0 mol 19 unq 0 iso 0 dist 4.54938 8.4674 7.67038 7.82074 5.03957 10.3915 8.33878 7.97324 14.6813 10.9181 numMergedOcc 0
1 mol 19 unq 0 iso 1 dist 4.54938 7.82074 5.03957 8.4674 7.67038 10.3915 8.33878 7.97324 10.9181 14.6813 numMergedOcc 0
2 mol 43 unq 0 iso 0 dist 5.73819 6.20293 5.06502 8.93915 5.89973 6.45462 5.54797 8.92291 6.79185 8.37962 numMergedOcc 0
3 mol 43 unq 0 iso 1 dist 5.73819 8.93915 5.89973 6.20293 5.06502 6.45462 5.54797 8.92291 8.37962 6.79185 numMergedOcc 0
4 mol 43 unq 1 iso 0 dist 6.20293 5.73819 5.06502 8.93915 6.45462 5.89973 5.54797 6.79185 8.92291 8.37962 numMergedOcc 0
5 mol 43 unq 1 iso 1 dist 6.20293 8.93915 6.45462 5.73819 5.06502 5.89973 5.54797 6.79185 8.37962 8.92291 numMergedOcc 0
6 mol 43 unq 2 iso 0 dist 8.93915 5.73819 5.89973 6.20293 6.45462 5.06502 5.54797 8.37962 8.92291 6.79185 numMergedOcc 0
7 mol 43 unq 2 iso 1 dist 8.93915 6.20293 6.45462 5.73819 5.89973 5.06502 5.54797 8.37962 6.79185 8.92291 numMergedOcc 0
8 mol 54 unq 0 iso 0 dist 9.5589 6.83299 5.08001 8.10861 16.3192 14.2075 8.17454 7.56581 9.22021 14.1587 numMergedOcc 0
9 mol 54 unq 0 iso 1 dist 9.5589 8.10861 16.3192 6.83299 5.08001 14.2075 8.17454 7.56581 14.1587 9.22021 numMergedOcc 0
10 mol 54 unq 1 iso 0 dist 6.83299 9.5589 5.08001 8.10861 14.2075 16.3192 8.17454 9.22021 7.56581 14.1587 numMergedOcc 0
11 mol 54 unq 1 iso 1 dist 6.83299 8.10861 14.2075 9.5589 5.08001 16.3192 8.17454 9.22021 14.1587 7.56581 numMergedOcc 0
12 mol 73 unq 0 iso 0 dist 9.96396 6.19304 5.4148 8.70481 14.9342 13.3558 7.9151 9.33919 9.79143 6.43377 numMergedOcc 0
13 mol 73 unq 0 iso 1 dist 9.96396 8.70481 14.9342 6.19304 5.4148 13.3558 7.9151 9.33919 6.43377 9.79143 numMergedOcc 0
14 mol 73 unq 1 iso 0 dist 6.19304 9.96396 5.4148 8.70481 13.3558 14.9342 7.9151 9.79143 9.33919 6.43377 numMergedOcc 0
15 mol 73 unq 1 iso 1 dist 6.19304 8.70481 13.3558 9.96396 5.4148 14.9342 7.9151 9.79143 6.43377 9.33919 numMergedOcc 0
16 mol 73 unq 2 iso 0 dist 8.70481 9.96396 14.9342 6.19304 13.3558 5.4148 7.9151 6.43377 9.33919 9.79143 numMergedOcc 0
17 mol 73 unq 2 iso 1 dist 8.70481 6.19304 13.3558 9.96396 14.9342 5.4148 7.9151 6.43377 9.79143 9.33919 numMergedOcc 0
18 mol 85 unq 0 iso 0 dist 6.19965 7.95579 4.26409 7.66905 6.9948 10.7229 12.3178 9.30021 13.2368 5.62635 numMergedOcc 0
19 mol 85 unq 0 iso 1 dist 6.19965 7.66905 6.9948 7.95579 4.26409 10.7229 12.3178 9.30021 5.62635 13.2368 numMergedOcc 0
20 mol 85 unq 1 iso 0 dist 7.66905 7.95579 10.7229 6.19965 6.9948 4.26409 12.3178 5.62635 13.2368 9.30021 numMergedOcc 0
21 mol 85 unq 1 iso 1 dist 7.66905 6.19965 6.9948 7.95579 10.7229 4.26409 12.3178 5.62635 9.30021 13.2368 numMergedOcc 0
22 mol 85 unq 2 iso 0 dist 7.66905 7.95579 10.7229 6.19965 6.9948 4.26409 11.3372 7.07868 17.1126 13.5621 numMergedOcc 0
23 mol 85 unq 2 iso 1 dist 7.66905 6.19965 6.9948 7.95579 10.7229 4.26409 11.3372 7.07868 13.5621 17.1126 numMergedOcc 0
24 mol 100 unq 0 iso 0 dist 7.17106 9.60661 11.5403 9.35224 8.87654 7.80879 8.07089 8.20656 12.5743 14.6339 numMergedOcc 0
25 mol 100 unq 0 iso 1 dist 7.17106 9.35224 8.87654 9.60661 11.5403 7.80879 8.07089 8.20656 14.6339 12.5743 numMergedOcc 0
26 mol 100 unq 1 iso 0 dist 9.35224 9.60661 7.80879 7.17106 8.87654 11.5403 6.35939 7.5951 10.8753 10.6599 numMergedOcc 0
27 mol 100 unq 1 iso 1 dist 9.35224 7.17106 8.87654 9.60661 7.80879 11.5403 6.35939 7.5951 10.6599 10.8753 numMergedOcc 0
28 mol 100 unq 2 iso 0 dist 6.56369 7.47343 12.6515 6.65086 7.80879 8.8807 4.46114 7.5951 10.653 10.8753 numMergedOcc 0
29 mol 100 unq 2 iso 1 dist 6.56369 6.65086 7.80879 7.47343 12.6515 8.8807 4.46114 7.5951 10.8753 10.653 numMergedOcc 0
30 mol 100 unq 3 iso 0 dist 6.56369 7.47343 12.6515 9.30209 6.39938 13.887 4.46114 7.5951 10.653 12.2292 numMergedOcc 0
31 mol 100 unq 3 iso 1 dist 6.56369 9.30209 6.39938 7.47343 12.6515 13.887 4.46114 7.5951 12.2292 10.653 numMergedOcc 0
32 mol 100 unq 3 iso 0 dist 6.56369 6.65086 7.80879 9.30209 6.39938 5.38414 4.46114 7.5951 10.8753 12.2292 numMergedOcc 0
33 mol 100 unq 3 iso 1 dist 6.56369 9.30209 6.39938 6.65086 7.80879 5.38414 4.46114 7.5951 12.2292 10.8753 numMergedOcc 0
34 mol 117 unq 0 iso 0 dist 7.90328 7.83136 7.22206 7.0603 9.3584 7.21564 11.1062 8.2236 11.3487 15.9037 numMergedOcc 0
35 mol 117 unq 0 iso 1 dist 7.90328 7.0603 9.3584 7.83136 7.22206 7.21564 11.1062 8.2236 15.9037 11.3487 numMergedOcc 0
36 mol 175 unq 0 iso 0 dist 9.0018 5.6234 6.2715 6.57069 8.16421 5.35493 8.19969 5.08591 8.03727 10.9009 numMergedOcc 0
37 mol 175 unq 0 iso 1 dist 9.0018 6.57069 8.16421 5.6234 6.2715 5.35493 8.19969 5.08591 10.9009 8.03727 numMergedOcc 0
38 mol 175 unq 1 iso 0 dist 5.6234 9.0018 6.2715 6.57069 5.35493 8.16421 8.19969 8.03727 5.08591 10.9009 numMergedOcc 0
39 mol 175 unq 1 iso 1 dist 5.6234 6.57069 5.35493 9.0018 6.2715 8.16421 8.19969 8.03727 10.9009 5.08591 numMergedOcc 0
40 mol 178 unq 0 iso 0 dist 7.17202 6.69288 11.7381 6.43573 9.89739 5.34677 6.39077 7.12045 12.5736 12.52 numMergedOcc 0
41 mol 178 unq 0 iso 1 dist 7.17202 6.43573 9.89739 6.69288 11.7381 5.34677 6.39077 7.12045 12.52 12.5736 numMergedOcc 0
42 mol 178 unq 1 iso 0 dist 7.17202 6.69288 11.7381 8.81551 5.18005 14.0703 6.39077 7.12045 12.5736 8.94945 numMergedOcc 0
43 mol 178 unq 1 iso 1 dist 7.17202 8.81551 5.18005 6.69288 11.7381 14.0703 6.39077 7.12045 8.94945 12.5736 numMergedOcc 0
44 mol 178 unq 1 iso 0 dist 7.17202 6.43573 9.89739 8.81551 5.18005 10.5529 6.39077 7.12045 12.52 8.94945 numMergedOcc 0
45 mol 178 unq 1 iso 1 dist 7.17202 8.81551 5.18005 6.43573 9.89739 10.5529 6.39077 7.12045 8.94945 12.52 numMergedOcc 0
46 mol 178 unq 2 iso 0 dist 8.81551 6.69288 14.0703 6.43573 10.5529 5.34677 6.39077 8.94945 12.5736 12.52 numMergedOcc 0
47 mol 178 unq 2 iso 1 dist 8.81551 6.43573 10.5529 6.69288 14.0703 5.34677 6.39077 8.94945 12.52 12.5736 numMergedOcc 0
48 mol 178 unq 3 iso 0 dist 8.81551 6.69288 14.0703 7.17202 5.18005 11.7381 6.39077 8.94945 12.5736 7.12045 numMergedOcc 0
49 mol 178 unq 3 iso 1 dist 8.81551 7.17202 5.18005 6.69288 14.0703 11.7381 6.39077 8.94945 7.12045 12.5736 numMergedOcc 0
50 mol 178 unq 3 iso 0 dist 8.81551 6.43573 10.5529 7.17202 5.18005 9.89739 6.39077 8.94945 12.52 7.12045 numMergedOcc 0
51 mol 178 unq 3 iso 1 dist 8.81551 7.17202 5.18005 6.43573 10.5529 9.89739 6.39077 8.94945 7.12045 12.52 numMergedOcc 0
52 mol 248 unq 0 iso 0 dist 7.21521 7.69895 5.55137 8.2965 5.86196 10.8081 5.41499 9.12664 12.1448 6.51383 numMergedOcc 0
53 mol 248 unq 0 iso 1 dist 7.21521 8.2965 5.86196 7.69895 5.55137 10.8081 5.41499 9.12664 6.51383 12.1448 numMergedOcc 0
54 mol 248 unq 1 iso 0 dist 8.2965 7.69895 10.8081 7.21521 5.86196 5.55137 5.41499 6.51383 12.1448 9.12664 numMergedOcc 0
55 mol 248 unq 1 iso 1 dist 8.2965 7.21521 5.86196 7.69895 10.8081 5.55137 5.41499 6.51383 9.12664 12.1448 numMergedOcc 0
56 mol 273 unq 0 iso 0 dist 9.01049 6.92774 7.03728 9.2983 8.05475 8.55278 11.528 9.82018 13.4222 16.4346 numMergedOcc 0
57 mol 273 unq 0 iso 1 dist 9.01049 9.2983 8.05475 6.92774 7.03728 8.55278 11.528 9.82018 16.4346 13.4222 numMergedOcc 0
