0 mol 28 unq 0 iso 0 dist 8.76224 11.7233 8.53424 13.0183 7.08766 3.70336 numMergedOcc 0
1 mol 28 unq 0 iso 1 dist 8.76224 13.0183 7.08766 11.7233 8.53424 3.70336 numMergedOcc 0
2 mol 28 unq 1 iso 0 dist 8.76224 11.7233 8.53424 10.9699 4.82199 5.1533 numMergedOcc 0
3 mol 28 unq 1 iso 1 dist 8.76224 10.9699 4.82199 11.7233 8.53424 5.1533 numMergedOcc 0
4 mol 28 unq 1 iso 0 dist 8.76224 13.0183 7.08766 10.9699 4.82199 3.0988 numMergedOcc 0
5 mol 28 unq 1 iso 1 dist 8.76224 10.9699 4.82199 13.0183 7.08766 3.0988 numMergedOcc 0
6 mol 63 unq 0 iso 0 dist 9.54314 9.09265 8.14512 7.57764 9.13228 13.0286 numMergedOcc 0
7 mol 63 unq 0 iso 1 dist 9.54314 7.57764 9.13228 9.09265 8.14512 13.0286 numMergedOcc 0
8 mol 76 unq 0 iso 0 dist 6.46582 9.68005 7.66068 14.6547 9.5043 6.98219 numMergedOcc 0
9 mol 76 unq 0 iso 1 dist 6.46582 14.6547 9.5043 9.68005 7.66068 6.98219 numMergedOcc 0
10 mol 76 unq 1 iso 0 dist 6.46582 9.68005 7.66068 14.1202 8.34132 8.74837 numMergedOcc 0
11 mol 76 unq 1 iso 1 dist 6.46582 14.1202 8.34132 9.68005 7.66068 8.74837 numMergedOcc 0
12 mol 76 unq 1 iso 0 dist 6.46582 14.6547 9.5043 14.1202 8.34132 4.82479 numMergedOcc 0
13 mol 76 unq 1 iso 1 dist 6.46582 14.1202 8.34132 14.6547 9.5043 4.82479 numMergedOcc 0
14 mol 78 unq 0 iso 0 dist 6.73466 4.15443 9.07629 5.83035 8.61143 8.09729 numMergedOcc 0
15 mol 78 unq 0 iso 1 dist 6.73466 5.83035 8.61143 4.15443 9.07629 8.09729 numMergedOcc 0
16 mol 83 unq 0 iso 0 dist 9.94528 5.31562 7.50925 9.24212 6.96722 6.91034 numMergedOcc 0
17 mol 83 unq 0 iso 1 dist 9.94528 9.24212 6.96722 5.31562 7.50925 6.91034 numMergedOcc 0
18 mol 83 unq 1 iso 0 dist 8.94777 8.56578 7.50925 12.1198 6.96722 6.91034 numMergedOcc 0
19 mol 83 unq 1 iso 1 dist 8.94777 12.1198 6.96722 8.56578 7.50925 6.91034 numMergedOcc 0
20 mol 83 unq 2 iso 0 dist 9.47551 7.14423 7.50925 3.76903 6.96722 6.91034 numMergedOcc 0
21 mol 83 unq 2 iso 1 dist 9.47551 3.76903 6.96722 7.14423 7.50925 6.91034 numMergedOcc 0
22 mol 109 unq 0 iso 0 dist 7.39028 9.3283 9.51764 3.98588 9.29327 10.241 numMergedOcc 0
23 mol 109 unq 0 iso 1 dist 7.39028 3.98588 9.29327 9.3283 9.51764 10.241 numMergedOcc 0
24 mol 113 unq 0 iso 0 dist 7.96893 3.74516 5.31126 7.32784 4.49669 5.7147 numMergedOcc 0
25 mol 113 unq 0 iso 1 dist 7.96893 7.32784 4.49669 3.74516 5.31126 5.7147 numMergedOcc 0
26 mol 113 unq 1 iso 0 dist 7.96893 3.74516 5.31126 8.46561 6.00221 8.09465 numMergedOcc 0
27 mol 113 unq 1 iso 1 dist 7.96893 8.46561 6.00221 3.74516 5.31126 8.09465 numMergedOcc 0
28 mol 113 unq 1 iso 0 dist 7.96893 7.32784 4.49669 8.46561 6.00221 3.74304 numMergedOcc 0
29 mol 113 unq 1 iso 1 dist 7.96893 8.46561 6.00221 7.32784 4.49669 3.74304 numMergedOcc 0
30 mol 120 unq 0 iso 0 dist 8.03124 6.03314 9.31385 4.74539 6.98791 5.7181 numMergedOcc 0
31 mol 120 unq 0 iso 1 dist 8.03124 4.74539 6.98791 6.03314 9.31385 5.7181 numMergedOcc 0
32 mol 120 unq 1 iso 0 dist 9.16089 8.9188 7.84207 3.71884 6.98791 5.26524 numMergedOcc 0
33 mol 120 unq 1 iso 1 dist 9.16089 3.71884 6.98791 8.9188 7.84207 5.26524 numMergedOcc 0
34 mol 128 unq 0 iso 0 dist 5.38983 3.81254 7.76123 6.13996 6.08651 4.97239 numMergedOcc 0
35 mol 128 unq 0 iso 1 dist 5.38983 6.13996 6.08651 3.81254 7.76123 4.97239 numMergedOcc 0
36 mol 128 unq 1 iso 0 dist 8.46801 7.67031 7.76123 4.62046 6.08651 4.97239 numMergedOcc 0
37 mol 128 unq 1 iso 1 dist 8.46801 4.62046 6.08651 7.67031 7.76123 4.97239 numMergedOcc 0
38 mol 168 unq 0 iso 0 dist 6.48066 3.56227 5.86767 3.96437 5.28353 6.37254 numMergedOcc 0
39 mol 168 unq 0 iso 1 dist 6.48066 3.96437 5.28353 3.56227 5.86767 6.37254 numMergedOcc 0
40 mol 169 unq 0 iso 0 dist 7.78577 3.69097 5.10589 7.14832 4.63336 5.23644 numMergedOcc 0
41 mol 169 unq 0 iso 1 dist 7.78577 7.14832 4.63336 3.69097 5.10589 5.23644 numMergedOcc 0
42 mol 169 unq 1 iso 0 dist 7.78577 3.69097 5.10589 8.01356 6.10715 7.52063 numMergedOcc 0
43 mol 169 unq 1 iso 1 dist 7.78577 8.01356 6.10715 3.69097 5.10589 7.52063 numMergedOcc 0
44 mol 169 unq 1 iso 0 dist 7.78577 7.14832 4.63336 8.01356 6.10715 3.74306 numMergedOcc 0
45 mol 169 unq 1 iso 1 dist 7.78577 8.01356 6.10715 7.14832 4.63336 3.74306 numMergedOcc 0
46 mol 186 unq 0 iso 0 dist 7.69952 3.42324 4.87942 8.26669 7.25595 6.13455 numMergedOcc 0
47 mol 186 unq 0 iso 1 dist 7.69952 8.26669 7.25595 3.42324 4.87942 6.13455 numMergedOcc 0
48 mol 186 unq 1 iso 0 dist 9.14525 13.1776 7.25595 4.10348 9.94825 12.8007 numMergedOcc 0
49 mol 186 unq 1 iso 1 dist 9.14525 4.10348 9.94825 13.1776 7.25595 12.8007 numMergedOcc 0
50 mol 204 unq 0 iso 0 dist 9.12524 5.8523 8.32259 10.6525 8.54737 8.59834 numMergedOcc 0
51 mol 204 unq 0 iso 1 dist 9.12524 10.6525 8.54737 5.8523 8.32259 8.59834 numMergedOcc 0
52 mol 254 unq 0 iso 0 dist 7.89302 5.81468 7.85841 8.51317 9.20109 3.15539 numMergedOcc 0
53 mol 254 unq 0 iso 1 dist 7.89302 8.51317 9.20109 5.81468 7.85841 3.15539 numMergedOcc 0
54 mol 260 unq 0 iso 0 dist 7.88108 3.43711 7.04263 8.84611 6.48099 8.76827 numMergedOcc 0
55 mol 260 unq 0 iso 1 dist 7.88108 8.84611 6.48099 3.43711 7.04263 8.76827 numMergedOcc 0
56 mol 266 unq 0 iso 0 dist 9.35293 7.2339 6.96692 12.15 8.25286 5.76129 numMergedOcc 0
57 mol 266 unq 0 iso 1 dist 9.35293 12.15 8.25286 7.2339 6.96692 5.76129 numMergedOcc 0
58 mol 266 unq 1 iso 0 dist 9.35293 7.2339 6.96692 14.8334 9.9965 8.75066 numMergedOcc 0
59 mol 266 unq 1 iso 1 dist 9.35293 14.8334 9.9965 7.2339 6.96692 8.75066 numMergedOcc 0
60 mol 266 unq 1 iso 0 dist 9.35293 12.15 8.25286 14.8334 9.9965 3.00605 numMergedOcc 0
61 mol 266 unq 1 iso 1 dist 9.35293 14.8334 9.9965 12.15 8.25286 3.00605 numMergedOcc 0
62 mol 266 unq 2 iso 0 dist 7.93375 3.87565 6.96692 9.25882 8.25286 5.76129 numMergedOcc 0
63 mol 266 unq 2 iso 1 dist 7.93375 9.25882 8.25286 3.87565 6.96692 5.76129 numMergedOcc 0
64 mol 266 unq 3 iso 0 dist 7.93375 3.87565 6.96692 12.1357 9.9965 8.75066 numMergedOcc 0
65 mol 266 unq 3 iso 1 dist 7.93375 12.1357 9.9965 3.87565 6.96692 8.75066 numMergedOcc 0
66 mol 266 unq 3 iso 0 dist 7.93375 9.25882 8.25286 12.1357 9.9965 3.00605 numMergedOcc 0
67 mol 266 unq 3 iso 1 dist 7.93375 12.1357 9.9965 9.25882 8.25286 3.00605 numMergedOcc 0
68 mol 277 unq 0 iso 0 dist 8.72101 14.313 7.98956 13.2017 5.86185 3.41319 numMergedOcc 0
69 mol 277 unq 0 iso 1 dist 8.72101 13.2017 5.86185 14.313 7.98956 3.41319 numMergedOcc 0
70 mol 277 unq 1 iso 0 dist 8.72101 14.313 7.98956 10.3346 6.79748 13.9697 numMergedOcc 0
71 mol 277 unq 1 iso 1 dist 8.72101 10.3346 6.79748 14.313 7.98956 13.9697 numMergedOcc 0
72 mol 277 unq 1 iso 0 dist 8.72101 13.2017 5.86185 10.3346 6.79748 12.1514 numMergedOcc 0
73 mol 277 unq 1 iso 1 dist 8.72101 10.3346 6.79748 13.2017 5.86185 12.1514 numMergedOcc 0
74 mol 277 unq 2 iso 0 dist 5.11998 7.31817 7.98956 3.91224 5.86185 3.41319 numMergedOcc 0
75 mol 277 unq 2 iso 1 dist 5.11998 3.91224 5.86185 7.31817 7.98956 3.41319 numMergedOcc 0
76 mol 277 unq 3 iso 0 dist 5.11998 7.31817 7.98956 10.8296 6.79748 13.9697 numMergedOcc 0
77 mol 277 unq 3 iso 1 dist 5.11998 10.8296 6.79748 7.31817 7.98956 13.9697 numMergedOcc 0
78 mol 277 unq 3 iso 0 dist 5.11998 3.91224 5.86185 10.8296 6.79748 12.1514 numMergedOcc 0
79 mol 277 unq 3 iso 1 dist 5.11998 10.8296 6.79748 3.91224 5.86185 12.1514 numMergedOcc 0
80 mol 281 unq 0 iso 0 dist 9.13909 9.85344 5.33372 9.11195 6.56886 10.2487 numMergedOcc 0
81 mol 281 unq 0 iso 1 dist 9.13909 9.11195 6.56886 9.85344 5.33372 10.2487 numMergedOcc 0
82 mol 281 unq 1 iso 0 dist 6.82918 13.5758 7.90368 7.74065 6.69267 12.7734 numMergedOcc 0
83 mol 281 unq 1 iso 1 dist 6.82918 7.74065 6.69267 13.5758 7.90368 12.7734 numMergedOcc 0
84 mol 281 unq 2 iso 0 dist 4.29351 3.50686 5.33372 7.74065 6.56886 10.2487 numMergedOcc 0
85 mol 281 unq 2 iso 1 dist 4.29351 7.74065 6.56886 3.50686 5.33372 10.2487 numMergedOcc 0
86 mol 285 unq 0 iso 0 dist 6.73396 7.01472 5.88958 11.0045 7.78121 4.87372 numMergedOcc 0
87 mol 285 unq 0 iso 1 dist 6.73396 11.0045 7.78121 7.01472 5.88958 4.87372 numMergedOcc 0
