|
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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
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