0 mol 28 unq 0 iso 0 dist 9.56722 4.2863 7.7871 10.8301 8.53424 11.1346 10.0008 7.08766 10.8275 3.70336 numMergedOcc 0
1 mol 28 unq 0 iso 1 dist 9.56722 4.2863 7.7871 10.0008 7.08766 10.8275 10.8301 8.53424 11.1346 3.70336 numMergedOcc 0
2 mol 28 unq 1 iso 0 dist 9.56722 4.2863 7.7871 10.8301 8.53424 11.1346 7.55139 4.82199 7.90018 5.1533 numMergedOcc 0
3 mol 28 unq 1 iso 1 dist 9.56722 4.2863 7.7871 7.55139 4.82199 7.90018 10.8301 8.53424 11.1346 5.1533 numMergedOcc 0
4 mol 28 unq 1 iso 0 dist 9.56722 4.2863 7.7871 10.0008 7.08766 10.8275 7.55139 4.82199 7.90018 3.0988 numMergedOcc 0
5 mol 28 unq 1 iso 1 dist 9.56722 4.2863 7.7871 7.55139 4.82199 7.90018 10.0008 7.08766 10.8275 3.0988 numMergedOcc 0
6 mol 48 unq 0 iso 0 dist 9.48328 4.99432 5.43913 8.11968 8.65524 5.39197 12.3188 8.96151 9.53255 6.87266 numMergedOcc 0
7 mol 48 unq 0 iso 1 dist 9.48328 4.99432 5.43913 12.3188 8.96151 9.53255 8.11968 8.65524 5.39197 6.87266 numMergedOcc 0
8 mol 48 unq 1 iso 0 dist 9.48328 4.99432 5.43913 8.11968 8.65524 5.39197 9.72788 9.02535 7.75132 4.62605 numMergedOcc 0
9 mol 48 unq 1 iso 1 dist 9.48328 4.99432 5.43913 9.72788 9.02535 7.75132 8.11968 8.65524 5.39197 4.62605 numMergedOcc 0
10 mol 48 unq 1 iso 0 dist 9.48328 4.99432 5.43913 12.3188 8.96151 9.53255 9.72788 9.02535 7.75132 3.23184 numMergedOcc 0
11 mol 48 unq 1 iso 1 dist 9.48328 4.99432 5.43913 9.72788 9.02535 7.75132 12.3188 8.96151 9.53255 3.23184 numMergedOcc 0
12 mol 76 unq 0 iso 0 dist 8.63792 8.29882 5.91098 8.58059 7.66068 11.6853 14.7497 9.5043 15.0489 6.98219 numMergedOcc 0
13 mol 76 unq 0 iso 1 dist 8.63792 8.29882 5.91098 14.7497 9.5043 15.0489 8.58059 7.66068 11.6853 6.98219 numMergedOcc 0
14 mol 76 unq 1 iso 0 dist 8.63792 8.29882 5.91098 8.58059 7.66068 11.6853 14.3572 8.34132 14.2393 8.74837 numMergedOcc 0
15 mol 76 unq 1 iso 1 dist 8.63792 8.29882 5.91098 14.3572 8.34132 14.2393 8.58059 7.66068 11.6853 8.74837 numMergedOcc 0
16 mol 76 unq 1 iso 0 dist 8.63792 8.29882 5.91098 14.7497 9.5043 15.0489 14.3572 8.34132 14.2393 4.82479 numMergedOcc 0
17 mol 76 unq 1 iso 1 dist 8.63792 8.29882 5.91098 14.3572 8.34132 14.2393 14.7497 9.5043 15.0489 4.82479 numMergedOcc 0
18 mol 76 unq 2 iso 0 dist 8.63792 9.77859 4.86523 8.58059 7.66068 4.94673 14.7497 9.5043 5.78236 6.98219 numMergedOcc 0
19 mol 76 unq 2 iso 1 dist 8.63792 9.77859 4.86523 14.7497 9.5043 5.78236 8.58059 7.66068 4.94673 6.98219 numMergedOcc 0
20 mol 76 unq 3 iso 0 dist 8.63792 9.77859 4.86523 8.58059 7.66068 4.94673 14.3572 8.34132 4.73151 8.74837 numMergedOcc 0
21 mol 76 unq 3 iso 1 dist 8.63792 9.77859 4.86523 14.3572 8.34132 4.73151 8.58059 7.66068 4.94673 8.74837 numMergedOcc 0
22 mol 76 unq 3 iso 0 dist 8.63792 9.77859 4.86523 14.7497 9.5043 5.78236 14.3572 8.34132 4.73151 4.82479 numMergedOcc 0
23 mol 76 unq 3 iso 1 dist 8.63792 9.77859 4.86523 14.3572 8.34132 4.73151 14.7497 9.5043 5.78236 4.82479 numMergedOcc 0
24 mol 78 unq 0 iso 0 dist 8.39335 6.59097 6.11101 11.779 9.07629 5.72585 13.0405 8.61143 7.38398 8.09729 numMergedOcc 0
25 mol 78 unq 0 iso 1 dist 8.39335 6.59097 6.11101 13.0405 8.61143 7.38398 11.779 9.07629 5.72585 8.09729 numMergedOcc 0
26 mol 85 unq 0 iso 0 dist 6.56288 4.75717 7.51319 7.14242 6.67137 6.90443 15.2173 9.78707 17.0873 15.509 numMergedOcc 0
27 mol 85 unq 0 iso 1 dist 6.56288 4.75717 7.51319 15.2173 9.78707 17.0873 7.14242 6.67137 6.90443 15.509 numMergedOcc 0
28 mol 85 unq 1 iso 0 dist 6.56288 15.811 9.43839 7.14242 6.67137 14.6513 15.2173 9.78707 4.43737 15.509 numMergedOcc 0
29 mol 85 unq 1 iso 1 dist 6.56288 15.811 9.43839 15.2173 9.78707 4.43737 7.14242 6.67137 14.6513 15.509 numMergedOcc 0
30 mol 85 unq 2 iso 0 dist 5.97559 12.9091 8.66427 9.52671 7.07839 5.26904 8.62855 7.91193 6.77316 3.24037 numMergedOcc 0
31 mol 85 unq 2 iso 1 dist 5.97559 12.9091 8.66427 8.62855 7.91193 6.77316 9.52671 7.07839 5.26904 3.24037 numMergedOcc 0
32 mol 85 unq 3 iso 0 dist 5.97559 12.9091 8.66427 9.52671 7.07839 5.26904 5.86553 9.09711 11.9441 7.6242 numMergedOcc 0
33 mol 85 unq 3 iso 1 dist 5.97559 12.9091 8.66427 5.86553 9.09711 11.9441 9.52671 7.07839 5.26904 7.6242 numMergedOcc 0
34 mol 85 unq 4 iso 0 dist 5.97559 12.9091 8.66427 9.52671 7.07839 5.26904 7.14242 7.04244 13.8217 10.1082 numMergedOcc 0
35 mol 85 unq 4 iso 1 dist 5.97559 12.9091 8.66427 7.14242 7.04244 13.8217 9.52671 7.07839 5.26904 10.1082 numMergedOcc 0
36 mol 85 unq 5 iso 0 dist 5.97559 12.9091 8.66427 9.52671 7.07839 5.26904 15.2173 9.63449 9.54731 12.8332 numMergedOcc 0
37 mol 85 unq 5 iso 1 dist 5.97559 12.9091 8.66427 15.2173 9.63449 9.54731 9.52671 7.07839 5.26904 12.8332 numMergedOcc 0
38 mol 85 unq 3 iso 0 dist 5.97559 12.9091 8.66427 8.62855 7.91193 6.77316 5.86553 9.09711 11.9441 5.44737 numMergedOcc 0
39 mol 85 unq 3 iso 1 dist 5.97559 12.9091 8.66427 5.86553 9.09711 11.9441 8.62855 7.91193 6.77316 5.44737 numMergedOcc 0
40 mol 85 unq 4 iso 0 dist 5.97559 12.9091 8.66427 8.62855 7.91193 6.77316 7.14242 7.04244 13.8217 11.3346 numMergedOcc 0
41 mol 85 unq 4 iso 1 dist 5.97559 12.9091 8.66427 7.14242 7.04244 13.8217 8.62855 7.91193 6.77316 11.3346 numMergedOcc 0
42 mol 85 unq 5 iso 0 dist 5.97559 12.9091 8.66427 8.62855 7.91193 6.77316 15.2173 9.63449 9.54731 14.2704 numMergedOcc 0
43 mol 85 unq 5 iso 1 dist 5.97559 12.9091 8.66427 15.2173 9.63449 9.54731 8.62855 7.91193 6.77316 14.2704 numMergedOcc 0
44 mol 85 unq 4 iso 0 dist 5.97559 12.9091 8.66427 5.86553 9.09711 11.9441 7.14242 7.04244 13.8217 10.1757 numMergedOcc 0
45 mol 85 unq 4 iso 1 dist 5.97559 12.9091 8.66427 7.14242 7.04244 13.8217 5.86553 9.09711 11.9441 10.1757 numMergedOcc 0
46 mol 85 unq 5 iso 0 dist 5.97559 12.9091 8.66427 5.86553 9.09711 11.9441 15.2173 9.63449 9.54731 17.7038 numMergedOcc 0
47 mol 85 unq 5 iso 1 dist 5.97559 12.9091 8.66427 15.2173 9.63449 9.54731 5.86553 9.09711 11.9441 17.7038 numMergedOcc 0
48 mol 85 unq 5 iso 0 dist 5.97559 12.9091 8.66427 7.14242 7.04244 13.8217 15.2173 9.63449 9.54731 15.509 numMergedOcc 0
49 mol 85 unq 5 iso 1 dist 5.97559 12.9091 8.66427 15.2173 9.63449 9.54731 7.14242 7.04244 13.8217 15.509 numMergedOcc 0
50 mol 85 unq 6 iso 0 dist 5.97559 4.75717 8.49887 9.52671 7.07839 13.5026 5.86553 9.09711 10.1386 7.6242 numMergedOcc 0
51 mol 85 unq 6 iso 1 dist 5.97559 4.75717 8.49887 5.86553 9.09711 10.1386 9.52671 7.07839 13.5026 7.6242 numMergedOcc 0
52 mol 85 unq 7 iso 0 dist 5.97559 4.75717 8.49887 9.52671 7.07839 13.5026 8.62855 7.91193 13.1772 3.24037 numMergedOcc 0
53 mol 85 unq 7 iso 1 dist 5.97559 4.75717 8.49887 8.62855 7.91193 13.1772 9.52671 7.07839 13.5026 3.24037 numMergedOcc 0
54 mol 85 unq 8 iso 0 dist 5.97559 4.75717 8.49887 9.52671 7.07839 13.5026 7.14242 7.04244 6.90443 10.1082 numMergedOcc 0
55 mol 85 unq 8 iso 1 dist 5.97559 4.75717 8.49887 7.14242 7.04244 6.90443 9.52671 7.07839 13.5026 10.1082 numMergedOcc 0
56 mol 85 unq 9 iso 0 dist 5.97559 4.75717 8.49887 9.52671 7.07839 13.5026 15.2173 9.63449 17.0873 12.8332 numMergedOcc 0
57 mol 85 unq 9 iso 1 dist 5.97559 4.75717 8.49887 15.2173 9.63449 17.0873 9.52671 7.07839 13.5026 12.8332 numMergedOcc 0
58 mol 85 unq 7 iso 0 dist 5.97559 4.75717 8.49887 5.86553 9.09711 10.1386 8.62855 7.91193 13.1772 5.44737 numMergedOcc 0
59 mol 85 unq 7 iso 1 dist 5.97559 4.75717 8.49887 8.62855 7.91193 13.1772 5.86553 9.09711 10.1386 5.44737 numMergedOcc 0
60 mol 85 unq 8 iso 0 dist 5.97559 4.75717 8.49887 5.86553 9.09711 10.1386 7.14242 7.04244 6.90443 10.1757 numMergedOcc 0
61 mol 85 unq 8 iso 1 dist 5.97559 4.75717 8.49887 7.14242 7.04244 6.90443 5.86553 9.09711 10.1386 10.1757 numMergedOcc 0
62 mol 85 unq 9 iso 0 dist 5.97559 4.75717 8.49887 5.86553 9.09711 10.1386 15.2173 9.63449 17.0873 17.7038 numMergedOcc 0
63 mol 85 unq 9 iso 1 dist 5.97559 4.75717 8.49887 15.2173 9.63449 17.0873 5.86553 9.09711 10.1386 17.7038 numMergedOcc 0
64 mol 85 unq 8 iso 0 dist 5.97559 4.75717 8.49887 8.62855 7.91193 13.1772 7.14242 7.04244 6.90443 11.3346 numMergedOcc 0
65 mol 85 unq 8 iso 1 dist 5.97559 4.75717 8.49887 7.14242 7.04244 6.90443 8.62855 7.91193 13.1772 11.3346 numMergedOcc 0
66 mol 85 unq 9 iso 0 dist 5.97559 4.75717 8.49887 8.62855 7.91193 13.1772 15.2173 9.63449 17.0873 14.2704 numMergedOcc 0
67 mol 85 unq 9 iso 1 dist 5.97559 4.75717 8.49887 15.2173 9.63449 17.0873 8.62855 7.91193 13.1772 14.2704 numMergedOcc 0
68 mol 85 unq 9 iso 0 dist 5.97559 4.75717 8.49887 7.14242 7.04244 6.90443 15.2173 9.63449 17.0873 15.509 numMergedOcc 0
69 mol 85 unq 9 iso 1 dist 5.97559 4.75717 8.49887 15.2173 9.63449 17.0873 7.14242 7.04244 6.90443 15.509 numMergedOcc 0
70 mol 93 unq 0 iso 0 dist 8.92653 6.11046 5.23929 8.70619 5.20429 4.90515 3.89959 8.71366 5.08254 9.47916 numMergedOcc 0
71 mol 93 unq 0 iso 1 dist 8.92653 6.11046 5.23929 3.89959 8.71366 5.08254 8.70619 5.20429 4.90515 9.47916 numMergedOcc 0
72 mol 111 unq 0 iso 0 dist 6.33923 10.001 8.11813 3.83194 4.91212 6.42834 5.56913 9.34782 15.1151 8.72808 numMergedOcc 0
73 mol 111 unq 0 iso 1 dist 6.33923 10.001 8.11813 5.56913 9.34782 15.1151 3.83194 4.91212 6.42834 8.72808 numMergedOcc 0
74 mol 194 unq 0 iso 0 dist 4.42095 12.1121 9.81055 3.83542 5.18325 14.7138 4.02402 4.68722 11.7008 5.61057 numMergedOcc 0
75 mol 194 unq 0 iso 1 dist 4.42095 12.1121 9.81055 4.02402 4.68722 11.7008 3.83542 5.18325 14.7138 5.61057 numMergedOcc 0
76 mol 194 unq 1 iso 0 dist 4.63898 12.5858 9.81055 8.31549 4.68722 11.7008 4.98625 5.18325 14.7138 5.61057 numMergedOcc 0
77 mol 194 unq 1 iso 1 dist 4.63898 12.5858 9.81055 4.98625 5.18325 14.7138 8.31549 4.68722 11.7008 5.61057 numMergedOcc 0
78 mol 194 unq 2 iso 0 dist 9.53641 17.439 9.81055 7.40457 4.68722 11.7008 8.48051 5.18325 14.7138 5.61057 numMergedOcc 0
79 mol 194 unq 2 iso 1 dist 9.53641 17.439 9.81055 8.48051 5.18325 14.7138 7.40457 4.68722 11.7008 5.61057 numMergedOcc 0
80 mol 204 unq 0 iso 0 dist 9.98617 14.5106 9.26192 6.82158 9.93489 13.8736 11.8793 7.64057 6.40044 8.59834 numMergedOcc 0
81 mol 204 unq 0 iso 1 dist 9.98617 14.5106 9.26192 11.8793 7.64057 6.40044 6.82158 9.93489 13.8736 8.59834 numMergedOcc 0
82 mol 266 unq 0 iso 0 dist 5.28746 5.36882 6.48382 9.23405 6.96692 5.79323 11.313 8.25286 7.52317 5.76129 numMergedOcc 0
83 mol 266 unq 0 iso 1 dist 5.28746 5.36882 6.48382 11.313 8.25286 7.52317 9.23405 6.96692 5.79323 5.76129 numMergedOcc 0
84 mol 266 unq 1 iso 0 dist 5.28746 5.36882 6.48382 9.23405 6.96692 5.79323 13.005 9.9965 9.52953 8.75066 numMergedOcc 0
85 mol 266 unq 1 iso 1 dist 5.28746 5.36882 6.48382 13.005 9.9965 9.52953 9.23405 6.96692 5.79323 8.75066 numMergedOcc 0
86 mol 266 unq 1 iso 0 dist 5.28746 5.36882 6.48382 11.313 8.25286 7.52317 13.005 9.9965 9.52953 3.00605 numMergedOcc 0
87 mol 266 unq 1 iso 1 dist 5.28746 5.36882 6.48382 13.005 9.9965 9.52953 11.313 8.25286 7.52317 3.00605 numMergedOcc 0
88 mol 266 unq 2 iso 0 dist 7.43884 6.58663 4.95415 11.4637 7.80711 12.2408 12.3524 9.9965 13.1028 11.938 numMergedOcc 0
89 mol 266 unq 2 iso 1 dist 7.43884 6.58663 4.95415 12.3524 9.9965 13.1028 11.4637 7.80711 12.2408 11.938 numMergedOcc 0
90 mol 266 unq 3 iso 0 dist 7.43884 7.56583 6.38519 11.4637 7.80711 5.34431 12.3524 9.9965 8.39575 11.938 numMergedOcc 0
91 mol 266 unq 3 iso 1 dist 7.43884 7.56583 6.38519 12.3524 9.9965 8.39575 11.4637 7.80711 5.34431 11.938 numMergedOcc 0
