0 mol 16 unq 0 iso 0 dist 5.05803 6.31718 6.92781 4.65873 6.57331 8.43054 numMergedOcc 0
1 mol 16 unq 0 iso 1 dist 6.31718 5.05803 6.92781 4.65873 8.43054 6.57331 numMergedOcc 0
2 mol 43 unq 0 iso 0 dist 8.80331 6.20293 8.13395 5.41726 6.6263 6.75943 numMergedOcc 0
3 mol 43 unq 0 iso 1 dist 6.20293 8.80331 8.13395 5.41726 6.75943 6.6263 numMergedOcc 0
4 mol 58 unq 0 iso 0 dist 6.81627 7.32874 5.47421 5.61579 5.38524 8.69057 numMergedOcc 0
5 mol 58 unq 0 iso 1 dist 7.32874 6.81627 5.47421 5.61579 8.69057 5.38524 numMergedOcc 0
6 mol 58 unq 1 iso 0 dist 6.62496 6.35756 4.81926 9.87158 9.22598 8.96727 numMergedOcc 0
7 mol 58 unq 1 iso 1 dist 6.35756 6.62496 4.81926 9.87158 8.96727 9.22598 numMergedOcc 0
8 mol 60 unq 0 iso 0 dist 6.65595 8.90863 6.54743 7.80499 7.57295 7.48086 numMergedOcc 0
9 mol 60 unq 0 iso 1 dist 8.90863 6.65595 6.54743 7.80499 7.48086 7.57295 numMergedOcc 0
10 mol 60 unq 1 iso 0 dist 6.43294 8.7531 5.67502 8.62476 7.57295 8.4312 numMergedOcc 0
11 mol 60 unq 1 iso 1 dist 8.7531 6.43294 5.67502 8.62476 8.4312 7.57295 numMergedOcc 0
12 mol 72 unq 0 iso 0 dist 9.96708 9.78528 8.24309 7.47371 7.12321 6.21799 numMergedOcc 0
13 mol 72 unq 0 iso 1 dist 9.78528 9.96708 8.24309 7.47371 6.21799 7.12321 numMergedOcc 0
14 mol 73 unq 0 iso 0 dist 9.96396 6.19304 5.4148 5.70116 9.73086 7.4369 numMergedOcc 0
15 mol 73 unq 0 iso 1 dist 6.19304 9.96396 5.4148 5.70116 7.4369 9.73086 numMergedOcc 0
16 mol 98 unq 0 iso 0 dist 5.08437 6.48948 9.51923 3.9764 5.10496 5.92242 numMergedOcc 0
17 mol 98 unq 0 iso 1 dist 6.48948 5.08437 9.51923 3.9764 5.92242 5.10496 numMergedOcc 0
18 mol 98 unq 1 iso 0 dist 5.08437 6.10456 8.40073 3.9764 5.10496 5.2571 numMergedOcc 0
19 mol 98 unq 1 iso 1 dist 6.10456 5.08437 8.40073 3.9764 5.2571 5.10496 numMergedOcc 0
20 mol 98 unq 1 iso 0 dist 6.48948 6.10456 9.42358 3.9764 5.92242 5.2571 numMergedOcc 0
21 mol 98 unq 1 iso 1 dist 6.10456 6.48948 9.42358 3.9764 5.2571 5.92242 numMergedOcc 0
22 mol 115 unq 0 iso 0 dist 9.33865 5.83991 7.69052 6.63111 6.39384 9.42082 numMergedOcc 0
23 mol 115 unq 0 iso 1 dist 5.83991 9.33865 7.69052 6.63111 9.42082 6.39384 numMergedOcc 0
24 mol 115 unq 1 iso 0 dist 6.11741 7.88312 7.69052 6.07067 6.39384 9.42082 numMergedOcc 0
25 mol 115 unq 1 iso 1 dist 7.88312 6.11741 7.69052 6.07067 9.42082 6.39384 numMergedOcc 0
26 mol 117 unq 0 iso 0 dist 7.83136 7.0603 7.21564 3.55765 8.19331 8.85711 numMergedOcc 0
27 mol 117 unq 0 iso 1 dist 7.0603 7.83136 7.21564 3.55765 8.85711 8.19331 numMergedOcc 0
28 mol 133 unq 0 iso 0 dist 8.22656 6.82262 5.61668 4.88025 8.26547 9.05342 numMergedOcc 0
29 mol 133 unq 0 iso 1 dist 6.82262 8.22656 5.61668 4.88025 9.05342 8.26547 numMergedOcc 0
30 mol 134 unq 0 iso 0 dist 8.94367 9.86662 6.81259 7.41373 9.33094 8.69531 numMergedOcc 0
31 mol 134 unq 0 iso 1 dist 9.86662 8.94367 6.81259 7.41373 8.69531 9.33094 numMergedOcc 0
32 mol 134 unq 1 iso 0 dist 8.94367 6.37586 5.49782 8.06642 7.21868 7.93372 numMergedOcc 0
33 mol 134 unq 1 iso 1 dist 6.37586 8.94367 5.49782 8.06642 7.93372 7.21868 numMergedOcc 0
34 mol 134 unq 2 iso 0 dist 6.37586 9.71307 6.81259 10.8635 9.33094 8.69531 numMergedOcc 0
35 mol 134 unq 2 iso 1 dist 9.71307 6.37586 6.81259 10.8635 8.69531 9.33094 numMergedOcc 0
36 mol 134 unq 1 iso 0 dist 9.86662 9.71307 5.49782 4.00092 7.21868 7.93372 numMergedOcc 0
37 mol 134 unq 1 iso 1 dist 9.71307 9.86662 5.49782 4.00092 7.93372 7.21868 numMergedOcc 0
38 mol 142 unq 0 iso 0 dist 9.2313 5.31024 5.32922 4.67662 7.81207 6.14151 numMergedOcc 0
39 mol 142 unq 0 iso 1 dist 5.31024 9.2313 5.32922 4.67662 6.14151 7.81207 numMergedOcc 0
40 mol 142 unq 1 iso 0 dist 7.73169 7.26382 5.32922 5.81599 7.81207 6.14151 numMergedOcc 0
41 mol 142 unq 1 iso 1 dist 7.26382 7.73169 5.32922 5.81599 6.14151 7.81207 numMergedOcc 0
42 mol 152 unq 0 iso 0 dist 8.56324 6.70283 7.65448 5.39112 6.59889 6.70693 numMergedOcc 0
43 mol 152 unq 0 iso 1 dist 6.70283 8.56324 7.65448 5.39112 6.70693 6.59889 numMergedOcc 0
44 mol 192 unq 0 iso 0 dist 5.59424 7.00794 5.76246 6.35474 5.64942 6.97962 numMergedOcc 0
45 mol 192 unq 0 iso 1 dist 7.00794 5.59424 5.76246 6.35474 6.97962 5.64942 numMergedOcc 0
46 mol 192 unq 1 iso 0 dist 5.59424 7.00794 5.76246 5.25965 7.43054 6.79229 numMergedOcc 0
47 mol 192 unq 1 iso 1 dist 7.00794 5.59424 5.76246 5.25965 6.79229 7.43054 numMergedOcc 0
48 mol 224 unq 0 iso 0 dist 6.65832 6.60589 6.77699 5.76843 6.99769 8.79428 numMergedOcc 0
49 mol 224 unq 0 iso 1 dist 6.60589 6.65832 6.77699 5.76843 8.79428 6.99769 numMergedOcc 0
50 mol 224 unq 1 iso 0 dist 6.65832 9.16166 11.328 5.76843 6.99769 6.8692 numMergedOcc 0
51 mol 224 unq 1 iso 1 dist 9.16166 6.65832 11.328 5.76843 6.8692 6.99769 numMergedOcc 0
52 mol 224 unq 2 iso 0 dist 6.57273 5.78342 8.49799 7.05804 8.79428 6.8692 numMergedOcc 0
53 mol 224 unq 2 iso 1 dist 5.78342 6.57273 8.49799 7.05804 6.8692 8.79428 numMergedOcc 0
54 mol 224 unq 1 iso 0 dist 6.60589 9.16166 8.49799 5.76843 8.79428 6.8692 numMergedOcc 0
55 mol 224 unq 1 iso 1 dist 9.16166 6.60589 8.49799 5.76843 6.8692 8.79428 numMergedOcc 0
56 mol 227 unq 0 iso 0 dist 7.22101 8.65997 5.22356 5.0317 5.23634 6.91318 numMergedOcc 0
57 mol 227 unq 0 iso 1 dist 8.65997 7.22101 5.22356 5.0317 6.91318 5.23634 numMergedOcc 0
58 mol 259 unq 0 iso 0 dist 8.13497 7.88519 4.69778 8.8603 9.07743 7.66153 numMergedOcc 0
59 mol 259 unq 0 iso 1 dist 7.88519 8.13497 4.69778 8.8603 7.66153 9.07743 numMergedOcc 0
60 mol 259 unq 1 iso 0 dist 7.88519 7.46176 6.96053 11.6988 9.46361 6.95511 numMergedOcc 0
61 mol 259 unq 1 iso 1 dist 7.46176 7.88519 6.96053 11.6988 6.95511 9.46361 numMergedOcc 0
62 mol 280 unq 0 iso 0 dist 6.53701 6.0664 5.51836 4.90315 6.02353 6.86234 numMergedOcc 0
63 mol 280 unq 0 iso 1 dist 6.0664 6.53701 5.51836 4.90315 6.86234 6.02353 numMergedOcc 0
