0 mol 43 unq 0 iso 0 dist 5.73819 6.20293 5.06502 8.93915 5.89973 6.45462 5.48048 8.44903 10.0649 13.5072 5.07458 6.66407 10.0168 10.9975 4.69849 8.13395 10.5523 8.80331 14.7803 7.05402 10.8828 numMergedOcc 0
1 mol 60 unq 0 iso 0 dist 8.7531 6.43294 5.67502 8.33063 7.29309 10.1562 9.62257 7.55695 10.0962 9.96399 8.62476 8.4312 7.57295 12.8147 5.71764 10.6819 11.1899 6.65595 16.4714 13.0114 7.80499 numMergedOcc 0
2 mol 60 unq 1 iso 0 dist 8.7531 6.43294 5.67502 8.33063 7.29309 10.1562 9.62257 7.55695 10.0962 9.96399 8.62476 8.4312 7.57295 12.8147 5.71764 11.3621 12.4656 9.25011 17.3965 11.343 5.6397 numMergedOcc 0
3 mol 60 unq 2 iso 0 dist 8.7531 6.43294 5.67502 8.33063 7.29309 10.1562 9.62257 7.55695 10.0962 9.96399 8.62476 8.4312 7.57295 12.8147 5.71764 5.51199 11.6311 8.52121 13.1051 9.79058 6.55502 numMergedOcc 0
4 mol 73 unq 0 iso 0 dist 6.19304 9.96396 5.4148 8.70481 13.3558 14.9342 8.26458 8.73253 7.04044 10.3244 6.20232 8.68662 12.2276 13.8931 10.9746 15.7123 10.2049 9.38498 20.257 15.7304 18.7673 numMergedOcc 0
5 mol 73 unq 1 iso 0 dist 6.19304 9.96396 5.4148 8.70481 13.3558 14.9342 8.26458 8.73253 7.04044 10.3244 6.20232 8.68662 12.2276 13.8931 10.9746 12.016 11.6369 9.75218 10.1207 8.35241 17.2422 numMergedOcc 0
6 mol 73 unq 2 iso 0 dist 6.19304 9.96396 5.4148 8.70481 13.3558 14.9342 8.26458 8.73253 7.04044 10.3244 5.70116 7.4369 9.73086 12.8207 7.8972 15.7123 10.2049 9.38498 20.257 15.7304 17.4121 numMergedOcc 0
7 mol 73 unq 3 iso 0 dist 6.19304 9.96396 5.4148 8.70481 13.3558 14.9342 8.26458 8.73253 7.04044 10.3244 5.70116 7.4369 9.73086 12.8207 7.8972 12.016 11.6369 9.75218 10.1207 8.35241 14.844 numMergedOcc 0
8 mol 73 unq 4 iso 0 dist 8.70481 9.96396 14.9342 6.19304 13.3558 5.4148 14.8866 8.85586 16.8706 18.0011 11.2069 5.5087 13.3207 13.8368 5.50891 15.7123 20.257 9.38498 10.2049 23.7349 19.0013 numMergedOcc 0
9 mol 73 unq 5 iso 0 dist 8.70481 9.96396 14.9342 6.19304 13.3558 5.4148 14.8866 8.85586 16.8706 18.0011 11.2069 5.5087 13.3207 13.8368 5.50891 12.016 10.1207 9.75218 11.6369 10.6419 6.19168 numMergedOcc 0
10 mol 73 unq 6 iso 0 dist 8.70481 9.96396 14.9342 6.19304 13.3558 5.4148 14.8866 8.85586 16.8706 18.0011 10.6713 6.08682 14.498 14.5999 4.75954 15.7123 20.257 9.38498 10.2049 23.7349 21.9204 numMergedOcc 0
11 mol 73 unq 7 iso 0 dist 8.70481 9.96396 14.9342 6.19304 13.3558 5.4148 14.8866 8.85586 16.8706 18.0011 10.6713 6.08682 14.498 14.5999 4.75954 12.016 10.1207 9.75218 11.6369 10.6419 10.532 numMergedOcc 0
12 mol 73 unq 8 iso 0 dist 8.70481 9.96396 14.9342 6.19304 13.3558 5.4148 8.05119 7.11 12.4407 12.0613 11.2069 5.5087 13.3207 13.8368 7.50869 15.7123 20.257 9.38498 10.2049 20.464 19.0013 numMergedOcc 0
13 mol 73 unq 9 iso 0 dist 8.70481 9.96396 14.9342 6.19304 13.3558 5.4148 8.05119 7.11 12.4407 12.0613 11.2069 5.5087 13.3207 13.8368 7.50869 12.016 10.1207 9.75218 11.6369 11.2112 6.19168 numMergedOcc 0
14 mol 73 unq 10 iso 0 dist 8.70481 9.96396 14.9342 6.19304 13.3558 5.4148 8.05119 7.11 12.4407 12.0613 10.6713 6.08682 14.498 14.5999 3.6807 15.7123 20.257 9.38498 10.2049 20.464 21.9204 numMergedOcc 0
15 mol 73 unq 11 iso 0 dist 8.70481 9.96396 14.9342 6.19304 13.3558 5.4148 8.05119 7.11 12.4407 12.0613 10.6713 6.08682 14.498 14.5999 3.6807 12.016 10.1207 9.75218 11.6369 11.2112 10.532 numMergedOcc 0
16 mol 85 unq 0 iso 0 dist 7.66905 7.47541 5.42586 5.73196 10.1164 6.87425 10.121 7.33422 12.3486 14.9249 5.59906 7.7068 10.2413 11.2056 6.33204 6.9948 6.19965 7.97049 11.2656 7.91778 4.41789 numMergedOcc 0
17 mol 100 unq 0 iso 0 dist 7.47343 6.65086 8.8807 6.56369 12.6515 7.80879 14.9392 9.00544 17.8663 20.2183 5.9143 7.82475 11.9928 10.694 11.3766 5.88134 12.0662 9.60661 9.35224 18.942 9.70168 numMergedOcc 0
18 mol 100 unq 1 iso 0 dist 7.47343 6.65086 8.8807 6.56369 12.6515 7.80879 14.9392 9.00544 17.8663 20.2183 5.47563 5.35782 9.94341 9.82522 10.5056 5.88134 12.0662 9.60661 9.35224 18.942 10.8282 numMergedOcc 0
19 mol 100 unq 2 iso 0 dist 7.47343 6.65086 8.8807 6.56369 12.6515 7.80879 12.6602 7.12017 12.6061 18.4011 5.9143 7.82475 11.9928 10.694 13.4027 5.88134 12.0662 9.60661 9.35224 14.8903 9.70168 numMergedOcc 0
20 mol 100 unq 3 iso 0 dist 7.47343 6.65086 8.8807 6.56369 12.6515 7.80879 12.6602 7.12017 12.6061 18.4011 5.47563 5.35782 9.94341 9.82522 12.068 5.88134 12.0662 9.60661 9.35224 14.8903 10.8282 numMergedOcc 0
21 mol 100 unq 4 iso 0 dist 7.47343 6.65086 8.8807 9.30209 13.887 5.38414 14.9392 9.00544 17.8663 22.6977 5.9143 7.82475 11.9928 14.966 11.3766 5.88134 12.0662 9.60661 10.5853 18.942 9.70168 numMergedOcc 0
22 mol 100 unq 5 iso 0 dist 7.47343 6.65086 8.8807 9.30209 13.887 5.38414 14.9392 9.00544 17.8663 22.6977 5.47563 5.35782 9.94341 13.4844 10.5056 5.88134 12.0662 9.60661 10.5853 18.942 10.8282 numMergedOcc 0
23 mol 100 unq 6 iso 0 dist 7.47343 6.65086 8.8807 9.30209 13.887 5.38414 12.6602 7.12017 12.6061 17.8494 5.9143 7.82475 11.9928 14.966 13.4027 5.88134 12.0662 9.60661 10.5853 14.8903 9.70168 numMergedOcc 0
24 mol 100 unq 7 iso 0 dist 7.47343 6.65086 8.8807 9.30209 13.887 5.38414 12.6602 7.12017 12.6061 17.8494 5.47563 5.35782 9.94341 13.4844 12.068 5.88134 12.0662 9.60661 10.5853 14.8903 10.8282 numMergedOcc 0
25 mol 100 unq 8 iso 0 dist 7.47343 6.56369 12.6515 6.65086 8.8807 7.80879 14.9392 9.00544 20.2183 17.8663 5.9143 7.82475 10.694 11.9928 11.3766 5.88134 12.0662 9.35224 9.60661 18.942 9.70168 numMergedOcc 0
26 mol 100 unq 9 iso 0 dist 7.47343 6.56369 12.6515 6.65086 8.8807 7.80879 14.9392 9.00544 20.2183 17.8663 5.47563 5.35782 9.82522 9.94341 10.5056 5.88134 12.0662 9.35224 9.60661 18.942 10.8282 numMergedOcc 0
27 mol 100 unq 10 iso 0 dist 7.47343 6.56369 12.6515 6.65086 8.8807 7.80879 12.6602 7.12017 18.4011 12.6061 5.9143 7.82475 10.694 11.9928 13.4027 5.88134 12.0662 9.35224 9.60661 14.8903 9.70168 numMergedOcc 0
28 mol 100 unq 11 iso 0 dist 7.47343 6.56369 12.6515 6.65086 8.8807 7.80879 12.6602 7.12017 18.4011 12.6061 5.47563 5.35782 9.82522 9.94341 12.068 5.88134 12.0662 9.35224 9.60661 14.8903 10.8282 numMergedOcc 0
29 mol 100 unq 12 iso 0 dist 7.47343 6.56369 12.6515 9.30209 13.887 6.39938 14.9392 9.00544 20.2183 22.6977 5.9143 7.82475 10.694 14.966 11.3766 5.88134 12.0662 9.35224 10.5853 18.942 9.70168 numMergedOcc 0
30 mol 100 unq 13 iso 0 dist 7.47343 6.56369 12.6515 9.30209 13.887 6.39938 14.9392 9.00544 20.2183 22.6977 5.47563 5.35782 9.82522 13.4844 10.5056 5.88134 12.0662 9.35224 10.5853 18.942 10.8282 numMergedOcc 0
31 mol 100 unq 14 iso 0 dist 7.47343 6.56369 12.6515 9.30209 13.887 6.39938 12.6602 7.12017 18.4011 17.8494 5.9143 7.82475 10.694 14.966 13.4027 5.88134 12.0662 9.35224 10.5853 14.8903 9.70168 numMergedOcc 0
32 mol 100 unq 15 iso 0 dist 7.47343 6.56369 12.6515 9.30209 13.887 6.39938 12.6602 7.12017 18.4011 17.8494 5.47563 5.35782 9.82522 13.4844 12.068 5.88134 12.0662 9.35224 10.5853 14.8903 10.8282 numMergedOcc 0
33 mol 134 unq 0 iso 0 dist 8.94367 6.37586 5.49782 6.49416 8.80819 5.00817 9.4027 8.20836 10.873 13.846 8.06642 7.21868 7.93372 11.988 4.935 6.81259 9.86662 9.71307 12.5075 5.12325 4.00092 numMergedOcc 0
34 mol 134 unq 1 iso 0 dist 8.94367 6.49416 8.80819 6.37586 5.49782 5.00817 9.4027 8.20836 13.846 10.873 8.06642 7.21868 11.988 7.93372 4.935 5.00526 11.9139 6.54501 9.5126 13.1292 12.847 numMergedOcc 0
35 mol 152 unq 0 iso 0 dist 8.56324 6.70283 7.65448 7.16148 10.6875 5.49936 9.35627 9.77552 8.28642 13.1536 5.39112 6.59889 6.70693 10.4895 4.71678 5.42328 10.399 5.87555 8.87437 5.70788 4.94983 numMergedOcc 0
36 mol 152 unq 1 iso 0 dist 8.56324 6.70283 7.65448 7.16148 10.6875 5.49936 9.35627 9.77552 8.28642 13.1536 5.39112 6.59889 6.70693 10.4895 4.71678 6.4896 14.1618 8.67331 8.05741 11.2078 9.67475 numMergedOcc 0
37 mol 152 unq 2 iso 0 dist 8.56324 6.70283 7.65448 7.16148 10.6875 5.49936 9.35627 9.77552 8.28642 13.1536 4.84714 8.9192 9.27706 11.6735 7.11377 5.42328 10.399 5.87555 8.87437 5.70788 5.97582 numMergedOcc 0
38 mol 152 unq 3 iso 0 dist 8.56324 6.70283 7.65448 7.16148 10.6875 5.49936 9.35627 9.77552 8.28642 13.1536 4.84714 8.9192 9.27706 11.6735 7.11377 6.4896 14.1618 8.67331 8.05741 11.2078 9.20746 numMergedOcc 0
39 mol 152 unq 4 iso 0 dist 8.56324 7.16148 10.6875 6.70283 7.65448 5.49936 9.35627 9.77552 13.1536 8.28642 5.39112 6.59889 10.4895 6.70693 4.71678 5.42328 10.399 8.87437 5.87555 5.70788 4.94983 numMergedOcc 0
40 mol 152 unq 5 iso 0 dist 8.56324 7.16148 10.6875 6.70283 7.65448 5.49936 9.35627 9.77552 13.1536 8.28642 5.39112 6.59889 10.4895 6.70693 4.71678 6.4896 14.1618 8.05741 8.67331 11.2078 9.67475 numMergedOcc 0
41 mol 152 unq 6 iso 0 dist 8.56324 7.16148 10.6875 6.70283 7.65448 5.49936 9.35627 9.77552 13.1536 8.28642 4.84714 8.9192 11.6735 9.27706 7.11377 5.42328 10.399 8.87437 5.87555 5.70788 5.97582 numMergedOcc 0
42 mol 152 unq 7 iso 0 dist 8.56324 7.16148 10.6875 6.70283 7.65448 5.49936 9.35627 9.77552 13.1536 8.28642 4.84714 8.9192 11.6735 9.27706 7.11377 6.4896 14.1618 8.05741 8.67331 11.2078 9.20746 numMergedOcc 0
43 mol 152 unq 8 iso 0 dist 6.70283 7.16148 5.49936 8.56324 7.65448 10.6875 9.35627 8.28642 13.1536 9.77552 5.39112 6.70693 10.4895 6.59889 4.71678 5.42328 5.87555 8.87437 10.399 5.70788 4.94983 numMergedOcc 0
44 mol 152 unq 9 iso 0 dist 6.70283 7.16148 5.49936 8.56324 7.65448 10.6875 9.35627 8.28642 13.1536 9.77552 5.39112 6.70693 10.4895 6.59889 4.71678 6.4896 8.67331 8.05741 14.1618 11.2078 9.67475 numMergedOcc 0
45 mol 186 unq 0 iso 0 dist 7.54065 8.87694 5.74635 9.70748 13.8792 14.9058 8.90184 7.20574 6.85302 18.0414 11.0961 6.61112 11.456 18.4751 8.58039 9.50685 10.7914 9.09754 18.6929 4.37002 12.4091 numMergedOcc 0
46 mol 227 unq 0 iso 0 dist 8.65997 7.22101 5.22356 9.34734 7.60506 6.99063 11.0628 5.4694 8.38865 12.9778 5.0317 6.91318 5.23634 10.7855 7.3164 4.39704 10.8157 7.09863 10.4905 12.9587 5.83175 numMergedOcc 0
47 mol 227 unq 1 iso 0 dist 8.65997 7.22101 5.22356 7.56888 9.70012 10.8658 11.0628 5.4694 8.38865 13.9676 5.0317 6.91318 5.23634 11.2661 7.3164 4.39704 10.8157 7.09863 11.0431 12.9587 5.83175 numMergedOcc 0
48 mol 227 unq 2 iso 0 dist 8.65997 7.22101 5.22356 7.55216 12.9332 12.4689 11.0628 5.4694 8.38865 16.9219 5.0317 6.91318 5.23634 12.3663 7.3164 4.39704 10.8157 7.09863 10.0334 12.9587 5.83175 numMergedOcc 0
49 mol 252 unq 0 iso 0 dist 7.19638 8.33025 14.9102 9.2288 11.7918 8.41807 5.25252 6.86945 12.322 12.2615 7.40852 7.15764 13.1298 10.5687 4.34126 6.0987 10.5136 8.1148 8.1715 6.28227 5.6214 numMergedOcc 0
50 mol 252 unq 1 iso 0 dist 7.19638 9.2288 11.7918 8.33025 14.9102 8.41807 5.25252 6.86945 12.2615 12.322 7.40852 7.15764 10.5687 13.1298 4.34126 6.0987 10.5136 8.1715 8.1148 6.28227 5.6214 numMergedOcc 0
51 mol 259 unq 0 iso 0 dist 7.46176 7.88519 6.96053 7.84554 7.64658 4.86771 5.60748 8.55558 10.5803 12.4037 10.067 5.85442 10.3406 12.8546 7.32929 4.69778 10.3935 8.13497 9.95973 6.1686 11.4598 numMergedOcc 0
52 mol 259 unq 1 iso 0 dist 7.46176 7.88519 6.96053 7.84554 7.64658 4.86771 5.60748 8.55558 10.5803 12.4037 11.6988 6.95511 9.46361 12.8903 9.55426 4.69778 10.3935 8.13497 9.95973 6.1686 12.2293 numMergedOcc 0
53 mol 259 unq 2 iso 0 dist 7.46176 7.88519 6.96053 9.18903 10.5239 10.4881 5.60748 8.55558 10.5803 14.4498 10.067 5.85442 10.3406 16.0301 7.32929 4.69778 10.3935 8.13497 12.6839 6.1686 11.4598 numMergedOcc 0
54 mol 259 unq 3 iso 0 dist 7.46176 7.88519 6.96053 9.18903 10.5239 10.4881 5.60748 8.55558 10.5803 14.4498 11.6988 6.95511 9.46361 17.104 9.55426 4.69778 10.3935 8.13497 12.6839 6.1686 12.2293 numMergedOcc 0
