0 mol 19 unq 0 iso 0 dist 4.51865 8.4674 5.80928 6.20943 4.69858 5.14627 7.67038 6.864 4.54938 7.82528 6.74265 8.58657 9.58539 10.7418 5.5841 numMergedOcc 0
1 mol 19 unq 0 iso 1 dist 4.51865 6.864 7.67038 8.58657 6.74265 5.5841 5.80928 8.4674 4.54938 9.58539 4.69858 6.20943 7.82528 10.7418 5.14627 numMergedOcc 0
2 mol 19 unq 1 iso 0 dist 6.864 7.20519 7.07775 8.78293 11.4401 5.31524 7.67038 4.51865 10.4091 13.4721 5.5841 8.58657 9.80108 9.95011 6.74265 numMergedOcc 0
3 mol 19 unq 1 iso 1 dist 6.864 4.51865 7.67038 8.58657 5.5841 6.74265 7.07775 7.20519 10.4091 9.80108 11.4401 8.78293 13.4721 9.95011 5.31524 numMergedOcc 0
4 mol 19 unq 2 iso 0 dist 6.864 7.20519 7.07775 8.23643 12.3093 11.0832 7.67038 4.51865 10.4091 14.6255 5.5841 8.58657 9.80108 13.6944 6.74265 numMergedOcc 0
5 mol 19 unq 2 iso 1 dist 6.864 4.51865 7.67038 8.58657 5.5841 6.74265 7.07775 7.20519 10.4091 9.80108 12.3093 8.23643 14.6255 13.6944 11.0832 numMergedOcc 0
6 mol 19 unq 3 iso 0 dist 6.864 7.20519 7.07775 7.82528 4.69858 10.4988 7.67038 4.51865 10.4091 6.20943 5.5841 8.58657 9.80108 10.7418 6.74265 numMergedOcc 0
7 mol 19 unq 3 iso 1 dist 6.864 4.51865 7.67038 8.58657 5.5841 6.74265 7.07775 7.20519 10.4091 9.80108 4.69858 7.82528 6.20943 10.7418 10.4988 numMergedOcc 0
8 mol 19 unq 4 iso 0 dist 6.864 4.54938 5.80928 8.78293 11.4401 10.9543 7.67038 4.51865 8.4674 13.4721 5.5841 8.58657 9.58539 9.95011 6.74265 numMergedOcc 0
9 mol 19 unq 4 iso 1 dist 6.864 4.51865 7.67038 8.58657 5.5841 6.74265 5.80928 4.54938 8.4674 9.58539 11.4401 8.78293 13.4721 9.95011 10.9543 numMergedOcc 0
10 mol 19 unq 5 iso 0 dist 6.864 4.54938 5.80928 8.23643 12.3093 6.55187 7.67038 4.51865 8.4674 14.6255 5.5841 8.58657 9.58539 13.6944 6.74265 numMergedOcc 0
11 mol 19 unq 5 iso 1 dist 6.864 4.51865 7.67038 8.58657 5.5841 6.74265 5.80928 4.54938 8.4674 9.58539 12.3093 8.23643 14.6255 13.6944 6.55187 numMergedOcc 0
12 mol 19 unq 6 iso 0 dist 6.864 4.54938 5.80928 7.82528 4.69858 5.14627 7.67038 4.51865 8.4674 6.20943 5.5841 8.58657 9.58539 10.7418 6.74265 numMergedOcc 0
13 mol 19 unq 6 iso 1 dist 6.864 4.51865 7.67038 8.58657 5.5841 6.74265 5.80928 4.54938 8.4674 9.58539 4.69858 7.82528 6.20943 10.7418 5.14627 numMergedOcc 0
14 mol 58 unq 0 iso 0 dist 9.55426 6.81627 9.7274 8.26899 10.3782 5.98837 10.6169 9.4099 15.2973 13.7148 13.1021 9.73139 15.9764 12.8396 5.24906 numMergedOcc 0
15 mol 58 unq 0 iso 1 dist 9.55426 9.4099 10.6169 9.73139 13.1021 5.24906 9.7274 6.81627 15.2973 15.9764 10.3782 8.26899 13.7148 12.8396 5.98837 numMergedOcc 0
16 mol 58 unq 1 iso 0 dist 9.55426 6.81627 9.7274 8.26899 10.3782 5.98837 10.6169 9.4099 15.2973 13.7148 6.75888 6.31428 10.335 8.80108 5.11205 numMergedOcc 0
17 mol 58 unq 1 iso 1 dist 9.55426 9.4099 10.6169 6.31428 6.75888 5.11205 9.7274 6.81627 15.2973 10.335 10.3782 8.26899 13.7148 8.80108 5.98837 numMergedOcc 0
18 mol 58 unq 2 iso 0 dist 9.55426 7.32874 5.90225 8.26899 10.3782 4.55117 10.6169 9.4099 11.396 13.7148 13.1021 9.73139 10.9482 12.8396 5.24906 numMergedOcc 0
19 mol 58 unq 2 iso 1 dist 9.55426 9.4099 10.6169 9.73139 13.1021 5.24906 5.90225 7.32874 11.396 10.9482 10.3782 8.26899 13.7148 12.8396 4.55117 numMergedOcc 0
20 mol 58 unq 3 iso 0 dist 9.55426 7.32874 5.90225 8.26899 10.3782 4.55117 10.6169 9.4099 11.396 13.7148 6.75888 6.31428 6.40841 8.80108 5.11205 numMergedOcc 0
21 mol 58 unq 3 iso 1 dist 9.55426 9.4099 10.6169 6.31428 6.75888 5.11205 5.90225 7.32874 11.396 6.40841 10.3782 8.26899 13.7148 8.80108 4.55117 numMergedOcc 0
22 mol 59 unq 0 iso 0 dist 7.71095 8.84665 12.5396 8.24062 5.3525 11.0387 10.0246 6.85766 17.79 10.6318 5.33688 6.71911 12.8699 6.5096 7.29033 numMergedOcc 0
23 mol 59 unq 0 iso 1 dist 7.71095 6.85766 10.0246 6.71911 5.33688 7.29033 12.5396 8.84665 17.79 12.8699 5.3525 8.24062 10.6318 6.5096 11.0387 numMergedOcc 0
24 mol 59 unq 1 iso 0 dist 7.71095 8.25513 8.19458 8.24062 5.3525 9.15805 10.0246 6.85766 14.0127 10.6318 5.33688 6.71911 11.6249 6.5096 7.29033 numMergedOcc 0
25 mol 59 unq 1 iso 1 dist 7.71095 6.85766 10.0246 6.71911 5.33688 7.29033 8.19458 8.25513 14.0127 11.6249 5.3525 8.24062 10.6318 6.5096 9.15805 numMergedOcc 0
26 mol 72 unq 0 iso 0 dist 9.96708 8.8178 10.7394 6.77912 7.11552 12.0644 8.24309 9.78528 9.84449 11.9814 9.0131 7.321 13.3133 9.19459 6.11922 numMergedOcc 0
27 mol 72 unq 0 iso 1 dist 9.96708 9.78528 8.24309 7.321 9.0131 6.11922 10.7394 8.8178 9.84449 13.3133 7.11552 6.77912 11.9814 9.19459 12.0644 numMergedOcc 0
28 mol 100 unq 0 iso 0 dist 7.47343 6.45675 5.33144 8.72704 10.1589 7.2495 8.8807 6.65086 10.1409 10.5193 15.209 7.75343 11.8016 16.0363 10.9608 numMergedOcc 0
29 mol 100 unq 0 iso 1 dist 7.47343 6.65086 8.8807 7.75343 15.209 10.9608 5.33144 6.45675 10.1409 11.8016 10.1589 8.72704 10.5193 16.0363 7.2495 numMergedOcc 0
30 mol 100 unq 1 iso 0 dist 7.47343 6.45675 5.33144 8.72704 10.1589 7.2495 12.6515 6.56369 11.8665 15.8984 15.209 7.75343 11.8016 16.0363 5.69137 numMergedOcc 0
31 mol 100 unq 1 iso 1 dist 7.47343 6.56369 12.6515 7.75343 15.209 5.69137 5.33144 6.45675 11.8665 11.8016 10.1589 8.72704 15.8984 16.0363 7.2495 numMergedOcc 0
32 mol 100 unq 2 iso 0 dist 7.47343 6.45675 5.33144 8.72704 10.1589 7.2495 13.887 9.30209 13.912 14.8726 15.209 7.75343 11.8016 16.0363 9.21622 numMergedOcc 0
33 mol 100 unq 2 iso 1 dist 7.47343 9.30209 13.887 7.75343 15.209 9.21622 5.33144 6.45675 13.912 11.8016 10.1589 8.72704 14.8726 16.0363 7.2495 numMergedOcc 0
34 mol 100 unq 3 iso 0 dist 7.47343 8.86688 10.1407 8.72704 10.1589 15.9331 8.8807 6.65086 14.9102 10.5193 15.209 7.75343 15.6924 16.0363 10.9608 numMergedOcc 0
35 mol 100 unq 3 iso 1 dist 7.47343 6.65086 8.8807 7.75343 15.209 10.9608 10.1407 8.86688 14.9102 15.6924 10.1589 8.72704 10.5193 16.0363 15.9331 numMergedOcc 0
36 mol 100 unq 4 iso 0 dist 7.47343 8.86688 10.1407 8.72704 10.1589 15.9331 12.6515 6.56369 13.6959 15.8984 15.209 7.75343 15.6924 16.0363 5.69137 numMergedOcc 0
37 mol 100 unq 4 iso 1 dist 7.47343 6.56369 12.6515 7.75343 15.209 5.69137 10.1407 8.86688 13.6959 15.6924 10.1589 8.72704 15.8984 16.0363 15.9331 numMergedOcc 0
38 mol 100 unq 5 iso 0 dist 7.47343 8.86688 10.1407 8.72704 10.1589 15.9331 13.887 9.30209 18.2109 14.8726 15.209 7.75343 15.6924 16.0363 9.21622 numMergedOcc 0
39 mol 100 unq 5 iso 1 dist 7.47343 9.30209 13.887 7.75343 15.209 9.21622 10.1407 8.86688 18.2109 15.6924 10.1589 8.72704 14.8726 16.0363 15.9331 numMergedOcc 0
40 mol 115 unq 0 iso 0 dist 9.33865 6.11741 8.02349 9.66954 6.09023 4.61908 7.69052 5.83991 7.88312 8.66155 10.7942 7.76729 12.9821 12.4065 10.9739 numMergedOcc 0
41 mol 115 unq 0 iso 1 dist 9.33865 5.83991 7.69052 7.76729 10.7942 10.9739 8.02349 6.11741 7.88312 12.9821 6.09023 9.66954 8.66155 12.4065 4.61908 numMergedOcc 0
42 mol 115 unq 1 iso 0 dist 9.33865 6.11741 8.02349 7.64585 10.2377 10.8939 7.69052 5.83991 7.88312 12.2309 10.7942 7.76729 12.9821 6.40036 10.9739 numMergedOcc 0
43 mol 115 unq 1 iso 1 dist 9.33865 5.83991 7.69052 7.76729 10.7942 10.9739 8.02349 6.11741 7.88312 12.9821 10.2377 7.64585 12.2309 6.40036 10.8939 numMergedOcc 0
44 mol 115 unq 2 iso 0 dist 5.83991 7.30858 10.8507 8.66155 6.09023 11.3902 7.69052 9.33865 13.8473 9.66954 10.9739 7.76729 17.6696 12.4065 10.7942 numMergedOcc 0
45 mol 115 unq 2 iso 1 dist 5.83991 9.33865 7.69052 7.76729 10.9739 10.7942 10.8507 7.30858 13.8473 17.6696 6.09023 8.66155 9.66954 12.4065 11.3902 numMergedOcc 0
46 mol 115 unq 3 iso 0 dist 5.83991 7.88312 8.02349 8.66155 6.09023 4.61908 7.69052 9.33865 6.11741 9.66954 10.9739 7.76729 12.9821 12.4065 10.7942 numMergedOcc 0
47 mol 115 unq 3 iso 1 dist 5.83991 9.33865 7.69052 7.76729 10.9739 10.7942 8.02349 7.88312 6.11741 12.9821 6.09023 8.66155 9.66954 12.4065 4.61908 numMergedOcc 0
48 mol 115 unq 4 iso 0 dist 6.11741 9.33865 8.02349 9.66954 4.61908 6.09023 7.69052 7.88312 5.83991 8.66155 10.8292 6.99777 13.9977 9.9411 11.7126 numMergedOcc 0
49 mol 115 unq 4 iso 1 dist 6.11741 7.88312 7.69052 6.99777 10.8292 11.7126 8.02349 9.33865 5.83991 13.9977 4.61908 9.66954 8.66155 9.9411 6.09023 numMergedOcc 0
50 mol 115 unq 5 iso 0 dist 6.11741 9.33865 8.02349 9.66954 4.61908 6.09023 7.69052 7.88312 5.83991 8.66155 6.12943 9.14376 9.65429 11.764 4.62962 numMergedOcc 0
51 mol 115 unq 5 iso 1 dist 6.11741 7.88312 7.69052 9.14376 6.12943 4.62962 8.02349 9.33865 5.83991 9.65429 4.61908 9.66954 8.66155 11.764 6.09023 numMergedOcc 0
52 mol 115 unq 6 iso 0 dist 6.11741 9.33865 8.02349 7.64585 10.8939 10.2377 7.69052 7.88312 5.83991 12.2309 10.8292 6.99777 13.9977 17.3282 11.7126 numMergedOcc 0
53 mol 115 unq 6 iso 1 dist 6.11741 7.88312 7.69052 6.99777 10.8292 11.7126 8.02349 9.33865 5.83991 13.9977 10.8939 7.64585 12.2309 17.3282 10.2377 numMergedOcc 0
54 mol 115 unq 7 iso 0 dist 6.11741 9.33865 8.02349 7.64585 10.8939 10.2377 7.69052 7.88312 5.83991 12.2309 6.12943 9.14376 9.65429 12.1188 4.62962 numMergedOcc 0
55 mol 115 unq 7 iso 1 dist 6.11741 7.88312 7.69052 9.14376 6.12943 4.62962 8.02349 9.33865 5.83991 9.65429 10.8939 7.64585 12.2309 12.1188 10.2377 numMergedOcc 0
56 mol 115 unq 8 iso 0 dist 7.88312 7.30858 11.5723 8.66155 4.61908 11.3902 7.69052 6.11741 13.8473 9.66954 11.7126 6.99777 11.695 9.9411 10.8292 numMergedOcc 0
57 mol 115 unq 8 iso 1 dist 7.88312 6.11741 7.69052 6.99777 11.7126 10.8292 11.5723 7.30858 13.8473 11.695 4.61908 8.66155 9.66954 9.9411 11.3902 numMergedOcc 0
58 mol 115 unq 9 iso 0 dist 7.88312 7.30858 11.5723 8.66155 4.61908 11.3902 7.69052 6.11741 13.8473 9.66954 4.62962 9.14376 10.0603 11.764 6.12943 numMergedOcc 0
59 mol 115 unq 9 iso 1 dist 7.88312 6.11741 7.69052 9.14376 4.62962 6.12943 11.5723 7.30858 13.8473 10.0603 4.61908 8.66155 9.66954 11.764 11.3902 numMergedOcc 0
60 mol 115 unq 10 iso 0 dist 7.88312 5.83991 8.02349 8.66155 4.61908 6.09023 7.69052 6.11741 9.33865 9.66954 11.7126 6.99777 13.9977 9.9411 10.8292 numMergedOcc 0
61 mol 115 unq 10 iso 1 dist 7.88312 6.11741 7.69052 6.99777 11.7126 10.8292 8.02349 5.83991 9.33865 13.9977 4.61908 8.66155 9.66954 9.9411 6.09023 numMergedOcc 0
62 mol 115 unq 11 iso 0 dist 7.88312 5.83991 8.02349 8.66155 4.61908 6.09023 7.69052 6.11741 9.33865 9.66954 4.62962 9.14376 9.65429 11.764 6.12943 numMergedOcc 0
63 mol 115 unq 11 iso 1 dist 7.88312 6.11741 7.69052 9.14376 4.62962 6.12943 8.02349 5.83991 9.33865 9.65429 4.61908 8.66155 9.66954 11.764 6.09023 numMergedOcc 0
64 mol 155 unq 0 iso 0 dist 7.46303 6.23493 5.71071 9.17284 6.3437 4.9093 7.66392 6.43582 10.2463 12.2465 6.3845 9.14392 7.16254 6.51096 12.1814 numMergedOcc 0
65 mol 155 unq 0 iso 1 dist 7.46303 6.43582 7.66392 9.14392 6.3845 12.1814 5.71071 6.23493 10.2463 7.16254 6.3437 9.17284 12.2465 6.51096 4.9093 numMergedOcc 0
66 mol 155 unq 1 iso 0 dist 7.46303 6.23493 5.71071 9.17284 6.3437 4.9093 7.66392 6.43582 10.2463 12.2465 5.86939 7.51198 9.86313 10.3514 6.34186 numMergedOcc 0
67 mol 155 unq 1 iso 1 dist 7.46303 6.43582 7.66392 7.51198 5.86939 6.34186 5.71071 6.23493 10.2463 9.86313 6.3437 9.17284 12.2465 10.3514 4.9093 numMergedOcc 0
68 mol 175 unq 0 iso 0 dist 9.0018 5.6234 6.2715 9.8589 8.22779 10.5631 7.42466 7.652 9.92231 7.24908 11.0415 9.31887 12.816 4.79852 5.0384 numMergedOcc 0
69 mol 175 unq 0 iso 1 dist 9.0018 7.652 7.42466 9.31887 11.0415 5.0384 6.2715 5.6234 9.92231 12.816 8.22779 9.8589 7.24908 4.79852 10.5631 numMergedOcc 0
70 mol 175 unq 1 iso 0 dist 9.0018 6.57069 8.16421 9.8589 8.22779 7.5414 7.42466 7.652 10.2623 7.24908 11.0415 9.31887 11.3137 4.79852 5.0384 numMergedOcc 0
71 mol 175 unq 1 iso 1 dist 9.0018 7.652 7.42466 9.31887 11.0415 5.0384 8.16421 6.57069 10.2623 11.3137 8.22779 9.8589 7.24908 4.79852 7.5414 numMergedOcc 0
72 mol 175 unq 2 iso 0 dist 7.652 9.92231 6.2715 7.24908 8.22779 10.5631 7.42466 9.0018 5.6234 9.8589 5.0384 9.31887 12.816 4.79852 11.0415 numMergedOcc 0
73 mol 175 unq 2 iso 1 dist 7.652 9.0018 7.42466 9.31887 5.0384 11.0415 6.2715 9.92231 5.6234 12.816 8.22779 7.24908 9.8589 4.79852 10.5631 numMergedOcc 0
74 mol 175 unq 3 iso 0 dist 5.6234 9.0018 6.2715 9.8589 10.5631 8.22779 7.42466 9.92231 7.652 7.24908 5.28109 9.0664 10.689 12.8738 7.14477 numMergedOcc 0
75 mol 175 unq 3 iso 1 dist 5.6234 9.92231 7.42466 9.0664 5.28109 7.14477 6.2715 9.0018 7.652 10.689 10.5631 9.8589 7.24908 12.8738 8.22779 numMergedOcc 0
76 mol 175 unq 4 iso 0 dist 5.6234 6.57069 5.35493 9.8589 10.5631 7.5414 7.42466 9.92231 10.2623 7.24908 5.28109 9.0664 11.5506 12.8738 7.14477 numMergedOcc 0
77 mol 175 unq 4 iso 1 dist 5.6234 9.92231 7.42466 9.0664 5.28109 7.14477 5.35493 6.57069 10.2623 11.5506 10.5631 9.8589 7.24908 12.8738 7.5414 numMergedOcc 0
78 mol 175 unq 5 iso 0 dist 9.92231 7.652 6.2715 7.24908 10.5631 8.22779 7.42466 5.6234 9.0018 9.8589 7.14477 9.0664 10.689 12.8738 5.28109 numMergedOcc 0
79 mol 175 unq 5 iso 1 dist 9.92231 5.6234 7.42466 9.0664 7.14477 5.28109 6.2715 7.652 9.0018 10.689 10.5631 7.24908 9.8589 12.8738 8.22779 numMergedOcc 0
80 mol 181 unq 0 iso 0 dist 5.98885 9.1374 8.88798 6.94688 5.86342 6.25083 10.1912 9.09537 15.0228 14.4632 5.4601 7.20046 10.2276 10.5561 6.14208 numMergedOcc 0
81 mol 181 unq 0 iso 1 dist 5.98885 9.09537 10.1912 7.20046 5.4601 6.14208 8.88798 9.1374 15.0228 10.2276 5.86342 6.94688 14.4632 10.5561 6.25083 numMergedOcc 0
82 mol 181 unq 1 iso 0 dist 5.98885 9.1374 8.88798 6.94688 5.86342 6.25083 10.1912 9.09537 15.0228 14.4632 10.0524 7.13543 10.7636 11.7007 5.95965 numMergedOcc 0
83 mol 181 unq 1 iso 1 dist 5.98885 9.09537 10.1912 7.13543 10.0524 5.95965 8.88798 9.1374 15.0228 10.7636 5.86342 6.94688 14.4632 11.7007 6.25083 numMergedOcc 0
84 mol 181 unq 2 iso 0 dist 5.98885 9.1374 8.88798 6.71012 9.14057 4.77278 10.1912 9.09537 15.0228 15.4777 5.4601 7.20046 10.2276 9.94131 6.14208 numMergedOcc 0
85 mol 181 unq 2 iso 1 dist 5.98885 9.09537 10.1912 7.20046 5.4601 6.14208 8.88798 9.1374 15.0228 10.2276 9.14057 6.71012 15.4777 9.94131 4.77278 numMergedOcc 0
86 mol 181 unq 3 iso 0 dist 5.98885 9.1374 8.88798 6.71012 9.14057 4.77278 10.1912 9.09537 15.0228 15.4777 10.0524 7.13543 10.7636 12.8673 5.95965 numMergedOcc 0
87 mol 181 unq 3 iso 1 dist 5.98885 9.09537 10.1912 7.13543 10.0524 5.95965 8.88798 9.1374 15.0228 10.7636 9.14057 6.71012 15.4777 12.8673 4.77278 numMergedOcc 0
88 mol 181 unq 4 iso 0 dist 5.98885 9.15386 5.16002 6.94688 5.86342 6.80228 10.1912 9.09537 12.9862 14.4632 5.4601 7.20046 11.968 10.5561 6.14208 numMergedOcc 0
89 mol 181 unq 4 iso 1 dist 5.98885 9.09537 10.1912 7.20046 5.4601 6.14208 5.16002 9.15386 12.9862 11.968 5.86342 6.94688 14.4632 10.5561 6.80228 numMergedOcc 0
90 mol 181 unq 5 iso 0 dist 5.98885 9.15386 5.16002 6.94688 5.86342 6.80228 10.1912 9.09537 12.9862 14.4632 10.0524 7.13543 11.8099 11.7007 5.95965 numMergedOcc 0
91 mol 181 unq 5 iso 1 dist 5.98885 9.09537 10.1912 7.13543 10.0524 5.95965 5.16002 9.15386 12.9862 11.8099 5.86342 6.94688 14.4632 11.7007 6.80228 numMergedOcc 0
92 mol 181 unq 6 iso 0 dist 5.98885 9.15386 5.16002 6.71012 9.14057 11.6919 10.1912 9.09537 12.9862 15.4777 5.4601 7.20046 11.968 9.94131 6.14208 numMergedOcc 0
93 mol 181 unq 6 iso 1 dist 5.98885 9.09537 10.1912 7.20046 5.4601 6.14208 5.16002 9.15386 12.9862 11.968 9.14057 6.71012 15.4777 9.94131 11.6919 numMergedOcc 0
94 mol 181 unq 7 iso 0 dist 5.98885 9.15386 5.16002 6.71012 9.14057 11.6919 10.1912 9.09537 12.9862 15.4777 10.0524 7.13543 11.8099 12.8673 5.95965 numMergedOcc 0
95 mol 181 unq 7 iso 1 dist 5.98885 9.09537 10.1912 7.13543 10.0524 5.95965 5.16002 9.15386 12.9862 11.8099 9.14057 6.71012 15.4777 12.8673 11.6919 numMergedOcc 0
96 mol 224 unq 0 iso 0 dist 6.57273 8.95269 4.70378 6.87664 7.12232 7.98696 5.0744 6.60589 9.99123 10.8259 5.29877 6.65984 6.67585 9.47554 6.12232 numMergedOcc 0
97 mol 224 unq 0 iso 1 dist 6.57273 6.60589 5.0744 6.65984 5.29877 6.12232 4.70378 8.95269 9.99123 6.67585 7.12232 6.87664 10.8259 9.47554 7.98696 numMergedOcc 0
98 mol 224 unq 1 iso 0 dist 6.57273 5.78342 8.49799 6.87664 7.12232 5.3621 5.0744 6.60589 9.16166 10.8259 5.29877 6.65984 10.667 9.47554 6.12232 numMergedOcc 0
99 mol 224 unq 1 iso 1 dist 6.57273 6.60589 5.0744 6.65984 5.29877 6.12232 8.49799 5.78342 9.16166 10.667 7.12232 6.87664 10.8259 9.47554 5.3621 numMergedOcc 0
