0 mol 9 unq 0 iso 0 dist 7.9944 6.55811 4.58685 7.36018 5.83039 5.43306 numMergedOcc 0
1 mol 9 unq 0 iso 1 dist 7.9944 7.36018 5.83039 6.55811 4.58685 5.43306 numMergedOcc 0
2 mol 9 unq 1 iso 0 dist 7.9944 6.55811 4.58685 8.48677 9.06304 6.17866 numMergedOcc 0
3 mol 9 unq 1 iso 1 dist 7.9944 8.48677 9.06304 6.55811 4.58685 6.17866 numMergedOcc 0
4 mol 9 unq 1 iso 0 dist 7.9944 7.36018 5.83039 8.48677 9.06304 4.41171 numMergedOcc 0
5 mol 9 unq 1 iso 1 dist 7.9944 8.48677 9.06304 7.36018 5.83039 4.41171 numMergedOcc 0
6 mol 9 unq 2 iso 0 dist 7.032 8.64915 4.58685 8.17347 5.83039 5.43306 numMergedOcc 0
7 mol 9 unq 2 iso 1 dist 7.032 8.17347 5.83039 8.64915 4.58685 5.43306 numMergedOcc 0
8 mol 9 unq 3 iso 0 dist 7.032 8.64915 4.58685 7.83133 9.193 11.3401 numMergedOcc 0
9 mol 9 unq 3 iso 1 dist 7.032 7.83133 9.193 8.64915 4.58685 11.3401 numMergedOcc 0
10 mol 9 unq 3 iso 0 dist 7.032 8.17347 5.83039 7.83133 9.193 6.8386 numMergedOcc 0
11 mol 9 unq 3 iso 1 dist 7.032 7.83133 9.193 8.17347 5.83039 6.8386 numMergedOcc 0
12 mol 24 unq 0 iso 0 dist 6.72502 8.60554 6.99746 8.44664 7.6844 14.1496 numMergedOcc 0
13 mol 24 unq 0 iso 1 dist 6.72502 8.44664 7.6844 8.60554 6.99746 14.1496 numMergedOcc 0
14 mol 24 unq 1 iso 0 dist 6.72502 8.60554 6.99746 9.44691 7.05541 9.62033 numMergedOcc 0
15 mol 24 unq 1 iso 1 dist 6.72502 9.44691 7.05541 8.60554 6.99746 9.62033 numMergedOcc 0
16 mol 24 unq 1 iso 0 dist 6.72502 8.44664 7.6844 9.44691 7.05541 10.4263 numMergedOcc 0
17 mol 24 unq 1 iso 1 dist 6.72502 9.44691 7.05541 8.44664 7.6844 10.4263 numMergedOcc 0
18 mol 24 unq 2 iso 0 dist 4.93188 8.70827 9.75636 6.73939 10.0715 15.0804 numMergedOcc 0
19 mol 24 unq 2 iso 1 dist 4.93188 6.73939 10.0715 8.70827 9.75636 15.0804 numMergedOcc 0
20 mol 25 unq 0 iso 0 dist 6.90155 6.16347 11.0508 7.92503 6.61233 12.7398 numMergedOcc 0
21 mol 25 unq 0 iso 1 dist 6.90155 7.92503 6.61233 6.16347 11.0508 12.7398 numMergedOcc 0
22 mol 25 unq 1 iso 0 dist 6.6492 7.45383 11.7817 9.01548 9.12941 12.6805 numMergedOcc 0
23 mol 25 unq 1 iso 1 dist 6.6492 9.01548 9.12941 7.45383 11.7817 12.6805 numMergedOcc 0
24 mol 65 unq 0 iso 0 dist 9.14931 6.72639 9.35965 9.34791 10.7772 5.56801 numMergedOcc 0
25 mol 65 unq 0 iso 1 dist 9.14931 9.34791 10.7772 6.72639 9.35965 5.56801 numMergedOcc 0
26 mol 65 unq 1 iso 0 dist 8.37515 6.76508 7.18126 8.22785 6.00418 5.56801 numMergedOcc 0
27 mol 65 unq 1 iso 1 dist 8.37515 8.22785 6.00418 6.76508 7.18126 5.56801 numMergedOcc 0
28 mol 92 unq 0 iso 0 dist 6.61823 8.91313 14.4996 8.16392 6.90324 11.5449 numMergedOcc 0
29 mol 92 unq 0 iso 1 dist 6.61823 8.16392 6.90324 8.91313 14.4996 11.5449 numMergedOcc 0
30 mol 92 unq 1 iso 0 dist 6.49956 8.91313 12.0757 8.16392 7.64508 11.5449 numMergedOcc 0
31 mol 92 unq 1 iso 1 dist 6.49956 8.16392 7.64508 8.91313 12.0757 11.5449 numMergedOcc 0
32 mol 119 unq 0 iso 0 dist 8.56342 6.52773 6.96805 9.23858 13.3975 12.3703 numMergedOcc 0
33 mol 119 unq 0 iso 1 dist 8.56342 9.23858 13.3975 6.52773 6.96805 12.3703 numMergedOcc 0
34 mol 119 unq 1 iso 0 dist 6.37542 6.52773 4.86811 9.23858 8.00229 12.3703 numMergedOcc 0
35 mol 119 unq 1 iso 1 dist 6.37542 9.23858 8.00229 6.52773 4.86811 12.3703 numMergedOcc 0
36 mol 129 unq 0 iso 0 dist 8.03372 9.36851 6.84211 4.97175 4.53459 5.41583 numMergedOcc 0
37 mol 129 unq 0 iso 1 dist 8.03372 4.97175 4.53459 9.36851 6.84211 5.41583 numMergedOcc 0
38 mol 131 unq 0 iso 0 dist 9.29384 8.70296 10.8127 9.25558 11.2516 14.5627 numMergedOcc 0
39 mol 131 unq 0 iso 1 dist 9.29384 9.25558 11.2516 8.70296 10.8127 14.5627 numMergedOcc 0
40 mol 143 unq 0 iso 0 dist 8.41611 7.78652 15.0801 8.91301 15.0315 4.30566 numMergedOcc 0
41 mol 143 unq 0 iso 1 dist 8.41611 8.91301 15.0315 7.78652 15.0801 4.30566 numMergedOcc 0
42 mol 143 unq 1 iso 0 dist 7.63338 7.78652 11.5146 8.91301 13.434 4.30566 numMergedOcc 0
43 mol 143 unq 1 iso 1 dist 7.63338 8.91301 13.434 7.78652 11.5146 4.30566 numMergedOcc 0
44 mol 143 unq 2 iso 0 dist 9.03707 7.78652 8.97873 8.91301 6.29542 4.30566 numMergedOcc 0
45 mol 143 unq 2 iso 1 dist 9.03707 8.91301 6.29542 7.78652 8.97873 4.30566 numMergedOcc 0
46 mol 143 unq 3 iso 0 dist 7.25673 7.78652 6.60479 8.91301 7.54337 4.30566 numMergedOcc 0
47 mol 143 unq 3 iso 1 dist 7.25673 8.91301 7.54337 7.78652 6.60479 4.30566 numMergedOcc 0
48 mol 148 unq 0 iso 0 dist 9.74542 9.91993 7.23332 6.22055 7.89336 4.32771 numMergedOcc 0
49 mol 148 unq 0 iso 1 dist 9.74542 6.22055 7.89336 9.91993 7.23332 4.32771 numMergedOcc 0
50 mol 150 unq 0 iso 0 dist 9.6606 9.96691 7.35366 6.14675 7.86976 4.39943 numMergedOcc 0
51 mol 150 unq 0 iso 1 dist 9.6606 6.14675 7.86976 9.96691 7.35366 4.39943 numMergedOcc 0
52 mol 150 unq 1 iso 0 dist 9.6606 9.96691 7.35366 9.24244 11.8012 5.93611 numMergedOcc 0
53 mol 150 unq 1 iso 1 dist 9.6606 9.24244 11.8012 9.96691 7.35366 5.93611 numMergedOcc 0
54 mol 150 unq 1 iso 0 dist 9.6606 6.14675 7.86976 9.24244 11.8012 4.30207 numMergedOcc 0
55 mol 150 unq 1 iso 1 dist 9.6606 9.24244 11.8012 6.14675 7.86976 4.30207 numMergedOcc 0
56 mol 156 unq 0 iso 0 dist 7.73169 7.30357 8.40261 8.61587 12.8796 6.12113 numMergedOcc 0
57 mol 156 unq 0 iso 1 dist 7.73169 8.61587 12.8796 7.30357 8.40261 6.12113 numMergedOcc 0
58 mol 156 unq 1 iso 0 dist 5.38091 7.30357 12.4049 8.61587 11.7015 6.12113 numMergedOcc 0
59 mol 156 unq 1 iso 1 dist 5.38091 8.61587 11.7015 7.30357 12.4049 6.12113 numMergedOcc 0
60 mol 159 unq 0 iso 0 dist 7.25742 9.17787 10.3427 8.4858 7.97232 7.73341 numMergedOcc 0
61 mol 159 unq 0 iso 1 dist 7.25742 8.4858 7.97232 9.17787 10.3427 7.73341 numMergedOcc 0
62 mol 170 unq 0 iso 0 dist 8.15099 6.35982 7.29587 7.51126 8.73585 6.24983 numMergedOcc 0
63 mol 170 unq 0 iso 1 dist 8.15099 7.51126 8.73585 6.35982 7.29587 6.24983 numMergedOcc 0
64 mol 171 unq 0 iso 0 dist 7.71426 5.93786 6.29877 8.1344 5.90358 3.98338 numMergedOcc 0
65 mol 171 unq 0 iso 1 dist 7.71426 8.1344 5.90358 5.93786 6.29877 3.98338 numMergedOcc 0
66 mol 171 unq 1 iso 0 dist 5.10618 8.24693 6.29877 6.71356 5.90358 3.98338 numMergedOcc 0
67 mol 171 unq 1 iso 1 dist 5.10618 6.71356 5.90358 8.24693 6.29877 3.98338 numMergedOcc 0
68 mol 188 unq 0 iso 0 dist 8.57261 7.14503 5.0782 8.10214 5.87427 9.01338 numMergedOcc 0
69 mol 188 unq 0 iso 1 dist 8.57261 8.10214 5.87427 7.14503 5.0782 9.01338 numMergedOcc 0
70 mol 194 unq 0 iso 0 dist 8.83356 8.29382 12.361 6.72379 7.50057 6.7294 numMergedOcc 0
71 mol 194 unq 0 iso 1 dist 8.83356 6.72379 7.50057 8.29382 12.361 6.7294 numMergedOcc 0
72 mol 195 unq 0 iso 0 dist 6.60567 7.36683 6.0634 6.95086 6.74112 9.90317 numMergedOcc 0
73 mol 195 unq 0 iso 1 dist 6.60567 6.95086 6.74112 7.36683 6.0634 9.90317 numMergedOcc 0
74 mol 212 unq 0 iso 0 dist 6.29767 9.74144 9.75095 8.69988 12.8059 12.5482 numMergedOcc 0
75 mol 212 unq 0 iso 1 dist 6.29767 8.69988 12.8059 9.74144 9.75095 12.5482 numMergedOcc 0
76 mol 212 unq 1 iso 0 dist 6.29767 9.74144 9.75095 8.55903 10.7914 15.0034 numMergedOcc 0
77 mol 212 unq 1 iso 1 dist 6.29767 8.55903 10.7914 9.74144 9.75095 15.0034 numMergedOcc 0
78 mol 212 unq 2 iso 0 dist 6.29767 9.74144 9.75095 7.15603 9.63281 5.24023 numMergedOcc 0
79 mol 212 unq 2 iso 1 dist 6.29767 7.15603 9.63281 9.74144 9.75095 5.24023 numMergedOcc 0
80 mol 212 unq 1 iso 0 dist 6.29767 8.69988 12.8059 8.55903 10.7914 6.18191 numMergedOcc 0
81 mol 212 unq 1 iso 1 dist 6.29767 8.55903 10.7914 8.69988 12.8059 6.18191 numMergedOcc 0
82 mol 212 unq 2 iso 0 dist 6.29767 8.69988 12.8059 7.15603 9.63281 7.34372 numMergedOcc 0
83 mol 212 unq 2 iso 1 dist 6.29767 7.15603 9.63281 8.69988 12.8059 7.34372 numMergedOcc 0
84 mol 212 unq 2 iso 0 dist 6.29767 8.55903 10.7914 7.15603 9.63281 10.7093 numMergedOcc 0
85 mol 212 unq 2 iso 1 dist 6.29767 7.15603 9.63281 8.55903 10.7914 10.7093 numMergedOcc 0
86 mol 212 unq 3 iso 0 dist 8.74585 9.74144 15.1535 8.69988 4.21442 12.5482 numMergedOcc 0
87 mol 212 unq 3 iso 1 dist 8.74585 8.69988 4.21442 9.74144 15.1535 12.5482 numMergedOcc 0
88 mol 212 unq 4 iso 0 dist 8.74585 9.74144 15.1535 8.55903 6.69225 15.0034 numMergedOcc 0
89 mol 212 unq 4 iso 1 dist 8.74585 8.55903 6.69225 9.74144 15.1535 15.0034 numMergedOcc 0
90 mol 212 unq 5 iso 0 dist 8.74585 9.74144 15.1535 7.15603 10.1399 5.24023 numMergedOcc 0
91 mol 212 unq 5 iso 1 dist 8.74585 7.15603 10.1399 9.74144 15.1535 5.24023 numMergedOcc 0
92 mol 212 unq 4 iso 0 dist 8.74585 8.69988 4.21442 8.55903 6.69225 6.18191 numMergedOcc 0
93 mol 212 unq 4 iso 1 dist 8.74585 8.55903 6.69225 8.69988 4.21442 6.18191 numMergedOcc 0
94 mol 212 unq 5 iso 0 dist 8.74585 8.69988 4.21442 7.15603 10.1399 7.34372 numMergedOcc 0
95 mol 212 unq 5 iso 1 dist 8.74585 7.15603 10.1399 8.69988 4.21442 7.34372 numMergedOcc 0
96 mol 212 unq 5 iso 0 dist 8.74585 8.55903 6.69225 7.15603 10.1399 10.7093 numMergedOcc 0
97 mol 212 unq 5 iso 1 dist 8.74585 7.15603 10.1399 8.55903 6.69225 10.7093 numMergedOcc 0
98 mol 227 unq 0 iso 0 dist 8.03442 7.43071 12.8075 5.41321 4.59123 11.362 numMergedOcc 0
99 mol 227 unq 0 iso 1 dist 8.03442 5.41321 4.59123 7.43071 12.8075 11.362 numMergedOcc 0
100 mol 234 unq 0 iso 0 dist 9.007 6.30154 7.82953 7.32499 5.76537 10.0708 numMergedOcc 0
101 mol 234 unq 0 iso 1 dist 9.007 7.32499 5.76537 6.30154 7.82953 10.0708 numMergedOcc 0
102 mol 238 unq 0 iso 0 dist 6.66971 7.57812 4.77308 8.69104 10.2777 6.25098 numMergedOcc 0
103 mol 238 unq 0 iso 1 dist 6.66971 8.69104 10.2777 7.57812 4.77308 6.25098 numMergedOcc 0
