1 119 Long Chain n-Alkane, C39H80 2 1 C 0.120902 0.140250 0.335094 1 2 40 41 42 3 2 C 0.165121 0.009423 1.863347 1 1 3 43 44 4 3 C 1.599589 0.117553 2.404700 1 2 4 45 46 5 4 C 1.647989 -0.013070 3.935784 1 3 5 47 48 6 5 C 3.083036 0.095151 4.476817 1 4 6 49 50 7 6 C 3.131438 -0.035476 6.007950 1 5 7 51 52 8 7 C 4.566493 0.072751 6.548935 1 6 8 53 54 9 8 C 4.614884 -0.057877 8.080061 1 7 9 55 56 10 9 C 6.049938 0.050351 8.621037 1 8 10 57 58 11 10 C 6.098326 -0.080277 10.152162 1 9 11 59 60 12 11 C 7.533381 0.027950 10.693135 1 10 12 61 62 13 12 C 7.581768 -0.102678 12.224260 1 11 13 63 64 14 13 C 9.016823 0.005550 12.765233 1 12 14 65 66 15 14 C 9.065209 -0.125078 14.296357 1 13 15 67 68 16 15 C 10.500264 -0.016850 14.837330 1 14 16 69 70 17 16 C 10.548651 -0.147478 16.368454 1 15 17 71 72 18 17 C 11.983706 -0.039251 16.909426 1 16 18 73 74 19 18 C 12.032092 -0.169879 18.440551 1 17 19 75 76 20 19 C 13.467147 -0.061651 18.981523 1 18 20 77 78 21 20 C 13.515533 -0.192279 20.512648 1 19 21 79 80 22 21 C 14.950588 -0.084051 21.053620 1 20 22 81 82 23 22 C 14.998975 -0.214679 22.584744 1 21 23 83 84 24 23 C 16.434030 -0.106451 23.125717 1 22 24 85 86 25 24 C 16.482416 -0.237079 24.656841 1 23 25 87 88 26 25 C 17.917471 -0.128852 25.197813 1 24 26 89 90 27 26 C 17.965858 -0.259480 26.728938 1 25 27 91 92 28 27 C 19.400913 -0.151252 27.269910 1 26 28 93 94 29 28 C 19.449300 -0.281880 28.801035 1 27 29 95 96 30 29 C 20.884355 -0.173652 29.342008 1 28 30 97 98 31 30 C 20.932742 -0.304280 30.873132 1 29 31 99 100 32 31 C 22.367797 -0.196053 31.414106 1 30 32 101 102 33 32 C 22.416187 -0.326680 32.945231 1 31 33 103 104 34 33 C 23.851243 -0.218453 33.486208 1 32 34 105 106 35 34 C 23.899641 -0.349080 35.017337 1 33 35 107 108 36 35 C 25.334699 -0.240853 35.558326 1 34 36 109 110 37 36 C 25.383145 -0.371476 37.089464 1 35 37 111 112 38 37 C 26.818157 -0.263253 37.630435 1 36 38 113 114 39 38 C 26.867094 -0.393783 39.161128 1 37 39 115 116 40 39 C 28.300777 -0.285272 39.697233 1 38 117 118 119 41 40 H -0.924657 0.059986 -0.043159 5 1 42 41 H 0.720632 -0.661253 -0.154611 5 1 43 42 H 0.526257 1.124045 0.003844 5 1 44 43 H -0.467951 0.808142 2.318761 5 2 45 44 H -0.274045 -0.972848 2.160688 5 2 46 45 H 2.228664 -0.681216 1.944788 5 3 47 46 H 2.034755 1.099800 2.102864 5 3 48 47 H 1.212391 -0.995329 4.236932 5 4 49 48 H 1.018477 0.785737 4.395012 5 4 50 49 H 3.712526 -0.703647 4.017541 5 5 51 50 H 3.518613 1.077405 4.175619 5 5 52 51 H 2.501965 0.763325 6.467242 5 6 53 52 H 2.695878 -1.017731 6.309164 5 6 54 53 H 5.002061 1.055007 6.247732 5 7 55 54 H 5.195974 -0.726050 6.089653 5 7 56 55 H 4.179321 -1.040133 8.381270 5 8 57 56 H 3.985408 0.740924 8.539349 5 8 58 57 H 6.485503 1.032607 8.319831 5 9 59 58 H 6.679416 -0.748451 8.161752 5 9 60 59 H 5.468850 0.718524 10.611448 5 10 61 60 H 5.662763 -1.062534 10.453369 5 10 62 61 H 8.162858 -0.770851 10.233850 5 11 63 62 H 7.968945 1.010206 10.391929 5 11 64 63 H 6.952291 0.696124 12.683546 5 12 65 64 H 7.146205 -1.084934 12.525467 5 12 66 65 H 9.646300 -0.793252 12.305947 5 13 67 66 H 9.452386 0.987806 12.464026 5 13 68 67 H 8.435733 0.673723 14.755643 5 14 69 68 H 8.629646 -1.107334 14.597564 5 14 70 69 H 11.129741 -0.815652 14.378044 5 15 71 70 H 10.935828 0.965406 14.536123 5 15 72 71 H 9.919174 0.651323 16.827740 5 16 73 72 H 10.113087 -1.129735 16.669661 5 16 74 73 H 12.613182 -0.838052 16.450140 5 17 75 74 H 12.419269 0.943006 16.608220 5 17 76 75 H 11.596529 -1.152135 18.741758 5 18 77 76 H 11.402616 0.628923 18.899837 5 18 78 77 H 13.902710 0.920605 18.680316 5 19 79 78 H 14.096624 -0.860452 18.522237 5 19 80 79 H 13.079970 -1.174535 20.813855 5 20 81 80 H 12.886057 0.606523 20.971934 5 20 82 81 H 15.580065 -0.882853 20.594334 5 21 83 82 H 15.386152 0.898205 20.752413 5 21 84 83 H 14.369498 0.584122 23.044030 5 22 85 84 H 14.563412 -1.196935 22.885951 5 22 86 85 H 17.063506 -0.905253 22.666431 5 23 87 86 H 16.869593 0.875805 22.824510 5 23 88 87 H 16.046853 -1.219336 24.958048 5 24 89 88 H 15.852940 0.561722 25.116127 5 24 90 89 H 18.353035 0.853405 24.896606 5 25 91 90 H 18.546948 -0.927653 24.738527 5 25 92 91 H 17.530294 -1.241736 27.030145 5 26 93 92 H 17.336381 0.539322 27.188224 5 26 94 93 H 20.030389 -0.950054 26.810624 5 27 95 94 H 19.836476 0.831004 26.968703 5 27 96 95 H 18.819823 0.516922 29.260321 5 28 97 96 H 19.013736 -1.264136 29.102242 5 28 98 97 H 21.319918 0.808604 29.040800 5 29 99 98 H 21.513831 -0.972454 28.882721 5 29 100 99 H 20.303265 0.494521 31.332418 5 30 101 100 H 20.497178 -1.286536 31.174339 5 30 102 101 H 22.803360 0.786204 31.112898 5 31 103 102 H 22.997273 -0.994854 30.954819 5 31 104 103 H 21.980622 -1.308936 33.246437 5 32 105 104 H 21.786709 0.472121 33.404516 5 32 106 105 H 24.286803 0.763803 33.184996 5 33 107 106 H 24.480716 -1.017254 33.026917 5 33 108 107 H 23.270159 0.449721 35.476617 5 34 109 108 H 23.464072 -1.331336 35.318538 5 34 110 109 H 25.770258 0.741401 35.257104 5 35 111 110 H 25.964170 -1.039651 35.099025 5 35 112 111 H 24.947626 -1.353736 37.390722 5 36 113 112 H 24.753712 0.427330 37.548802 5 36 114 113 H 27.254188 0.718982 37.329807 5 37 115 114 H 27.448097 -1.062034 37.171732 5 37 116 115 H 26.240124 0.404845 39.625064 5 38 117 116 H 26.434029 -1.376146 39.466990 5 38 118 117 H 28.320974 -0.381629 40.807647 5 39 119 118 H 28.949431 -1.087513 39.275867 5 39 120 119 H 28.755056 0.697784 39.434322 5 39 121