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1 mol 78 unq 0 iso 1 dist 7.32064 13.1649 8.65848 7.17843 6.85523 7.19663 numMergedOcc 0
2 mol 78 unq 1 iso 0 dist 4.62314 4.4651 6.85523 9.31889 8.65848 7.19663 numMergedOcc 0
3 mol 78 unq 1 iso 1 dist 4.62314 9.31889 8.65848 4.4651 6.85523 7.19663 numMergedOcc 0
4 mol 88 unq 0 iso 0 dist 9.44737 4.88949 7.51139 13.7888 7.80898 12.1547 numMergedOcc 0
5 mol 88 unq 0 iso 1 dist 9.44737 13.7888 7.80898 4.88949 7.51139 12.1547 numMergedOcc 0
6 mol 98 unq 0 iso 0 dist 5.33961 11.1668 9.64383 12.7318 7.54889 13.659 numMergedOcc 0
7 mol 98 unq 0 iso 1 dist 5.33961 12.7318 7.54889 11.1668 9.64383 13.659 numMergedOcc 0
8 mol 98 unq 1 iso 0 dist 5.33961 11.1668 9.64383 12.3835 7.78931 14.591 numMergedOcc 0
9 mol 98 unq 1 iso 1 dist 5.33961 12.3835 7.78931 11.1668 9.64383 14.591 numMergedOcc 0
10 mol 98 unq 1 iso 0 dist 5.33961 12.7318 7.54889 12.3835 7.78931 5.02887 numMergedOcc 0
11 mol 98 unq 1 iso 1 dist 5.33961 12.3835 7.78931 12.7318 7.54889 5.02887 numMergedOcc 0
12 mol 98 unq 2 iso 0 dist 8.3505 4.75138 5.10496 10.4417 5.92242 9.51923 numMergedOcc 0
13 mol 98 unq 2 iso 1 dist 8.3505 10.4417 5.92242 4.75138 5.10496 9.51923 numMergedOcc 0
14 mol 98 unq 3 iso 0 dist 8.3505 4.75138 5.10496 11.3628 5.2571 8.40073 numMergedOcc 0
15 mol 98 unq 3 iso 1 dist 8.3505 11.3628 5.2571 4.75138 5.10496 8.40073 numMergedOcc 0
16 mol 98 unq 4 iso 0 dist 8.3505 4.75138 5.10496 13.9599 8.7497 10.2427 numMergedOcc 0
17 mol 98 unq 4 iso 1 dist 8.3505 13.9599 8.7497 4.75138 5.10496 10.2427 numMergedOcc 0
18 mol 98 unq 3 iso 0 dist 8.3505 10.4417 5.92242 11.3628 5.2571 9.42358 numMergedOcc 0
19 mol 98 unq 3 iso 1 dist 8.3505 11.3628 5.2571 10.4417 5.92242 9.42358 numMergedOcc 0
20 mol 98 unq 4 iso 0 dist 8.3505 10.4417 5.92242 13.9599 8.7497 13.9786 numMergedOcc 0
21 mol 98 unq 4 iso 1 dist 8.3505 13.9599 8.7497 10.4417 5.92242 13.9786 numMergedOcc 0
22 mol 98 unq 4 iso 0 dist 8.3505 11.3628 5.2571 13.9599 8.7497 5.02887 numMergedOcc 0
23 mol 98 unq 4 iso 1 dist 8.3505 13.9599 8.7497 11.3628 5.2571 5.02887 numMergedOcc 0
24 mol 98 unq 5 iso 0 dist 9.29816 5.70962 9.64383 14.676 7.54889 13.659 numMergedOcc 0
25 mol 98 unq 5 iso 1 dist 9.29816 14.676 7.54889 5.70962 9.64383 13.659 numMergedOcc 0
26 mol 98 unq 6 iso 0 dist 9.29816 5.70962 9.64383 16.3389 7.78931 14.591 numMergedOcc 0
27 mol 98 unq 6 iso 1 dist 9.29816 16.3389 7.78931 5.70962 9.64383 14.591 numMergedOcc 0
28 mol 98 unq 6 iso 0 dist 9.29816 14.676 7.54889 16.3389 7.78931 5.02887 numMergedOcc 0
29 mol 98 unq 6 iso 1 dist 9.29816 16.3389 7.78931 14.676 7.54889 5.02887 numMergedOcc 0
30 mol 98 unq 7 iso 0 dist 5.08983 10.1978 9.64383 7.1452 7.54889 13.659 numMergedOcc 0
31 mol 98 unq 7 iso 1 dist 5.08983 7.1452 7.54889 10.1978 9.64383 13.659 numMergedOcc 0
32 mol 98 unq 8 iso 0 dist 5.08983 10.1978 9.64383 4.96747 7.78931 14.591 numMergedOcc 0
33 mol 98 unq 8 iso 1 dist 5.08983 4.96747 7.78931 10.1978 9.64383 14.591 numMergedOcc 0
34 mol 98 unq 8 iso 0 dist 5.08983 7.1452 7.54889 4.96747 7.78931 5.02887 numMergedOcc 0
35 mol 98 unq 8 iso 1 dist 5.08983 4.96747 7.78931 7.1452 7.54889 5.02887 numMergedOcc 0
36 mol 109 unq 0 iso 0 dist 6.67635 10.0698 7.86666 11.8455 9.77497 17.2949 numMergedOcc 0
37 mol 109 unq 0 iso 1 dist 6.67635 11.8455 9.77497 10.0698 7.86666 17.2949 numMergedOcc 0
38 mol 109 unq 1 iso 0 dist 9.46621 10.404 9.89083 10.6893 8.52024 7.15843 numMergedOcc 0
39 mol 109 unq 1 iso 1 dist 9.46621 10.6893 8.52024 10.404 9.89083 7.15843 numMergedOcc 0
40 mol 109 unq 2 iso 0 dist 9.94704 14.8479 9.89083 11.5656 8.52024 7.15843 numMergedOcc 0
41 mol 109 unq 2 iso 1 dist 9.94704 11.5656 8.52024 14.8479 9.89083 7.15843 numMergedOcc 0
42 mol 115 unq 0 iso 0 dist 8.42219 5.24961 6.39384 11.8122 9.42082 7.69052 numMergedOcc 0
43 mol 115 unq 0 iso 1 dist 8.42219 11.8122 9.42082 5.24961 6.39384 7.69052 numMergedOcc 0
44 mol 117 unq 0 iso 0 dist 6.78655 5.27151 8.19331 4.45276 8.85711 7.21564 numMergedOcc 0
45 mol 117 unq 0 iso 1 dist 6.78655 4.45276 8.85711 5.27151 8.19331 7.21564 numMergedOcc 0
46 mol 117 unq 1 iso 0 dist 9.42037 10.6616 8.19331 4.98254 8.85711 7.21564 numMergedOcc 0
47 mol 117 unq 1 iso 1 dist 9.42037 4.98254 8.85711 10.6616 8.19331 7.21564 numMergedOcc 0
48 mol 134 unq 0 iso 0 dist 8.78303 11.9294 9.33094 6.36794 8.69531 6.81259 numMergedOcc 0
49 mol 134 unq 0 iso 1 dist 8.78303 6.36794 8.69531 11.9294 9.33094 6.81259 numMergedOcc 0
50 mol 167 unq 0 iso 0 dist 8.77904 6.64464 7.68266 5.70785 7.6616 6.44246 numMergedOcc 0
51 mol 167 unq 0 iso 1 dist 8.77904 5.70785 7.6616 6.64464 7.68266 6.44246 numMergedOcc 0
52 mol 167 unq 1 iso 0 dist 8.77904 6.64464 7.68266 7.91498 9.2289 4.70068 numMergedOcc 0
53 mol 167 unq 1 iso 1 dist 8.77904 7.91498 9.2289 6.64464 7.68266 4.70068 numMergedOcc 0
54 mol 167 unq 1 iso 0 dist 8.77904 5.70785 7.6616 7.91498 9.2289 10.3445 numMergedOcc 0
55 mol 167 unq 1 iso 1 dist 8.77904 7.91498 9.2289 5.70785 7.6616 10.3445 numMergedOcc 0
56 mol 167 unq 2 iso 0 dist 6.48993 6.64464 6.84752 5.70785 7.86563 6.44246 numMergedOcc 0
57 mol 167 unq 2 iso 1 dist 6.48993 5.70785 7.86563 6.64464 6.84752 6.44246 numMergedOcc 0
58 mol 167 unq 3 iso 0 dist 6.48993 6.64464 6.84752 7.91498 7.02548 4.70068 numMergedOcc 0
59 mol 167 unq 3 iso 1 dist 6.48993 7.91498 7.02548 6.64464 6.84752 4.70068 numMergedOcc 0
60 mol 167 unq 3 iso 0 dist 6.48993 5.70785 7.86563 7.91498 7.02548 10.3445 numMergedOcc 0
61 mol 167 unq 3 iso 1 dist 6.48993 7.91498 7.02548 5.70785 7.86563 10.3445 numMergedOcc 0
62 mol 197 unq 0 iso 0 dist 6.0033 7.56497 9.10817 5.66137 6.86828 5.43601 numMergedOcc 0
63 mol 197 unq 0 iso 1 dist 6.0033 5.66137 6.86828 7.56497 9.10817 5.43601 numMergedOcc 0
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65 mol 219 unq 0 iso 1 dist 6.52136 4.36122 7.83604 5.0241 4.33238 7.02195 numMergedOcc 0
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67 mol 224 unq 0 iso 1 dist 6.32334 5.72088 8.79428 6.31508 6.99769 6.77699 numMergedOcc 0
68 mol 224 unq 1 iso 0 dist 6.32334 6.31508 6.99769 6.51315 6.8692 11.328 numMergedOcc 0
69 mol 224 unq 1 iso 1 dist 6.32334 6.51315 6.8692 6.31508 6.99769 11.328 numMergedOcc 0
70 mol 224 unq 1 iso 0 dist 6.32334 5.72088 8.79428 6.51315 6.8692 8.49799 numMergedOcc 0
71 mol 224 unq 1 iso 1 dist 6.32334 6.51315 6.8692 5.72088 8.79428 8.49799 numMergedOcc 0
72 mol 238 unq 0 iso 0 dist 7.13727 6.45589 9.12776 12.521 9.72188 15.7907 numMergedOcc 0
73 mol 238 unq 0 iso 1 dist 7.13727 12.521 9.72188 6.45589 9.12776 15.7907 numMergedOcc 0
74 mol 238 unq 1 iso 0 dist 8.56975 9.23693 9.12776 9.18011 9.72188 15.7907 numMergedOcc 0
75 mol 238 unq 1 iso 1 dist 8.56975 9.18011 9.72188 9.23693 9.12776 15.7907 numMergedOcc 0
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77 mol 239 unq 0 iso 1 dist 7.63381 5.82779 9.34438 9.86326 6.73665 11.347 numMergedOcc 0
78 mol 239 unq 1 iso 0 dist 7.63381 9.86326 6.73665 13.5224 9.35949 7.97994 numMergedOcc 0
79 mol 239 unq 1 iso 1 dist 7.63381 13.5224 9.35949 9.86326 6.73665 7.97994 numMergedOcc 0
80 mol 239 unq 1 iso 0 dist 7.63381 5.82779 9.34438 13.5224 9.35949 11.2636 numMergedOcc 0
81 mol 239 unq 1 iso 1 dist 7.63381 13.5224 9.35949 5.82779 9.34438 11.2636 numMergedOcc 0
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83 mol 259 unq 0 iso 1 dist 4.95855 5.59901 6.9899 5.41945 5.85442 9.98105 numMergedOcc 0
84 mol 259 unq 1 iso 0 dist 7.72489 12.1767 9.46361 5.41945 6.95511 6.96053 numMergedOcc 0
85 mol 259 unq 1 iso 1 dist 7.72489 5.41945 6.95511 12.1767 9.46361 6.96053 numMergedOcc 0
86 mol 264 unq 0 iso 0 dist 9.13546 11.5671 9.19754 13.8765 8.29262 4.92077 numMergedOcc 0
87 mol 264 unq 0 iso 1 dist 9.13546 13.8765 8.29262 11.5671 9.19754 4.92077 numMergedOcc 0
88 mol 264 unq 1 iso 0 dist 7.19658 5.21164 9.19754 6.12009 8.29262 4.92077 numMergedOcc 0
89 mol 264 unq 1 iso 1 dist 7.19658 6.12009 8.29262 5.21164 9.19754 4.92077 numMergedOcc 0
