0 mol 14 unq 0 iso 0 dist 8.13983 3.77264 6.45858 5.63648 6.38364 4.05028 numMergedOcc 0
1 mol 14 unq 0 iso 1 dist 6.45858 3.77264 8.13983 4.05028 6.38364 5.63648 numMergedOcc 0
2 mol 59 unq 0 iso 0 dist 7.7978 3.60121 9.55751 6.8958 7.17396 5.85228 numMergedOcc 0
3 mol 59 unq 0 iso 1 dist 9.55751 3.60121 7.7978 5.85228 7.17396 6.8958 numMergedOcc 0
4 mol 61 unq 0 iso 0 dist 7.52103 8.61908 8.46556 6.16737 6.72123 4.90701 numMergedOcc 0
5 mol 61 unq 0 iso 1 dist 8.46556 8.61908 7.52103 4.90701 6.72123 6.16737 numMergedOcc 0
6 mol 71 unq 0 iso 0 dist 7.35142 10.3874 9.50139 4.93292 7.38797 6.53623 numMergedOcc 0
7 mol 71 unq 0 iso 1 dist 9.50139 10.3874 7.35142 6.53623 7.38797 4.93292 numMergedOcc 0
8 mol 86 unq 0 iso 0 dist 8.88225 7.3718 9.49308 8.73453 9.5497 10.7693 numMergedOcc 0
9 mol 86 unq 0 iso 1 dist 9.49308 7.3718 8.88225 10.7693 9.5497 8.73453 numMergedOcc 0
10 mol 88 unq 0 iso 0 dist 9.72689 14.8895 7.74197 13.7794 9.36773 4.0486 numMergedOcc 0
11 mol 88 unq 0 iso 1 dist 7.74197 14.8895 9.72689 4.0486 9.36773 13.7794 numMergedOcc 0
12 mol 98 unq 0 iso 0 dist 5.9747 4.24815 4.50572 4.75138 5.08437 6.88489 numMergedOcc 0
13 mol 98 unq 0 iso 1 dist 4.50572 4.24815 5.9747 6.88489 5.08437 4.75138 numMergedOcc 0
14 mol 98 unq 1 iso 0 dist 5.9747 4.24815 4.50572 10.4417 6.48948 9.63267 numMergedOcc 0
15 mol 98 unq 1 iso 1 dist 4.50572 4.24815 5.9747 9.63267 6.48948 10.4417 numMergedOcc 0
16 mol 98 unq 2 iso 0 dist 5.9747 4.24815 4.50572 11.3628 6.10456 9.82583 numMergedOcc 0
17 mol 98 unq 2 iso 1 dist 4.50572 4.24815 5.9747 9.82583 6.10456 11.3628 numMergedOcc 0
18 mol 115 unq 0 iso 0 dist 4.98864 5.11161 7.95871 6.59772 6.11741 4.86477 numMergedOcc 0
19 mol 115 unq 0 iso 1 dist 7.95871 5.11161 4.98864 4.86477 6.11741 6.59772 numMergedOcc 0
20 mol 115 unq 1 iso 0 dist 4.98864 5.11161 7.95871 10.9437 7.88312 12.0354 numMergedOcc 0
21 mol 115 unq 1 iso 1 dist 7.95871 5.11161 4.98864 12.0354 7.88312 10.9437 numMergedOcc 0
22 mol 117 unq 0 iso 0 dist 6.90827 5.70541 8.90977 10.4485 7.90328 13.8755 numMergedOcc 0
23 mol 117 unq 0 iso 1 dist 8.90977 5.70541 6.90827 13.8755 7.90328 10.4485 numMergedOcc 0
24 mol 117 unq 1 iso 0 dist 6.90827 5.70541 8.90977 5.27151 7.83136 10.6616 numMergedOcc 0
25 mol 117 unq 1 iso 1 dist 8.90977 5.70541 6.90827 10.6616 7.83136 5.27151 numMergedOcc 0
26 mol 117 unq 2 iso 0 dist 6.90827 5.70541 8.90977 4.45276 7.0603 4.98254 numMergedOcc 0
27 mol 117 unq 2 iso 1 dist 8.90977 5.70541 6.90827 4.98254 7.0603 4.45276 numMergedOcc 0
28 mol 122 unq 0 iso 0 dist 6.78949 9.50688 9.40018 7.54208 8.37808 11.0216 numMergedOcc 0
29 mol 122 unq 0 iso 1 dist 9.40018 9.50688 6.78949 11.0216 8.37808 7.54208 numMergedOcc 0
30 mol 134 unq 0 iso 0 dist 9.92932 6.22325 9.55556 10.5108 8.94367 11.9294 numMergedOcc 0
31 mol 134 unq 0 iso 1 dist 9.55556 6.22325 9.92932 11.9294 8.94367 10.5108 numMergedOcc 0
32 mol 134 unq 1 iso 0 dist 9.92932 6.22325 9.55556 6.20443 9.86662 6.36794 numMergedOcc 0
33 mol 134 unq 1 iso 1 dist 9.55556 6.22325 9.92932 6.36794 9.86662 6.20443 numMergedOcc 0
34 mol 180 unq 0 iso 0 dist 9.88732 5.33436 5.77949 6.54937 9.62337 6.91082 numMergedOcc 0
35 mol 180 unq 0 iso 1 dist 5.77949 5.33436 9.88732 6.91082 9.62337 6.54937 numMergedOcc 0
36 mol 180 unq 1 iso 0 dist 9.88732 6.10537 8.68403 6.54937 9.62337 10.1423 numMergedOcc 0
37 mol 180 unq 1 iso 1 dist 8.68403 6.10537 9.88732 10.1423 9.62337 6.54937 numMergedOcc 0
38 mol 180 unq 2 iso 0 dist 9.88732 12.986 5.80441 6.54937 9.62337 9.82186 numMergedOcc 0
39 mol 180 unq 2 iso 1 dist 5.80441 12.986 9.88732 9.82186 9.62337 6.54937 numMergedOcc 0
40 mol 180 unq 1 iso 0 dist 5.77949 3.984 8.68403 6.91082 9.62337 10.1423 numMergedOcc 0
41 mol 180 unq 1 iso 1 dist 8.68403 3.984 5.77949 10.1423 9.62337 6.91082 numMergedOcc 0
42 mol 180 unq 2 iso 0 dist 5.77949 8.49238 5.80441 6.91082 9.62337 9.82186 numMergedOcc 0
43 mol 180 unq 2 iso 1 dist 5.80441 8.49238 5.77949 9.82186 9.62337 6.91082 numMergedOcc 0
44 mol 180 unq 2 iso 0 dist 8.68403 11.8501 5.80441 10.1423 9.62337 9.82186 numMergedOcc 0
45 mol 180 unq 2 iso 1 dist 5.80441 11.8501 8.68403 9.82186 9.62337 10.1423 numMergedOcc 0
46 mol 205 unq 0 iso 0 dist 6.752 4.20051 5.4913 4.2475 7.45763 6.8901 numMergedOcc 0
47 mol 205 unq 0 iso 1 dist 5.4913 4.20051 6.752 6.8901 7.45763 4.2475 numMergedOcc 0
48 mol 206 unq 0 iso 0 dist 9.36079 3.85697 7.42904 13.6173 7.7366 9.96254 numMergedOcc 0
49 mol 206 unq 0 iso 1 dist 7.42904 3.85697 9.36079 9.96254 7.7366 13.6173 numMergedOcc 0
50 mol 214 unq 0 iso 0 dist 9.51764 13.4632 5.36829 6.28065 9.65138 11.7583 numMergedOcc 0
51 mol 214 unq 0 iso 1 dist 5.36829 13.4632 9.51764 11.7583 9.65138 6.28065 numMergedOcc 0
52 mol 214 unq 1 iso 0 dist 9.51764 13.4632 5.36829 11.2159 7.14453 4.98764 numMergedOcc 0
53 mol 214 unq 1 iso 1 dist 5.36829 13.4632 9.51764 4.98764 7.14453 11.2159 numMergedOcc 0
54 mol 214 unq 2 iso 0 dist 9.51764 13.4632 5.36829 6.53326 8.85478 12.3481 numMergedOcc 0
55 mol 214 unq 2 iso 1 dist 5.36829 13.4632 9.51764 12.3481 8.85478 6.53326 numMergedOcc 0
56 mol 234 unq 0 iso 0 dist 7.46434 14.7028 7.50424 13.0285 8.41436 6.88707 numMergedOcc 0
57 mol 234 unq 0 iso 1 dist 7.50424 14.7028 7.46434 6.88707 8.41436 13.0285 numMergedOcc 0
58 mol 234 unq 1 iso 0 dist 7.46434 14.7028 7.50424 13.9912 8.92474 8.96936 numMergedOcc 0
59 mol 234 unq 1 iso 1 dist 7.50424 14.7028 7.46434 8.96936 8.92474 13.9912 numMergedOcc 0
60 mol 235 unq 0 iso 0 dist 9.11256 13.6805 7.08539 6.84447 5.4638 7.38431 numMergedOcc 0
61 mol 235 unq 0 iso 1 dist 7.08539 13.6805 9.11256 7.38431 5.4638 6.84447 numMergedOcc 0
62 mol 236 unq 0 iso 0 dist 5.66569 5.26871 6.11137 11.2013 9.99038 15.1664 numMergedOcc 0
63 mol 236 unq 0 iso 1 dist 6.11137 5.26871 5.66569 15.1664 9.99038 11.2013 numMergedOcc 0
64 mol 236 unq 1 iso 0 dist 5.66569 5.26871 6.11137 4.15973 6.27581 9.01197 numMergedOcc 0
65 mol 236 unq 1 iso 1 dist 6.11137 5.26871 5.66569 9.01197 6.27581 4.15973 numMergedOcc 0
66 mol 238 unq 0 iso 0 dist 9.94315 5.00891 8.59074 12.521 5.72887 9.18011 numMergedOcc 0
67 mol 238 unq 0 iso 1 dist 8.59074 5.00891 9.94315 9.18011 5.72887 12.521 numMergedOcc 0
68 mol 238 unq 1 iso 0 dist 9.94315 10.4116 6.2365 12.521 5.72887 4.7157 numMergedOcc 0
69 mol 238 unq 1 iso 1 dist 6.2365 10.4116 9.94315 4.7157 5.72887 12.521 numMergedOcc 0
70 mol 238 unq 1 iso 0 dist 8.59074 6.21773 6.2365 9.18011 5.72887 4.7157 numMergedOcc 0
71 mol 238 unq 1 iso 1 dist 6.2365 6.21773 8.59074 4.7157 5.72887 9.18011 numMergedOcc 0
72 mol 238 unq 2 iso 0 dist 9.66555 5.15729 8.67205 12.2428 6.22714 8.66185 numMergedOcc 0
73 mol 238 unq 2 iso 1 dist 8.67205 5.15729 9.66555 8.66185 6.22714 12.2428 numMergedOcc 0
74 mol 241 unq 0 iso 0 dist 8.40773 10.5872 9.18476 6.72492 7.4631 9.87799 numMergedOcc 0
75 mol 241 unq 0 iso 1 dist 9.18476 10.5872 8.40773 9.87799 7.4631 6.72492 numMergedOcc 0
76 mol 249 unq 0 iso 0 dist 6.37672 4.32316 8.94023 9.07501 7.57994 9.53929 numMergedOcc 0
77 mol 249 unq 0 iso 1 dist 8.94023 4.32316 6.37672 9.53929 7.57994 9.07501 numMergedOcc 0
78 mol 249 unq 1 iso 0 dist 6.37672 4.32316 8.94023 4.24014 6.18582 5.36989 numMergedOcc 0
79 mol 249 unq 1 iso 1 dist 8.94023 4.32316 6.37672 5.36989 6.18582 4.24014 numMergedOcc 0
80 mol 253 unq 0 iso 0 dist 5.89502 7.05365 7.15815 9.25001 9.02271 4.93871 numMergedOcc 0
81 mol 253 unq 0 iso 1 dist 7.15815 7.05365 5.89502 4.93871 9.02271 9.25001 numMergedOcc 0
82 mol 292 unq 0 iso 0 dist 9.20416 10.0257 7.53641 5.26243 8.2734 5.58251 numMergedOcc 0
83 mol 292 unq 0 iso 1 dist 7.53641 10.0257 9.20416 5.58251 8.2734 5.26243 numMergedOcc 0
