107 MOL 0 1 1 -15.9461 -2.9872 0.0000C 2 2 -15.9461 -4.5272 0.0000C 3 8 -14.6124 -5.2972 0.0000O 4 2 -14.6124 -6.8372 0.0000C 5 8 -13.1722 -7.3045 0.0000O 6 1 -11.8893 -6.4381 0.0000C 7 2 -10.5668 -7.3210 0.0000C 8 8 -10.6000 -9.0216 0.0000O 9 2 -9.5660 -9.1024 0.0000C 10 8 -10.6325 -10.2813 0.0000O 11 2 -8.2904 -8.2396 0.0000C 12 19 -6.7969 -8.4347 0.0000N 13 1 -7.0338 -10.2282 0.0000C 14 1 -6.3413 -11.8844 0.0000C 15 8 -8.2885 -11.1867 0.0000O 16 2 -7.9061 -7.1315 0.0000C 17 8 -7.2398 -5.8330 0.0000O 18 2 -9.2912 -6.4582 0.0000C 19 8 -9.4776 -4.8507 0.0000O 20 2 -8.1250 -4.0593 0.0000C 21 8 -6.7400 -4.7326 0.0000O 22 2 -5.4643 -3.8698 0.0000C 23 1 -4.0403 -4.0095 0.0000C 24 8 -3.0493 -5.1737 0.0000O 25 2 -5.5738 -2.3336 0.0000C 26 8 -4.2805 -1.3845 0.0000O 27 2 -2.9131 -2.1441 0.0000C 28 8 -2.8037 -3.6802 0.0000O 29 2 -1.4187 -4.3535 0.0000C 30 4 -0.2369 -5.4310 0.0000C 31 8 0.7515 -6.6327 0.0000O 32 2 0.1851 -8.0991 0.0000C 33 8 1.5701 -8.7724 0.0000O 34 2 1.6795 -10.3085 0.0000C 35 1 3.1998 -10.7402 0.0000C 36 8 4.7018 -10.3475 0.0000O 37 2 0.4039 -11.1713 0.0000C 38 8 0.5139 -12.7831 0.0000O 39 2 -0.9811 -10.4980 0.0000C 40 8 -1.3816 -12.0669 0.0000O 41 2 -1.0905 -8.9619 0.0000C 42 8 -2.4993 -8.3815 0.0000O 43 2 -3.7511 -9.1514 0.0000C 44 8 -3.6417 -10.6875 0.0000O 45 2 -4.9173 -11.5503 0.0000C 46 4 -3.9413 -12.8564 0.0000C 47 8 -3.2998 -14.2973 0.0000O 48 2 -6.3023 -10.8770 0.0000C 49 8 -7.5142 -11.9358 0.0000O 50 2 -7.4685 -13.2759 0.0000C 51 8 -6.0788 -13.9395 0.0000O 52 2 -5.9586 -15.4748 0.0000C 53 1 -4.5689 -16.1383 0.0000C 54 8 -4.4486 -17.6736 0.0000O 55 2 -7.2281 -16.3465 0.0000C 56 8 -7.1079 -17.8818 0.0000O 57 2 -8.6178 -15.6830 0.0000C 58 8 -9.8873 -16.5547 0.0000O 59 2 -8.7380 -14.1477 0.0000C 60 8 -10.3242 -14.5873 0.0000O 61 2 -6.4117 -9.3409 0.0000C 62 8 -7.8193 -9.3411 0.0000O 63 2 -9.0723 -9.5304 0.0000C 64 8 -10.1801 -8.4606 0.0000O 65 2 -11.6604 -8.8850 0.0000C 66 1 -12.7681 -7.8151 0.0000C 67 2 -12.0331 -10.3792 0.0000C 68 8 -13.5134 -10.8036 0.0000O 69 2 -10.9253 -11.4490 0.0000C 70 8 -11.2980 -12.9433 0.0000O 71 2 -9.4450 -11.0246 0.0000C 72 8 -9.9927 -12.5493 0.0000O 73 2 -5.1361 -8.4781 0.0000C 74 19 -5.3233 -7.0019 0.0000N 75 1 -3.7376 -6.9218 0.0000C 76 1 -2.1913 -6.7111 0.0000C 77 8 -4.6699 -5.6950 0.0000O 78 2 -0.1431 -3.4907 0.0000C 79 8 1.4831 -3.5799 0.0000O 80 2 -0.2525 -1.9546 0.0000C 81 8 1.1213 -1.0959 0.0000O 82 2 0.9137 0.4443 0.0000C 83 8 -0.4713 1.1176 0.0000O 84 2 -0.5808 2.6537 0.0000C 85 1 -1.9890 3.4699 0.0000C 86 8 -2.5437 4.9828 0.0000O 87 2 0.6948 3.5165 0.0000C 88 8 0.8952 5.1267 0.0000O 89 2 2.0799 2.8432 0.0000C 90 8 3.4455 3.6108 0.0000O 91 2 2.1893 1.3071 0.0000C 92 8 3.6133 0.6276 0.0000O 93 2 -1.6375 -1.2813 0.0000C 94 8 -2.4298 0.0819 0.0000O 95 2 -6.9588 -1.6603 0.0000C 96 8 -6.6966 -0.1058 0.0000O 97 2 -8.2344 -2.5232 0.0000C 98 19 -9.5375 -1.6031 0.0000N 99 2 -10.1592 -0.0939 0.0000C 100 1 -11.6250 0.4351 0.0000C 101 8 -9.3282 1.2992 0.0000O 102 2 -15.9461 -7.6072 0.0000C 103 8 -16.2373 -9.1965 0.0000O 104 2 -17.2798 -6.8372 0.0000C 105 8 -18.6134 -7.6072 0.0000O 106 2 -17.2798 -5.2972 0.0000C 107 8 -18.6134 -4.5272 0.0000O 115 MOL 1 2 1 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 7 6 1 7 7 8 1 8 8 9 1 9 9 10 1 10 9 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 13 15 2 15 11 16 1 16 16 17 1 17 16 18 1 18 7 18 1 19 18 19 1 20 20 19 1 21 20 21 1 22 21 22 1 23 22 23 1 24 23 24 1 25 22 25 1 26 25 26 1 27 27 26 1 28 27 28 1 29 28 29 1 30 29 30 1 31 30 31 1 32 32 31 1 33 32 33 1 34 33 34 1 35 34 35 1 36 35 36 1 37 34 37 1 38 37 38 1 39 37 39 1 40 39 40 1 41 39 41 1 42 32 41 1 43 41 42 1 44 43 42 1 45 43 44 1 46 44 45 1 47 45 46 1 48 46 47 1 49 45 48 1 50 48 49 1 51 50 49 1 52 50 51 1 53 51 52 1 54 52 53 1 55 53 54 1 56 52 55 1 57 55 56 1 58 55 57 1 59 57 58 1 60 57 59 1 61 50 59 1 62 59 60 1 63 48 61 1 64 61 62 1 65 63 62 1 66 63 64 1 67 64 65 1 68 65 66 1 69 65 67 1 70 67 68 1 71 67 69 1 72 69 70 1 73 69 71 1 74 63 71 1 75 71 72 1 76 61 73 1 77 43 73 1 78 73 74 1 79 74 75 1 80 75 76 1 81 75 77 2 82 29 78 1 83 78 79 1 84 78 80 1 85 80 81 1 86 82 81 1 87 82 83 1 88 83 84 1 89 84 85 1 90 85 86 1 91 84 87 1 92 87 88 1 93 87 89 1 94 89 90 1 95 89 91 1 96 82 91 1 97 91 92 1 98 80 93 1 99 27 93 1 100 93 94 1 101 25 95 1 102 95 96 1 103 95 97 1 104 20 97 1 105 97 98 1 106 98 99 1 107 99 100 1 108 99 101 2 109 4 102 1 110 102 103 1 111 102 104 1 112 104 105 1 113 104 106 1 114 2 106 1 115 106 107 1 0 MOL