0 mol 85 unq 0 iso 0 dist 8.09408 6.38992 8.00777 9.13494 7.1589 4.26409 numMergedOcc 0
1 mol 85 unq 0 iso 1 dist 8.09408 9.13494 7.1589 6.38992 8.00777 4.26409 numMergedOcc 0
2 mol 93 unq 0 iso 0 dist 5.89661 8.38283 9.81831 6.13065 9.12858 6.30447 numMergedOcc 0
3 mol 93 unq 0 iso 1 dist 5.89661 6.13065 9.12858 8.38283 9.81831 6.30447 numMergedOcc 0
4 mol 93 unq 1 iso 0 dist 5.89661 8.38283 9.81831 11.0971 9.4523 9.91939 numMergedOcc 0
5 mol 93 unq 1 iso 1 dist 5.89661 11.0971 9.4523 8.38283 9.81831 9.91939 numMergedOcc 0
6 mol 93 unq 1 iso 0 dist 5.89661 6.13065 9.12858 11.0971 9.4523 7.66728 numMergedOcc 0
7 mol 93 unq 1 iso 1 dist 5.89661 11.0971 9.4523 6.13065 9.12858 7.66728 numMergedOcc 0
8 mol 124 unq 0 iso 0 dist 9.8727 5.58502 8.97264 4.7632 8.80896 5.59807 numMergedOcc 0
9 mol 124 unq 0 iso 1 dist 9.8727 4.7632 8.80896 5.58502 8.97264 5.59807 numMergedOcc 0
10 mol 147 unq 0 iso 0 dist 9.95533 5.65454 5.49226 10.1056 6.28351 7.15222 numMergedOcc 0
11 mol 147 unq 0 iso 1 dist 9.95533 10.1056 6.28351 5.65454 5.49226 7.15222 numMergedOcc 0
12 mol 147 unq 1 iso 0 dist 7.94147 10.4411 5.49226 6.11262 6.28351 7.15222 numMergedOcc 0
13 mol 147 unq 1 iso 1 dist 7.94147 6.11262 6.28351 10.4411 5.49226 7.15222 numMergedOcc 0
14 mol 156 unq 0 iso 0 dist 7.64275 11.6982 9.31851 12.6787 6.2319 7.14831 numMergedOcc 0
15 mol 156 unq 0 iso 1 dist 7.64275 12.6787 6.2319 11.6982 9.31851 7.14831 numMergedOcc 0
16 mol 156 unq 1 iso 0 dist 7.64275 11.6982 9.31851 16.7351 9.97732 9.98789 numMergedOcc 0
17 mol 156 unq 1 iso 1 dist 7.64275 16.7351 9.97732 11.6982 9.31851 9.98789 numMergedOcc 0
18 mol 156 unq 1 iso 0 dist 7.64275 12.6787 6.2319 16.7351 9.97732 6.31306 numMergedOcc 0
19 mol 156 unq 1 iso 1 dist 7.64275 16.7351 9.97732 12.6787 6.2319 6.31306 numMergedOcc 0
20 mol 171 unq 0 iso 0 dist 6.27462 11.7578 7.71426 5.45834 5.10618 7.31409 numMergedOcc 0
21 mol 171 unq 0 iso 1 dist 6.27462 5.45834 5.10618 11.7578 7.71426 7.31409 numMergedOcc 0
22 mol 171 unq 1 iso 0 dist 6.27462 11.7578 7.71426 11.9898 9.86681 13.6814 numMergedOcc 0
23 mol 171 unq 1 iso 1 dist 6.27462 11.9898 9.86681 11.7578 7.71426 13.6814 numMergedOcc 0
24 mol 171 unq 1 iso 0 dist 6.27462 5.45834 5.10618 11.9898 9.86681 13.7214 numMergedOcc 0
25 mol 171 unq 1 iso 1 dist 6.27462 11.9898 9.86681 5.45834 5.10618 13.7214 numMergedOcc 0
26 mol 181 unq 0 iso 0 dist 6.86144 5.65167 6.51749 9.23179 7.20392 10.1912 numMergedOcc 0
27 mol 181 unq 0 iso 1 dist 6.86144 9.23179 7.20392 5.65167 6.51749 10.1912 numMergedOcc 0
28 mol 186 unq 0 iso 0 dist 6.58421 5.77884 7.20574 7.02436 6.85302 5.74635 numMergedOcc 0
29 mol 186 unq 0 iso 1 dist 6.58421 7.02436 6.85302 5.77884 7.20574 5.74635 numMergedOcc 0
30 mol 186 unq 1 iso 0 dist 5.31166 5.95114 9.56197 5.93294 7.24795 9.41955 numMergedOcc 0
31 mol 186 unq 1 iso 1 dist 5.31166 5.93294 7.24795 5.95114 9.56197 9.41955 numMergedOcc 0
32 mol 186 unq 2 iso 0 dist 5.31166 5.95114 9.56197 8.88219 8.64409 8.04815 numMergedOcc 0
33 mol 186 unq 2 iso 1 dist 5.31166 8.88219 8.64409 5.95114 9.56197 8.04815 numMergedOcc 0
34 mol 186 unq 3 iso 0 dist 5.31166 5.95114 9.56197 7.74823 7.60202 5.92513 numMergedOcc 0
35 mol 186 unq 3 iso 1 dist 5.31166 7.74823 7.60202 5.95114 9.56197 5.92513 numMergedOcc 0
36 mol 186 unq 2 iso 0 dist 5.31166 5.93294 7.24795 8.88219 8.64409 13.684 numMergedOcc 0
37 mol 186 unq 2 iso 1 dist 5.31166 8.88219 8.64409 5.93294 7.24795 13.684 numMergedOcc 0
38 mol 186 unq 3 iso 0 dist 5.31166 5.93294 7.24795 7.74823 7.60202 9.45987 numMergedOcc 0
39 mol 186 unq 3 iso 1 dist 5.31166 7.74823 7.60202 5.93294 7.24795 9.45987 numMergedOcc 0
40 mol 186 unq 3 iso 0 dist 5.31166 8.88219 8.64409 7.74823 7.60202 7.18269 numMergedOcc 0
41 mol 186 unq 3 iso 1 dist 5.31166 7.74823 7.60202 8.88219 8.64409 7.18269 numMergedOcc 0
42 mol 212 unq 0 iso 0 dist 7.90906 10.3349 8.57827 9.83647 6.29767 4.12932 numMergedOcc 0
43 mol 212 unq 0 iso 1 dist 7.90906 9.83647 6.29767 10.3349 8.57827 4.12932 numMergedOcc 0
44 mol 222 unq 0 iso 0 dist 7.11989 6.3985 9.2581 11.068 9.62632 9.57159 numMergedOcc 0
45 mol 222 unq 0 iso 1 dist 7.11989 11.068 9.62632 6.3985 9.2581 9.57159 numMergedOcc 0
46 mol 222 unq 1 iso 0 dist 7.11989 6.3985 9.2581 12.6853 7.862 10.5806 numMergedOcc 0
47 mol 222 unq 1 iso 1 dist 7.11989 12.6853 7.862 6.3985 9.2581 10.5806 numMergedOcc 0
48 mol 222 unq 1 iso 0 dist 7.11989 11.068 9.62632 12.6853 7.862 6.9154 numMergedOcc 0
49 mol 222 unq 1 iso 1 dist 7.11989 12.6853 7.862 11.068 9.62632 6.9154 numMergedOcc 0
50 mol 238 unq 0 iso 0 dist 9.28463 4.99401 6.66971 5.07768 6.4398 5.40359 numMergedOcc 0
51 mol 238 unq 0 iso 1 dist 9.28463 5.07768 6.4398 4.99401 6.66971 5.40359 numMergedOcc 0
52 mol 238 unq 1 iso 0 dist 9.28463 4.99401 6.66971 9.99053 7.32982 10.0191 numMergedOcc 0
53 mol 238 unq 1 iso 1 dist 9.28463 9.99053 7.32982 4.99401 6.66971 10.0191 numMergedOcc 0
54 mol 238 unq 1 iso 0 dist 9.28463 5.07768 6.4398 9.99053 7.32982 10.1648 numMergedOcc 0
55 mol 238 unq 1 iso 1 dist 9.28463 9.99053 7.32982 5.07768 6.4398 10.1648 numMergedOcc 0
56 mol 252 unq 0 iso 0 dist 6.97105 7.59919 8.47784 10.251 8.66469 13.2361 numMergedOcc 0
57 mol 252 unq 0 iso 1 dist 6.97105 10.251 8.66469 7.59919 8.47784 13.2361 numMergedOcc 0
58 mol 259 unq 0 iso 0 dist 8.30744 11.2159 8.55558 5.43184 8.59697 9.98105 numMergedOcc 0
59 mol 259 unq 0 iso 1 dist 8.30744 5.43184 8.59697 11.2159 8.55558 9.98105 numMergedOcc 0
60 mol 264 unq 0 iso 0 dist 9.54836 6.46871 7.52281 6.62911 6.42588 8.96144 numMergedOcc 0
61 mol 264 unq 0 iso 1 dist 9.54836 6.62911 6.42588 6.46871 7.52281 8.96144 numMergedOcc 0
62 mol 272 unq 0 iso 0 dist 4.80092 7.33684 9.64269 6.40917 6.88809 6.6954 numMergedOcc 0
63 mol 272 unq 0 iso 1 dist 4.80092 6.40917 6.88809 7.33684 9.64269 6.6954 numMergedOcc 0
64 mol 272 unq 1 iso 0 dist 4.80092 7.33684 9.64269 10.4451 8.46061 8.12676 numMergedOcc 0
65 mol 272 unq 1 iso 1 dist 4.80092 10.4451 8.46061 7.33684 9.64269 8.12676 numMergedOcc 0
66 mol 272 unq 1 iso 0 dist 4.80092 6.40917 6.88809 10.4451 8.46061 7.34222 numMergedOcc 0
67 mol 272 unq 1 iso 1 dist 4.80092 10.4451 8.46061 6.40917 6.88809 7.34222 numMergedOcc 0
68 mol 276 unq 0 iso 0 dist 9.55021 14.1702 6.70215 11.8927 7.25423 5.41205 numMergedOcc 0
69 mol 276 unq 0 iso 1 dist 9.55021 11.8927 7.25423 14.1702 6.70215 5.41205 numMergedOcc 0
70 mol 276 unq 1 iso 0 dist 9.55021 14.1702 6.70215 9.3062 7.88706 10.6102 numMergedOcc 0
71 mol 276 unq 1 iso 1 dist 9.55021 9.3062 7.88706 14.1702 6.70215 10.6102 numMergedOcc 0
72 mol 276 unq 2 iso 0 dist 9.55021 14.1702 6.70215 9.23255 7.23916 8.62129 numMergedOcc 0
73 mol 276 unq 2 iso 1 dist 9.55021 9.23255 7.23916 14.1702 6.70215 8.62129 numMergedOcc 0
74 mol 276 unq 1 iso 0 dist 9.55021 11.8927 7.25423 9.3062 7.88706 6.19843 numMergedOcc 0
75 mol 276 unq 1 iso 1 dist 9.55021 9.3062 7.88706 11.8927 7.25423 6.19843 numMergedOcc 0
76 mol 276 unq 2 iso 0 dist 9.55021 11.8927 7.25423 9.23255 7.23916 10.1636 numMergedOcc 0
77 mol 276 unq 2 iso 1 dist 9.55021 9.23255 7.23916 11.8927 7.25423 10.1636 numMergedOcc 0
78 mol 276 unq 2 iso 0 dist 9.55021 9.3062 7.88706 9.23255 7.23916 12.4616 numMergedOcc 0
79 mol 276 unq 2 iso 1 dist 9.55021 9.23255 7.23916 9.3062 7.88706 12.4616 numMergedOcc 0
80 mol 277 unq 0 iso 0 dist 9.06496 7.0797 6.57903 7.32232 9.65707 6.59123 numMergedOcc 0
81 mol 277 unq 0 iso 1 dist 9.06496 7.32232 9.65707 7.0797 6.57903 6.59123 numMergedOcc 0
82 mol 279 unq 0 iso 0 dist 7.84195 11.4893 8.29305 12.9462 6.43341 6.67478 numMergedOcc 0
83 mol 279 unq 0 iso 1 dist 7.84195 12.9462 6.43341 11.4893 8.29305 6.67478 numMergedOcc 0
84 mol 279 unq 1 iso 0 dist 9.2174 4.98462 8.29305 7.30763 6.43341 6.67478 numMergedOcc 0
85 mol 279 unq 1 iso 1 dist 9.2174 7.30763 6.43341 4.98462 8.29305 6.67478 numMergedOcc 0
