368525     1XA   0  0.00000  0.00000 CYHE H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.801600   -0.306492   -0.356688     1XA   0  0.00000  0.00000 CYHE H16    16
  57     6 1     0 0     0 0     0 0     0 0     0 0    0.000544   -2.699780   -0.358532     1XA   0 -0.29000 -0.29000 CYHE Cl17   17
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.900884   -0.994679   -1.687910     1XA   0  0.00000  0.00000 CYHE H18    18
   18    HL19A 1,4-dichlorocyclohexane, diequatorual
   3     2 1     6 1     7 1     8 1     0 0     0 0   -0.012547   -0.016169   -0.000391     1XA   0  0.00000  0.00000 CYHE C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.005549    0.018430    1.528070     1XA   0  0.00000  0.00000 CYHE C2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.436930    0.021462    2.066560     1XA   0  0.29000  0.29000 CYHE C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.241900   -1.162240    1.528320     1XA   0  0.00000  0.00000 CYHE C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.223810   -1.196840   -0.000143     1XA   0  0.00000  0.00000 CYHE C5      5
   3     1 1     5 1    17 1    18 1     0 0     0 0    0.792424   -1.199870   -0.538633     1XA   0  0.29000  0.29000 CYHE C6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.398253    0.927146   -0.383331     1XA   0  0.00000  0.00000 CYHE H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.051110   -0.075602   -0.347627     1XA   0  0.00000  0.00000 CYHE H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.541732   -0.852831    1.911000     1XA   0  0.00000  0.00000 CYHE H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.531242    0.909561    1.875130     1XA   0  0.00000  0.00000 CYHE H10    10
  57     3 1     0 0     0 0     0 0     0 0     0 0    1.412120   -0.025162    3.850800     1XA   0 -0.29000 -0.29000 CYHE Cl11   11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.931540    0.958256    1.785540     1XA   0  0.00000  0.00000 CYHE H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.831100   -2.105560    1.911260     1XA   0  0.00000  0.00000 CYHE H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.280460   -1.102810    1.875560     1XA   0  0.00000  0.00000 CYHE H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.760600   -2.087970   -0.347204     1XA   0  0.00000  0.00000 CYHE H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.771090   -0.325580   -0.383067     1XA   0  0.00000  0.00000 CYHE H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.297817   -2.136670   -0.257614     1XA   0  0.00000  0.00000 CYHE H17    17
  57     6 1     0 0     0 0     0 0     0 0     0 0    0.817237   -1.153250   -2.322870     1XA   0 -0.29000 -0.29000 CYHE Cl18   18
   18    HL20B 1,4-dibromocyclohexane, diaxial
   3     2 1     6 1     7 1     8 1     0 0     0 0   -0.013638    0.001251   -0.002037     1XA   0  0.00000  0.00000 CYHE C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0   -0.009455    0.009496    1.529720     1XA   0  0.00000  0.00000 CYHE C2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.386740   -0.073596    2.138220     1XA   0  0.23000  0.23000 CYHE C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.242990   -1.179660    1.529980     1XA   0  0.00000  0.00000 CYHE C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.238810   -1.187910   -0.001787     1XA   0  0.00000  0.00000 CYHE C5      5
   3     1 1     5 1    17 1    18 1     0 0     0 0    0.842618   -1.104820   -0.610280     1XA   0  0.23000  0.23000 CYHE C6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.364648    0.966946   -0.360100     1XA   0  0.00000  0.00000 CYHE H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.048930   -0.066868   -0.358270     1XA   0  0.00000  0.00000 CYHE H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.593546   -0.847546    1.887770     1XA   0  0.00000  0.00000 CYHE H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.537240    0.902828    1.885780     1XA   0  0.00000  0.00000 CYHE H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.311600   -0.215689    3.221730     1XA   0  0.00000  0.00000 CYHE H11    11
  58     3 1     0 0     0 0     0 0     0 0     0 0    2.298770    1.653900    1.956590     1XA   0 -0.23000 -0.23000 CYHE Br12   12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.864710   -2.145360    1.888040     1XA   0  0.00000  0.00000 CYHE H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.278290   -1.111550    1.886210     1XA   0  0.00000  0.00000 CYHE H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.766590   -2.081240   -0.357847     1XA   0  0.00000  0.00000 CYHE H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.822900   -0.330867   -0.359828     1XA   0  0.00000  0.00000 CYHE H16    16
  58     6 1     0 0     0 0     0 0     0 0     0 0   -0.069416   -2.832310   -0.428652     1XA   0 -0.23000 -0.23000 CYHE Br17   17
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.917755   -0.962725   -1.693790     1XA   0  0.00000  0.00000 CYHE H18    18
   18    HL20A 1,4-dibromocyclohexane, diequatorial
   3     2 1     6 1     7 1     8 1     0 0     0 0   -0.017658   -0.022784    0.000060     1XA   0  0.00000  0.00000 CYHE C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.008130    0.026382    1.527620     1XA   0  0.00000  0.00000 CYHE C2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.440850    0.028875    2.053580     1XA   0  0.23000  0.23000 CYHE C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.247020   -1.155630    1.527870     1XA   0  0.00000  0.00000 CYHE C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.221230   -1.204790    0.000308     1XA   0  0.00000  0.00000 CYHE C5      5
   3     1 1     5 1    17 1    18 1     0 0     0 0    0.788509   -1.207290   -0.525649     1XA   0  0.23000  0.23000 CYHE C6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.385044    0.919448   -0.394461     1XA   0  0.00000  0.00000 CYHE H7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.057130   -0.085928   -0.344255     1XA   0  0.00000  0.00000 CYHE H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.542827   -0.837580    1.922130     1XA   0  0.00000  0.00000 CYHE H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.526108    0.920357    1.871760     1XA   0  0.00000  0.00000 CYHE H10    10
  58     3 1     0 0     0 0     0 0     0 0     0 0    1.409480   -0.030137    4.006290     1XA   0 -0.23000 -0.23000 CYHE Br11   11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.938220    0.970905    1.797140     1XA   0  0.00000  0.00000 CYHE H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.844320   -2.097860    1.922390     1XA   0  0.00000  0.00000 CYHE H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.286480   -1.092480    1.872180     1XA   0  0.00000  0.00000 CYHE H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.755470   -2.098770   -0.343834     1XA   0  0.00000  0.00000 CYHE H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.772190   -0.340831   -0.394197     1XA   0  0.00000  0.00000 CYHE H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.291141   -2.149320   -0.269213     1XA   0  0.00000  0.00000 CYHE H17    17
  58     6 1     0 0     0 0     0 0     0 0     0 0    0.819880   -1.148270   -2.478360     1XA   0 -0.23000 -0.23000 CYHE Br18   18
   10    NH11A ETHYLAMINE, C-C-N-lp gauche
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.023235    0.001878   -0.021450     1XA   0  0.00000  0.00000 ETHA H1      1
   3     1 1     5 1     4 1     3 1     0 0     0 0    0.007351    0.017161    1.073020     1XA   0  0.27000  0.27000 ETHA C2      2
   3     2 1     9 1     8 1     7 1     0 0     0 0    1.429240    0.006326    1.606190     1XA   0  0.00000  0.00000 ETHA C3      3
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.524067   -0.877796    1.413110     1XA   0  0.00000  0.00000 ETHA H4      4
  26     2 1    10 1     6 1     0 0     0 0     0 0   -0.697382    1.208260    1.528140     1XA   0 -0.99000 -0.99000 ETHA N5      5
  43     5 1     0 0     0 0     0 0     0 0     0 0   -1.663520    1.173560    1.205680     1XA   0  0.36000  0.36000 ETHA H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.957100   -0.886031    1.254760     1XA   0  0.00000  0.00000 ETHA H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.987280    0.884638    1.264440     1XA   0  0.00000  0.00000 ETHA H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.442850   -0.003665    2.701330     1XA   0  0.00000  0.00000 ETHA H9      9
  43     5 1     0 0     0 0     0 0     0 0     0 0   -0.736195    1.216850    2.546600     1XA   0  0.36000  0.36000 ETHA H10    10
   10    NH11B ETHYLAMINE, C-C-N-LP ANTI
  41     2 1     0 0     0 0     0 0     0 0     0 0    0.002822   -0.019735   -0.019094     1XA   0  0.00000  0.00000 ETHA H1      1
   3     1 1     3 1     4 1     5 1     0 0     0 0   -0.015436   -0.020552    1.075570     1XA   0  0.27000  0.27000 ETHA C2      2
   3     2 1     7 1     8 1     9 1     0 0     0 0    1.403920    0.022208    1.615660     1XA   0  0.00000  0.00000 ETHA C3      3
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.507185   -0.945265    1.394480     1XA   0  0.00000  0.00000 ETHA H4      4
  26     2 1     6 1    10 1     0 0     0 0     0 0   -0.791497    1.121300    1.543190     1XA   0 -0.99000 -0.99000 ETHA N5      5
  43     5 1     0 0     0 0     0 0     0 0     0 0   -0.801766    1.132780    2.562570     1XA   0  0.36000  0.36000 ETHA H6      6
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.971000   -0.841752    1.254580     1XA   0  0.00000  0.00000 ETHA H7      7
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.925340    0.928232    1.289010     1XA   0  0.00000  0.00000 ETHA H8      8
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.412460   -0.002508    2.710540     1XA   0  0.00000  0.00000 ETHA H9      9
  43     5 1     0 0     0 0     0 0     0 0     0 0   -0.331667    1.985890    1.259610     1XA   0  0.36000  0.36000 ETHA H10    10
   20    NH24A 2-methylpiperidine, Me axial, N-H equatorial
  26     2 1     6 1     7 1     0 0     0 0     0 0   -0.032621    0.025811    0.037996     1XA   0 -0.90000 -0.90000 AXPI N1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.053691    0.102716    1.495850     1XA   0  0.27000  0.27000 AXPI C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.499730    0.085257    1.983370     1XA   0  0.00000  0.00000 AXPI C3      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.250770   -1.129760    1.451950     1XA   0  0.00000  0.00000 AXPI C4      4
   3     4 1     6 1    14 1    15 1     0 0     0 0    2.113070   -1.216140   -0.065227     1XA   0  0.00000  0.00000 AXPI C5      5
   3     1 1     5 1    16 1    17 1     0 0     0 0    0.651431   -1.142390   -0.531265     1XA   0  0.27000  0.27000 AXPI C6      6
  43     1 1     0 0     0 0     0 0     0 0     0 0   -1.012730    0.021164   -0.242868     1XA   0  0.36000  0.36000 AXPI H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.512319   -0.713806    1.958620     1XA   0  0.00000  0.00000 AXPI H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.419699    1.034670    1.824480     1XA   0  0.00000  0.00000 AXPI H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.521910    0.084218    3.078970     1XA   0  0.00000  0.00000 AXPI H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    2.008700    1.000440    1.654950     1XA   0  0.00000  0.00000 AXPI H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.857530   -2.041090    1.917240     1XA   0  0.00000  0.00000 AXPI H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.309330   -1.063690    1.727050     1XA   0  0.00000  0.00000 AXPI H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.583400   -2.138120   -0.426843     1XA   0  0.00000  0.00000 AXPI H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.671230   -0.384175   -0.515152     1XA   0  0.00000  0.00000 AXPI H15    15
   3     6 1    18 1    19 1    20 1     0 0     0 0   -0.111452   -2.443920   -0.266940     1XA   0  0.00000  0.00000 AXPI C16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.665462   -1.002140   -1.619450     1XA   0  0.00000  0.00000 AXPI H17    17
  41    16 1     0 0     0 0     0 0     0 0     0 0   -1.137840   -2.376400   -0.644373     1XA   0  0.00000  0.00000 AXPI H1     18
  41    16 1     0 0     0 0     0 0     0 0     0 0    0.373324   -3.280460   -0.782072     1XA   0  0.00000  0.00000 AXPI H2     19
  41    16 1     0 0     0 0     0 0     0 0     0 0   -0.160594   -2.694820    0.796911     1XA   0  0.00000  0.00000 AXPI H3     20
   20    NH24B 2-methylpiperidine, Me equatorial, N-H equatorial
  26     2 1     6 1     7 1     0 0     0 0     0 0   -0.053798   -0.023279    0.087792     1XA   0 -0.90000 -0.90000 AXPI N1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.017161    0.031278    1.548120     1XA   0  0.27000  0.27000 AXPI C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.462980    0.014003    2.038410     1XA   0  0.00000  0.00000 AXPI C3      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.215780   -1.196210    1.496280     1XA   0  0.00000  0.00000 AXPI C4      4
   3     4 1     6 1    14 1    15 1     0 0     0 0    2.070550   -1.282030   -0.020587     1XA   0  0.00000  0.00000 AXPI C5      5
   3     1 1     5 1    16 1    17 1     0 0     0 0    0.595562   -1.229070   -0.441686     1XA   0  0.27000  0.27000 AXPI C6      6
  43     1 1     0 0     0 0     0 0     0 0     0 0   -1.031160   -0.006155   -0.202611     1XA   0  0.36000  0.36000 AXPI H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.541907   -0.805704    1.984010     1XA   0  0.00000  0.00000 AXPI H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.466487    0.952232    1.891580     1XA   0  0.00000  0.00000 AXPI H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.483450    0.002483    3.133940     1XA   0  0.00000  0.00000 AXPI H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.970840    0.932707    1.718370     1XA   0  0.00000  0.00000 AXPI H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.817700   -2.110170    1.953960     1XA   0  0.00000  0.00000 AXPI H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.274800   -1.133810    1.769640     1XA   0  0.00000  0.00000 AXPI H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.530540   -2.211240   -0.377348     1XA   0  0.00000  0.00000 AXPI H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.625140   -0.454831   -0.483036     1XA   0  0.00000  0.00000 AXPI H15    15
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.077242   -2.116910   -0.056268     1XA   0  0.00000  0.00000 AXPI H16    16
   3     6 1    18 1    19 1    20 1     0 0     0 0    0.472660   -1.235000   -1.964320     1XA   0  0.00000  0.00000 AXPI C17    17
  41    17 1     0 0     0 0     0 0     0 0     0 0    0.960996   -0.361734   -2.411440     1XA   0  0.00000  0.00000 AXPI H1     18
  41    17 1     0 0     0 0     0 0     0 0     0 0    0.938018   -2.132760   -2.385380     1XA   0  0.00000  0.00000 AXPI H2     19
  41    17 1     0 0     0 0     0 0     0 0     0 0   -0.578348   -1.230180   -2.274060     1XA   0  0.00000  0.00000 AXPI H3     20
   20    NH25A 3-methylpiperidine, Me axial, N-H equatorial
  26     2 1     6 1     7 1     0 0     0 0     0 0   -0.127901   -0.048692    0.051704     1XA   0 -0.90000 -0.90000 AXPI N1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0   -0.069136   -0.013767    1.513360     1XA   0  0.27000  0.27000 AXPI C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.371110   -0.037981    2.020850     1XA   0  0.00000  0.00000 AXPI C3      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.141530   -1.230870    1.457900     1XA   0  0.00000  0.00000 AXPI C4      4
   3     4 1     6 1    14 1    15 1     0 0     0 0    2.008110   -1.330310   -0.068554     1XA   0  0.00000  0.00000 AXPI C5      5
   3     1 1     5 1    16 1    17 1     0 0     0 0    0.528812   -1.246270   -0.476723     1XA   0  0.27000  0.27000 AXPI C6      6
  43     1 1     0 0     0 0     0 0     0 0     0 0   -1.103450   -0.042634   -0.244813     1XA   0  0.36000  0.36000 AXPI H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.631581   -0.857338    1.932130     1XA   0  0.00000  0.00000 AXPI H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.557682    0.901278    1.865630     1XA   0  0.00000  0.00000 AXPI H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.374490   -0.083547    3.115960     1XA   0  0.00000  0.00000 AXPI H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.876490    0.895233    1.744230     1XA   0  0.00000  0.00000 AXPI H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.743130   -2.149710    1.907430     1XA   0  0.00000  0.00000 AXPI H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.195510   -1.169310    1.752420     1XA   0  0.00000  0.00000 AXPI H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.394420   -2.309320   -0.380213     1XA   0  0.00000  0.00000 AXPI H14    14
   3     5 1    18 1    19 1    20 1     0 0     0 0    2.850690   -0.265053   -0.777631     1XA   0  0.00000  0.00000 AXPI C15    15
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.003287   -2.141110   -0.129468     1XA   0  0.00000  0.00000 AXPI H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.447954   -1.239450   -1.569790     1XA   0  0.00000  0.00000 AXPI H17    17
  41    15 1     0 0     0 0     0 0     0 0     0 0    3.904360   -0.355245   -0.492844     1XA   0  0.00000  0.00000 AXPI H1     18
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.789230   -0.389216   -1.864160     1XA   0  0.00000  0.00000 AXPI H2     19
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.524100    0.751880   -0.539678     1XA   0  0.00000  0.00000 AXPI H3     20
   20    NH25B 3-methylpiperidine, Me equatorial, N-H equatorial
  26     2 1     6 1     7 1     0 0     0 0     0 0   -0.111740    0.041736    0.041550     1XA   0 -0.90000 -0.90000 AXPI N1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0   -0.051212    0.063716    1.502930     1XA   0  0.27000  0.27000 AXPI C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.391800    0.053815    2.001150     1XA   0  0.00000  0.00000 AXPI C3      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.162310   -1.138630    1.441510     1XA   0  0.00000  0.00000 AXPI C4      4
   3     4 1     6 1    14 1    15 1     0 0     0 0    2.034980   -1.193900   -0.085821     1XA   0  0.00000  0.00000 AXPI C5      5
   3     1 1     5 1    16 1    17 1     0 0     0 0    0.558616   -1.139710   -0.505058     1XA   0  0.27000  0.27000 AXPI C6      6
  43     1 1     0 0     0 0     0 0     0 0     0 0   -1.087490    0.041006   -0.254333     1XA   0  0.36000  0.36000 AXPI H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.601446   -0.790610    1.915890     1XA   0  0.00000  0.00000 AXPI H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.549193    0.970055    1.864270     1XA   0  0.00000  0.00000 AXPI H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.405720    0.021638    3.096410     1XA   0  0.00000  0.00000 AXPI H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.891380    0.984028    1.702060     1XA   0  0.00000  0.00000 AXPI H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.769520   -2.062700    1.884690     1XA   0  0.00000  0.00000 AXPI H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.216620   -1.066760    1.732970     1XA   0  0.00000  0.00000 AXPI H13    13
   3     5 1    18 1    19 1    20 1     0 0     0 0    2.710300   -2.446810   -0.639603     1XA   0  0.00000  0.00000 AXPI C14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.549400   -0.319419   -0.507566     1XA   0  0.00000  0.00000 AXPI H15    15
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.031434   -2.048080   -0.186606     1XA   0  0.00000  0.00000 AXPI H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.492161   -1.100620   -1.598450     1XA   0  0.00000  0.00000 AXPI H17    17
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.238330   -3.357350   -0.255119     1XA   0  0.00000  0.00000 AXPI H1     18
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.649030   -2.469500   -1.732720     1XA   0  0.00000  0.00000 AXPI H2     19
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.769430   -2.471290   -0.362439     1XA   0  0.00000  0.00000 AXPI H3     20
   20    NH26A 4-methylpiperidine, Me axial, N-H equatorial
  26     2 1     6 1     7 1     0 0     0 0     0 0   -0.069802    0.062787   -0.059144     1XA   0 -0.90000 -0.90000 AXPI N1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0   -0.020259    0.096864    1.402090     1XA   0  0.27000  0.27000 AXPI C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.419810    0.062268    1.914360     1XA   0  0.00000  0.00000 AXPI C3      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.211660   -1.133830    1.368300     1XA   0  0.00000  0.00000 AXPI C4      4
   3     4 1     6 1    14 1    15 1     0 0     0 0    2.046030   -1.212980   -0.155570     1XA   0  0.00000  0.00000 AXPI C5      5
   3     1 1     5 1    16 1    17 1     0 0     0 0    0.583229   -1.132080   -0.592678     1XA   0  0.27000  0.27000 AXPI C6      6
  43     1 1     0 0     0 0     0 0     0 0     0 0   -1.042660    0.079484   -0.363756     1XA   0  0.36000  0.36000 AXPI H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.601358   -0.733033    1.820680     1XA   0  0.00000  0.00000 AXPI H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.497451    1.020680    1.747550     1XA   0  0.00000  0.00000 AXPI H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.422500    0.054125    3.010720     1XA   0  0.00000  0.00000 AXPI H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.925760    0.987973    1.608950     1XA   0  0.00000  0.00000 AXPI H11    11
   3     4 1    18 1    19 1    20 1     0 0     0 0    1.803940   -2.441990    2.050880     1XA   0  0.00000  0.00000 AXPI C12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.274390   -0.973473    1.591020     1XA   0  0.00000  0.00000 AXPI H13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.497270   -2.134540   -0.541826     1XA   0  0.00000  0.00000 AXPI H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.597990   -0.380950   -0.613022     1XA   0  0.00000  0.00000 AXPI H15    15
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.036315   -2.031590   -0.287077     1XA   0  0.00000  0.00000 AXPI H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.541605   -1.095250   -1.686940     1XA   0  0.00000  0.00000 AXPI H17    17
  41    12 1     0 0     0 0     0 0     0 0     0 0    0.751486   -2.689580    1.885020     1XA   0  0.00000  0.00000 AXPI H1     18
  41    12 1     0 0     0 0     0 0     0 0     0 0    2.406800   -3.275440    1.674700     1XA   0  0.00000  0.00000 AXPI H2     19
  41    12 1     0 0     0 0     0 0     0 0     0 0    1.965860   -2.377510    3.132190     1XA   0  0.00000  0.00000 AXPI H3     20
   20    NH26B 4-methylpiperidine, Me equatorial, N-H equatorial
  26     2 1     6 1     7 1     0 0     0 0     0 0   -0.129325    0.000507   -0.037875     1XA   0 -0.90000 -0.90000 AXPI N1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0   -0.081891    0.028830    1.423940     1XA   0  0.27000  0.27000 AXPI C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.356720   -0.006869    1.937810     1XA   0  0.00000  0.00000 AXPI C3      3
   3     3 1     5 1    12 1    13 1     0 0     0 0    2.110810   -1.226560    1.394400     1XA   0  0.00000  0.00000 AXPI C4      4
   3     4 1     6 1    14 1    15 1     0 0     0 0    1.984640   -1.277700   -0.133041     1XA   0  0.00000  0.00000 AXPI C5      5
   3     1 1     5 1    16 1    17 1     0 0     0 0    0.523009   -1.195410   -0.570985     1XA   0  0.27000  0.27000 AXPI C6      6
  43     1 1     0 0     0 0     0 0     0 0     0 0   -1.102040    0.017210   -0.343070     1XA   0  0.36000  0.36000 AXPI H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.653146   -0.811915    1.836250     1XA   0  0.00000  0.00000 AXPI H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.565134    0.946875    1.775710     1XA   0  0.00000  0.00000 AXPI H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.351440   -0.028119    3.034110     1XA   0  0.00000  0.00000 AXPI H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.872340    0.915722    1.640140     1XA   0  0.00000  0.00000 AXPI H11    11
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.649980   -2.132440    1.810580     1XA   0  0.00000  0.00000 AXPI H12    12
   3     4 1    18 1    19 1    20 1     0 0     0 0    3.575230   -1.202230    1.823510     1XA   0  0.00000  0.00000 AXPI C13    13
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.427360   -2.205630   -0.514205     1XA   0  0.00000  0.00000 AXPI H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.546580   -0.448847   -0.583456     1XA   0  0.00000  0.00000 AXPI H15    15
  41     6 1     0 0     0 0     0 0     0 0     0 0   -0.019512   -2.094310   -0.253438     1XA   0  0.00000  0.00000 AXPI H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.478190   -1.164670   -1.665110     1XA   0  0.00000  0.00000 AXPI H17    17
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.659130   -1.191970    2.915290     1XA   0  0.00000  0.00000 AXPI H1     18
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.102070   -2.088440    1.454470     1XA   0  0.00000  0.00000 AXPI H2     19
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.090170   -0.316566    1.436140     1XA   0  0.00000  0.00000 AXPI H3     20
   26    NH27A N,N-dimethylcyclohexane, axial Cs
   3     2 1     6 1     8 1    15 1     0 0     0 0   -0.051097    0.076610   -0.062325     1XA   0  0.00000  0.00000 CYCX C1      1
   3     1 1     3 1     9 1    16 1     0 0     0 0   -0.018890    0.117619    1.463640     1XA   0  0.00000  0.00000 CYCX C2      2
   3     2 1     4 1    10 1    17 1     0 0     0 0    1.415660    0.093256    1.993770     1XA   0  0.00000  0.00000 CYCX C3      3
   3     3 1     5 1     7 1    18 1     0 0     0 0    2.206810   -1.141180    1.495000     1XA   0  0.27000  0.27000 CYCX C4      4
   3     4 1     6 1    11 1    19 1     0 0     0 0    2.199840   -1.068980   -0.052021     1XA   0  0.00000  0.00000 CYCX C5      5
   3     1 1     5 1    12 1    20 1     0 0     0 0    0.782808   -1.070590   -0.627863     1XA   0  0.00000  0.00000 CYCX C6      6
  26     4 1    13 1    14 1     0 0     0 0     0 0    1.667600   -2.426350    2.018430     1XA   0 -0.81000 -0.81000 CYCX N7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.086770   -0.011394   -0.409315     1XA   0  0.00000  0.00000 CYCX H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.522893    1.025910    1.813290     1XA   0  0.00000  0.00000 CYCX H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.931270    1.002180    1.654390     1XA   0  0.00000  0.00000 CYCX H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.704680   -0.144096   -0.363297     1XA   0  0.00000  0.00000 CYCX H11    11
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.831127   -0.980907   -1.719140     1XA   0  0.00000  0.00000 CYCX H12    12
   3     7 1    21 1    22 1    23 1     0 0     0 0    1.665330   -2.469430    3.485850     1XA   0  0.27000  0.27000 CYCX C13    13
   3     7 1    24 1    25 1    26 1     0 0     0 0    2.418460   -3.585660    1.521040     1XA   0  0.27000  0.27000 CYCX C14    14
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.334204    1.026350   -0.454191     1XA   0  0.00000  0.00000 CYCX H15    15
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.583040   -0.731529    1.866870     1XA   0  0.00000  0.00000 CYCX H16    16
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.412300    0.158829    3.086430     1XA   0  0.00000  0.00000 CYCX H17    17
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.246920   -1.032200    1.831770     1XA   0  0.00000  0.00000 CYCX H18    18
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.786540   -1.877950   -0.498744     1XA   0  0.00000  0.00000 CYCX H19    19
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.290152   -2.025700   -0.411154     1XA   0  0.00000  0.00000 CYCX H20    20
  41    13 1     0 0     0 0     0 0     0 0     0 0    0.955044   -1.752440    3.907510     1XA   0  0.00000  0.00000 CYCX H1     21
  41    13 1     0 0     0 0     0 0     0 0     0 0    1.329670   -3.449350    3.845940     1XA   0  0.00000  0.00000 CYCX H2     22
  41    13 1     0 0     0 0     0 0     0 0     0 0    2.659070   -2.275020    3.904760     1XA   0  0.00000  0.00000 CYCX H3     23
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.489630   -3.506010    1.737950     1XA   0  0.00000  0.00000 CYCX H4     24
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.047360   -4.513040    1.973610     1XA   0  0.00000  0.00000 CYCX H5     25
  41    14 1     0 0     0 0     0 0     0 0     0 0    2.282620   -3.720060    0.444075     1XA   0  0.00000  0.00000 CYCX H6     26
   26    NH27B N,N-dimethylcyclohexane, equatorial C1
   3     2 1     6 1     8 1    15 1     0 0     0 0   -0.187872   -0.079841   -0.081887     1XA   0  0.00000  0.00000 CYCX C1      1
   3     1 1     3 1     9 1    16 1     0 0     0 0   -0.111552    0.118680    1.428450     1XA   0  0.00000  0.00000 CYCX C2      2
   3     2 1     4 1    10 1    17 1     0 0     0 0    1.334060    0.249138    1.909790     1XA   0  0.00000  0.00000 CYCX C3      3
   3     3 1     5 1     7 1    18 1     0 0     0 0    2.185240   -0.958952    1.469020     1XA   0  0.27000  0.27000 CYCX C4      4
   3     4 1     6 1    11 1    19 1     0 0     0 0    2.105190   -1.140580   -0.061227     1XA   0  0.00000  0.00000 CYCX C5      5
   3     1 1     5 1    12 1    20 1     0 0     0 0    0.657285   -1.265460   -0.535784     1XA   0  0.00000  0.00000 CYCX C6      6
  26     4 1    13 1    14 1     0 0     0 0     0 0    3.593070   -0.946024    1.918940     1XA   0 -0.81000 -0.81000 CYCX N7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.230610   -0.234086   -0.381362     1XA   0  0.00000  0.00000 CYCX H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.674730    1.015620    1.710150     1XA   0  0.00000  0.00000 CYCX H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.749350    1.180600    1.506500     1XA   0  0.00000  0.00000 CYCX H10    10
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.566450   -0.291876   -0.579788     1XA   0  0.00000  0.00000 CYCX H11    11
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.633627   -1.337420   -1.629050     1XA   0  0.00000  0.00000 CYCX H12    12
   3     7 1    21 1    22 1    23 1     0 0     0 0    4.331300    0.273028    1.593730     1XA   0  0.27000  0.27000 CYCX C13    13
   3     7 1    24 1    25 1    26 1     0 0     0 0    3.712900   -1.238320    3.348250     1XA   0  0.27000  0.27000 CYCX C14    14
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.158631    0.829986   -0.587360     1XA   0  0.00000  0.00000 CYCX H15    15
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.589212   -0.729759    1.933770     1XA   0  0.00000  0.00000 CYCX H16    16
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.332500    0.342495    3.001390     1XA   0  0.00000  0.00000 CYCX H17    17
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.719340   -1.859800    1.894780     1XA   0  0.00000  0.00000 CYCX H18    18
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.657820   -2.039100   -0.362421     1XA   0  0.00000  0.00000 CYCX H19    19
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.223878   -2.194560   -0.145588     1XA   0  0.00000  0.00000 CYCX H20    20
  41    13 1     0 0     0 0     0 0     0 0     0 0    5.391400    0.148229    1.843950     1XA   0  0.00000  0.00000 CYCX H1     21
  41    13 1     0 0     0 0     0 0     0 0     0 0    4.299860    0.493945    0.522936     1XA   0  0.00000  0.00000 CYCX H2     22
  41    13 1     0 0     0 0     0 0     0 0     0 0    3.962830    1.147500    2.140780     1XA   0  0.00000  0.00000 CYCX H3     23
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.223690   -2.187170    3.594850     1XA   0  0.00000  0.00000 CYCX H4     24
  41    14 1     0 0     0 0     0 0     0 0     0 0    4.766450   -1.354040    3.627460     1XA   0  0.00000  0.00000 CYCX H5     25
  41    14 1     0 0     0 0     0 0     0 0     0 0    3.280490   -0.451857    3.975820     1XA   0  0.00000  0.00000 CYCX H6     26
   12    OH03A ANTI-N-PROPANOL (O-C G+; C-C A)
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.002496   -0.001999    0.013017     1XA   0  0.00000  0.00000 ANPR C1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.013429    0.004867    1.530990     1XA   0  0.00000  0.00000 ANPR C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.430460    0.016560    2.086260     1XA   0  0.28000  0.28000 ANPR C3      3
  16     3 1    12 1     0 0     0 0     0 0     0 0    1.391400    0.040647    3.506780     1XA   0 -0.68000 -0.68000 ANPR O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.500713    0.886924   -0.386873     1XA   0  0.00000  0.00000 ANPR H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.512776   -0.887672   -0.378796     1XA   0  0.00000  0.00000 ANPR H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.026760   -0.010618   -0.359045     1XA   0  0.00000  0.00000 ANPR H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.524516   -0.872354    1.909810     1XA   0  0.00000  0.00000 ANPR H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.534483    0.878427    1.903920     1XA   0  0.00000  0.00000 ANPR H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.974020    0.904590    1.748990     1XA   0  0.00000  0.00000 ANPR H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.990500   -0.869158    1.769360     1XA   0  0.00000  0.00000 ANPR H11    11
  42     4 1     0 0     0 0     0 0     0 0     0 0    0.921783   -0.758603    3.800450     1XA   0  0.40000  0.40000 ANPR H12    12
   12    OH03C GAUCHE-N-PROPANOL (O-C G+, C-C G+)
   3     2 1     5 1     6 1     7 1     0 0     0 0    0.008372    0.001683    0.004817     1XA   0  0.00000  0.00000 ANPR C1      1
   3     1 1     3 1     8 1     9 1     0 0     0 0    0.013180    0.014217    1.526650     1XA   0  0.00000  0.00000 ANPR C2      2
   3     2 1     4 1    10 1    11 1     0 0     0 0    1.423580   -0.026523    2.101410     1XA   0  0.28000  0.28000 ANPR C3      3
  16     3 1    12 1     0 0     0 0     0 0     0 0    2.161410    1.124710    1.715820     1XA   0 -0.68000 -0.68000 ANPR O4      4
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.507133   -0.893234   -0.380746     1XA   0  0.00000  0.00000 ANPR H5      5
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.516676    0.881414   -0.402162     1XA   0  0.00000  0.00000 ANPR H6      6
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.020360    0.004464   -0.369181     1XA   0  0.00000  0.00000 ANPR H7      7
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.497813    0.922070    1.867570     1XA   0  0.00000  0.00000 ANPR H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.554672   -0.846283    1.897120     1XA   0  0.00000  0.00000 ANPR H9      9
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.390390   -0.062180    3.194970     1XA   0  0.00000  0.00000 ANPR H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.963210   -0.911625    1.750280     1XA   0  0.00000  0.00000 ANPR H11    11
  42     4 1     0 0     0 0     0 0     0 0     0 0    1.676730    1.904140    2.036920     1XA   0  0.40000  0.40000 ANPR H12    12
   24    RA17A 1,2-dimethylcyclohexane, diaxial
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.047287    0.016481   -0.033306     1XA   0  0.00000  0.00000 AXMC C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.044197    0.054733    1.513860     1XA   0  0.00000  0.00000 AXMC C2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.468420    0.009255    2.092960     1XA   0  0.00000  0.00000 AXMC C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.306130   -1.139560    1.536120     1XA   0  0.00000  0.00000 AXMC C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.326850   -1.143150    0.011698     1XA   0  0.00000  0.00000 AXMC C5      5
   3     1 1     5 1    17 1    18 1     0 0     0 0    0.918611   -1.127860   -0.578413     1XA   0  0.00000  0.00000 AXMC C6      6
   3     1 1    19 1    20 1    21 1     0 0     0 0    0.485113    1.364930   -0.619851     1XA   0  0.00000  0.00000 AXMC C7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -0.980641   -0.151781   -0.381655     1XA   0  0.00000  0.00000 AXMC H8      8
   3     2 1    22 1    23 1    24 1     0 0     0 0   -0.818861   -1.073310    2.094100     1XA   0  0.00000  0.00000 AXMC C9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.418770    0.995747    1.840120     1XA   0  0.00000  0.00000 AXMC H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.428310   -0.066467    3.186340     1XA   0  0.00000  0.00000 AXMC H11    11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.977320    0.955933    1.873280     1XA   0  0.00000  0.00000 AXMC H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.913710   -2.096670    1.899080     1XA   0  0.00000  0.00000 AXMC H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.331680   -1.060260    1.914930     1XA   0  0.00000  0.00000 AXMC H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.861840   -2.031300   -0.343996     1XA   0  0.00000  0.00000 AXMC H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.891140   -0.275118   -0.348715     1XA   0  0.00000  0.00000 AXMC H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.433303   -2.086760   -0.358380     1XA   0  0.00000  0.00000 AXMC H17    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.982885   -1.064660   -1.671430     1XA   0  0.00000  0.00000 AXMC H18    18
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.505260    1.634810   -0.332339     1XA   0  0.00000  0.00000 AXMC H19    19
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.440905    1.341050   -1.714040     1XA   0  0.00000  0.00000 AXMC H20    20
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.180902    2.165600   -0.280647     1XA   0  0.00000  0.00000 AXMC H21    21
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.444816   -2.065820    1.827240     1XA   0  0.00000  0.00000 AXMC H1     22
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.850369   -1.010190    3.187170     1XA   0  0.00000  0.00000 AXMC H2     23
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.848830   -0.994935    1.729780     1XA   0  0.00000  0.00000 AXMC H3     24
   24    RA17B 1,2-dimethylcyclohexane, diequatorial
   3     2 1     6 1     7 1     8 1     0 0     0 0    0.041417    0.002566   -0.008349     1XA   0  0.00000  0.00000 AXMC C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0    0.013414   -0.038797    1.539720     1XA   0  0.00000  0.00000 AXMC C2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.442040   -0.079130    2.109380     1XA   0  0.00000  0.00000 AXMC C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.255100   -1.234420    1.535270     1XA   0  0.00000  0.00000 AXMC C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.283650   -1.191840    0.013343     1XA   0  0.00000  0.00000 AXMC C5      5
   3     1 1     5 1    17 1    18 1     0 0     0 0    0.874739   -1.162770   -0.569310     1XA   0  0.00000  0.00000 AXMC C6      6
   3     1 1    19 1    20 1    21 1     0 0     0 0   -1.361000   -0.036165   -0.622108     1XA   0  0.00000  0.00000 AXMC C7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.517243    0.941031   -0.324805     1XA   0  0.00000  0.00000 AXMC H8      8
   3     2 1    22 1    23 1    24 1     0 0     0 0   -0.739927    1.149000    2.145180     1XA   0  0.00000  0.00000 AXMC C9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.502306   -0.955998    1.856020     1XA   0  0.00000  0.00000 AXMC H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.406000   -0.176326    3.201210     1XA   0  0.00000  0.00000 AXMC H11    11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.955330    0.866624    1.892470     1XA   0  0.00000  0.00000 AXMC H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.823820   -2.186500    1.868110     1XA   0  0.00000  0.00000 AXMC H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.278650   -1.194010    1.924570     1XA   0  0.00000  0.00000 AXMC H14    14
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.823040   -2.065340   -0.369939     1XA   0  0.00000  0.00000 AXMC H15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.835610   -0.304083   -0.319024     1XA   0  0.00000  0.00000 AXMC H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.374452   -2.115460   -0.352354     1XA   0  0.00000  0.00000 AXMC H17    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.941880   -1.082150   -1.661020     1XA   0  0.00000  0.00000 AXMC H18    18
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.921630   -0.910900   -0.275847     1XA   0  0.00000  0.00000 AXMC H19    19
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.933400    0.860700   -0.367363     1XA   0  0.00000  0.00000 AXMC H20    20
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.305290   -0.081696   -1.715230     1XA   0  0.00000  0.00000 AXMC H21    21
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.324211    2.100980    1.798370     1XA   0  0.00000  0.00000 AXMC H1     22
  41     9 1     0 0     0 0     0 0     0 0     0 0   -1.802050    1.123370    1.884150     1XA   0  0.00000  0.00000 AXMC H2     23
  41     9 1     0 0     0 0     0 0     0 0     0 0   -0.677622    1.131630    3.238760     1XA   0  0.00000  0.00000 AXMC H3     24
   24    RA18A 1,3-dimethylcyclohexane, diaxial
   3     2 1     6 1     7 1     8 1     0 0     0 0   -0.068178    0.082956    0.038871     1XA   0  0.00000  0.00000 AXMC C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0   -0.045131    0.070382    1.572200     1XA   0  0.00000  0.00000 AXMC C2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.366810    0.073724    2.150380     1XA   0  0.00000  0.00000 AXMC C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.193630   -1.086630    1.604650     1XA   0  0.00000  0.00000 AXMC C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.252280   -1.116280    0.072506     1XA   0  0.00000  0.00000 AXMC C5      5
   3     1 1     5 1    17 1    18 1     0 0     0 0    0.850834   -1.000400   -0.550084     1XA   0  0.00000  0.00000 AXMC C6      6
   3     1 1    19 1    20 1    21 1     0 0     0 0    0.211829    1.478020   -0.522061     1XA   0  0.00000  0.00000 AXMC C7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0   -1.092090   -0.163327   -0.275007     1XA   0  0.00000  0.00000 AXMC H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.563342   -0.831739    1.923090     1XA   0  0.00000  0.00000 AXMC H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.608361    0.923387    1.968950     1XA   0  0.00000  0.00000 AXMC H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.309320   -0.006885    3.242230     1XA   0  0.00000  0.00000 AXMC H11    11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.862390    1.026620    1.935540     1XA   0  0.00000  0.00000 AXMC H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.749430   -2.027000    1.956620     1XA   0  0.00000  0.00000 AXMC H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.205900   -1.047870    2.024240     1XA   0  0.00000  0.00000 AXMC H14    14
   3     5 1    22 1    23 1    24 1     0 0     0 0    3.241050   -0.087517   -0.478152     1XA   0  0.00000  0.00000 AXMC C15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.650570   -2.097570   -0.220758     1XA   0  0.00000  0.00000 AXMC H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.349595   -1.965780   -0.390006     1XA   0  0.00000  0.00000 AXMC H17    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.925682   -0.886097   -1.638510     1XA   0  0.00000  0.00000 AXMC H18    18
  41     7 1     0 0     0 0     0 0     0 0     0 0    1.146200    1.904140   -0.153274     1XA   0  0.00000  0.00000 AXMC H19    19
  41     7 1     0 0     0 0     0 0     0 0     0 0    0.250787    1.459170   -1.616120     1XA   0  0.00000  0.00000 AXMC H20    20
  41     7 1     0 0     0 0     0 0     0 0     0 0   -0.589830    2.167250   -0.233550     1XA   0  0.00000  0.00000 AXMC H21    21
  41    15 1     0 0     0 0     0 0     0 0     0 0    3.039950    0.925425   -0.125824     1XA   0  0.00000  0.00000 AXMC H1     22
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.260080   -0.339236   -0.163251     1XA   0  0.00000  0.00000 AXMC H2     23
  41    15 1     0 0     0 0     0 0     0 0     0 0    3.228180   -0.079581   -1.572960     1XA   0  0.00000  0.00000 AXMC H3     24
   24    RA18B 1,3-dimethylcyclohexane, diequatorial
   3     2 1     6 1     7 1     8 1     0 0     0 0   -0.044080    0.052295    0.025200     1XA   0  0.00000  0.00000 AXMC C1      1
   3     1 1     3 1     9 1    10 1     0 0     0 0   -0.058395    0.050036    1.559030     1XA   0  0.00000  0.00000 AXMC C2      2
   3     2 1     4 1    11 1    12 1     0 0     0 0    1.355110    0.050617    2.134470     1XA   0  0.00000  0.00000 AXMC C3      3
   3     3 1     5 1    13 1    14 1     0 0     0 0    2.185010   -1.109400    1.591550     1XA   0  0.00000  0.00000 AXMC C4      4
   3     4 1     6 1    15 1    16 1     0 0     0 0    2.213660   -1.114550    0.057921     1XA   0  0.00000  0.00000 AXMC C5      5
   3     1 1     5 1    17 1    18 1     0 0     0 0    0.789384   -1.118340   -0.515812     1XA   0  0.00000  0.00000 AXMC C6      6
   3     1 1    19 1    20 1    21 1     0 0     0 0   -1.467630    0.001093   -0.526832     1XA   0  0.00000  0.00000 AXMC C7      7
  41     1 1     0 0     0 0     0 0     0 0     0 0    0.415452    0.989875   -0.315210     1XA   0  0.00000  0.00000 AXMC H8      8
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.597135   -0.832812    1.926510     1XA   0  0.00000  0.00000 AXMC H9      9
  41     2 1     0 0     0 0     0 0     0 0     0 0   -0.599551    0.928873    1.929410     1XA   0  0.00000  0.00000 AXMC H10    10
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.307250   -0.011347    3.227540     1XA   0  0.00000  0.00000 AXMC H11    11
  41     3 1     0 0     0 0     0 0     0 0     0 0    1.848870    0.999138    1.889870     1XA   0  0.00000  0.00000 AXMC H12    12
  41     4 1     0 0     0 0     0 0     0 0     0 0    1.768010   -2.055170    1.960790     1XA   0  0.00000  0.00000 AXMC H13    13
  41     4 1     0 0     0 0     0 0     0 0     0 0    3.206200   -1.038010    1.984570     1XA   0  0.00000  0.00000 AXMC H14    14
   3     5 1    22 1    23 1    24 1     0 0     0 0    3.007530   -2.311760   -0.461973     1XA   0  0.00000  0.00000 AXMC C15    15
  41     5 1     0 0     0 0     0 0     0 0     0 0    2.720470   -0.201405   -0.281803     1XA   0  0.00000  0.00000 AXMC H16    16
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.295092   -2.067870   -0.270600     1XA   0  0.00000  0.00000 AXMC H17    17
  41     6 1     0 0     0 0     0 0     0 0     0 0    0.835175   -1.060440   -1.610590     1XA   0  0.00000  0.00000 AXMC H18    18
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.981440   -0.916397   -0.220441     1XA   0  0.00000  0.00000 AXMC H19    19
  41     7 1     0 0     0 0     0 0     0 0     0 0   -2.053930    0.853562   -0.168004     1XA   0  0.00000  0.00000 AXMC H20    20
  41     7 1     0 0     0 0     0 0     0 0     0 0   -1.460990    0.036135   -1.621330     1XA   0  0.00000  0.00000 AXMC H21    21
  41    15 1     0 0     0 0     0 0     0 0     0 0    2.549270   -3.257960   -0.154778     1XA   0  0.00000  0.00000 AXMC H1     22
  41    15 1     0 0     0 0     0 0     0 0     0 0    3.057310   -2.299010   -1.555850     1XA   0  0.00000  0.00000 AXMC H2     23
  41    15 1     0 0     0 0     0 0     0 0     0 0    4.033580   -2.292580   -0.079778     1XA   0  0.00000  0.00000 AXMC H3     24
Modified: Wed Nov 25 01:09:00 1998 GMT
Page accessed 14170 times since Sat Apr 17 21:16:54 1999 GMT