0 mol 28 unq 0 iso 0 dist 9.56722 10.8301 8.53424 10.0008 7.08766 3.70336 numMergedOcc 0
1 mol 28 unq 0 iso 1 dist 9.56722 10.0008 7.08766 10.8301 8.53424 3.70336 numMergedOcc 0
2 mol 28 unq 1 iso 0 dist 9.56722 10.8301 8.53424 7.55139 4.82199 5.1533 numMergedOcc 0
3 mol 28 unq 1 iso 1 dist 9.56722 7.55139 4.82199 10.8301 8.53424 5.1533 numMergedOcc 0
4 mol 28 unq 1 iso 0 dist 9.56722 10.0008 7.08766 7.55139 4.82199 3.0988 numMergedOcc 0
5 mol 28 unq 1 iso 1 dist 9.56722 7.55139 4.82199 10.0008 7.08766 3.0988 numMergedOcc 0
6 mol 46 unq 0 iso 0 dist 5.81662 3.8412 3.77542 6.17831 9.97314 9.4824 numMergedOcc 0
7 mol 46 unq 0 iso 1 dist 5.81662 6.17831 9.97314 3.8412 3.77542 9.4824 numMergedOcc 0
8 mol 48 unq 0 iso 0 dist 9.48328 8.11968 8.65524 12.3188 8.96151 6.87266 numMergedOcc 0
9 mol 48 unq 0 iso 1 dist 9.48328 12.3188 8.96151 8.11968 8.65524 6.87266 numMergedOcc 0
10 mol 48 unq 1 iso 0 dist 9.48328 8.11968 8.65524 9.72788 9.02535 4.62605 numMergedOcc 0
11 mol 48 unq 1 iso 1 dist 9.48328 9.72788 9.02535 8.11968 8.65524 4.62605 numMergedOcc 0
12 mol 48 unq 1 iso 0 dist 9.48328 12.3188 8.96151 9.72788 9.02535 3.23184 numMergedOcc 0
13 mol 48 unq 1 iso 1 dist 9.48328 9.72788 9.02535 12.3188 8.96151 3.23184 numMergedOcc 0
14 mol 76 unq 0 iso 0 dist 8.63792 8.58059 7.66068 14.7497 9.5043 6.98219 numMergedOcc 0
15 mol 76 unq 0 iso 1 dist 8.63792 14.7497 9.5043 8.58059 7.66068 6.98219 numMergedOcc 0
16 mol 76 unq 1 iso 0 dist 8.63792 8.58059 7.66068 14.3572 8.34132 8.74837 numMergedOcc 0
17 mol 76 unq 1 iso 1 dist 8.63792 14.3572 8.34132 8.58059 7.66068 8.74837 numMergedOcc 0
18 mol 76 unq 1 iso 0 dist 8.63792 14.7497 9.5043 14.3572 8.34132 4.82479 numMergedOcc 0
19 mol 76 unq 1 iso 1 dist 8.63792 14.3572 8.34132 14.7497 9.5043 4.82479 numMergedOcc 0
20 mol 78 unq 0 iso 0 dist 8.39335 11.779 9.07629 13.0405 8.61143 8.09729 numMergedOcc 0
21 mol 78 unq 0 iso 1 dist 8.39335 13.0405 8.61143 11.779 9.07629 8.09729 numMergedOcc 0
22 mol 85 unq 0 iso 0 dist 6.56288 7.14242 6.67137 15.2173 9.78707 15.509 numMergedOcc 0
23 mol 85 unq 0 iso 1 dist 6.56288 15.2173 9.78707 7.14242 6.67137 15.509 numMergedOcc 0
24 mol 85 unq 1 iso 0 dist 5.97559 8.62855 7.91193 9.52671 7.07839 3.24037 numMergedOcc 0
25 mol 85 unq 1 iso 1 dist 5.97559 9.52671 7.07839 8.62855 7.91193 3.24037 numMergedOcc 0
26 mol 85 unq 2 iso 0 dist 5.97559 8.62855 7.91193 5.86553 9.09711 5.44737 numMergedOcc 0
27 mol 85 unq 2 iso 1 dist 5.97559 5.86553 9.09711 8.62855 7.91193 5.44737 numMergedOcc 0
28 mol 85 unq 3 iso 0 dist 5.97559 8.62855 7.91193 7.14242 7.04244 11.3346 numMergedOcc 0
29 mol 85 unq 3 iso 1 dist 5.97559 7.14242 7.04244 8.62855 7.91193 11.3346 numMergedOcc 0
30 mol 85 unq 4 iso 0 dist 5.97559 8.62855 7.91193 15.2173 9.63449 14.2704 numMergedOcc 0
31 mol 85 unq 4 iso 1 dist 5.97559 15.2173 9.63449 8.62855 7.91193 14.2704 numMergedOcc 0
32 mol 85 unq 2 iso 0 dist 5.97559 9.52671 7.07839 5.86553 9.09711 7.6242 numMergedOcc 0
33 mol 85 unq 2 iso 1 dist 5.97559 5.86553 9.09711 9.52671 7.07839 7.6242 numMergedOcc 0
34 mol 85 unq 3 iso 0 dist 5.97559 9.52671 7.07839 7.14242 7.04244 10.1082 numMergedOcc 0
35 mol 85 unq 3 iso 1 dist 5.97559 7.14242 7.04244 9.52671 7.07839 10.1082 numMergedOcc 0
36 mol 85 unq 4 iso 0 dist 5.97559 9.52671 7.07839 15.2173 9.63449 12.8332 numMergedOcc 0
37 mol 85 unq 4 iso 1 dist 5.97559 15.2173 9.63449 9.52671 7.07839 12.8332 numMergedOcc 0
38 mol 85 unq 3 iso 0 dist 5.97559 5.86553 9.09711 7.14242 7.04244 10.1757 numMergedOcc 0
39 mol 85 unq 3 iso 1 dist 5.97559 7.14242 7.04244 5.86553 9.09711 10.1757 numMergedOcc 0
40 mol 85 unq 4 iso 0 dist 5.97559 5.86553 9.09711 15.2173 9.63449 17.7038 numMergedOcc 0
41 mol 85 unq 4 iso 1 dist 5.97559 15.2173 9.63449 5.86553 9.09711 17.7038 numMergedOcc 0
42 mol 85 unq 4 iso 0 dist 5.97559 7.14242 7.04244 15.2173 9.63449 15.509 numMergedOcc 0
43 mol 85 unq 4 iso 1 dist 5.97559 15.2173 9.63449 7.14242 7.04244 15.509 numMergedOcc 0
44 mol 85 unq 5 iso 0 dist 8.15861 3.81285 6.67137 6.17121 7.04244 2.58673 numMergedOcc 0
45 mol 85 unq 5 iso 1 dist 8.15861 6.17121 7.04244 3.81285 6.67137 2.58673 numMergedOcc 0
46 mol 93 unq 0 iso 0 dist 8.92653 8.70619 5.20429 3.89959 8.71366 9.47916 numMergedOcc 0
47 mol 93 unq 0 iso 1 dist 8.92653 3.89959 8.71366 8.70619 5.20429 9.47916 numMergedOcc 0
48 mol 109 unq 0 iso 0 dist 9.46616 3.79265 9.51764 13.1376 9.29327 10.241 numMergedOcc 0
49 mol 109 unq 0 iso 1 dist 9.46616 13.1376 9.29327 3.79265 9.51764 10.241 numMergedOcc 0
50 mol 111 unq 0 iso 0 dist 6.33923 3.83194 4.91212 5.56913 9.34782 8.72808 numMergedOcc 0
51 mol 111 unq 0 iso 1 dist 6.33923 5.56913 9.34782 3.83194 4.91212 8.72808 numMergedOcc 0
52 mol 111 unq 1 iso 0 dist 8.51084 7.42165 4.91212 7.93667 9.74162 6.13173 numMergedOcc 0
53 mol 111 unq 1 iso 1 dist 8.51084 7.93667 9.74162 7.42165 4.91212 6.13173 numMergedOcc 0
54 mol 113 unq 0 iso 0 dist 9.44 12.8761 5.31126 7.68828 4.49669 5.7147 numMergedOcc 0
55 mol 113 unq 0 iso 1 dist 9.44 7.68828 4.49669 12.8761 5.31126 5.7147 numMergedOcc 0
56 mol 113 unq 1 iso 0 dist 9.44 12.8761 5.31126 8.44413 6.00221 8.09465 numMergedOcc 0
57 mol 113 unq 1 iso 1 dist 9.44 8.44413 6.00221 12.8761 5.31126 8.09465 numMergedOcc 0
58 mol 113 unq 1 iso 0 dist 9.44 7.68828 4.49669 8.44413 6.00221 3.74304 numMergedOcc 0
59 mol 113 unq 1 iso 1 dist 9.44 8.44413 6.00221 7.68828 4.49669 3.74304 numMergedOcc 0
60 mol 113 unq 2 iso 0 dist 8.47634 12.8761 7.16619 7.68828 5.88896 5.7147 numMergedOcc 0
61 mol 113 unq 2 iso 1 dist 8.47634 7.68828 5.88896 12.8761 7.16619 5.7147 numMergedOcc 0
62 mol 120 unq 0 iso 0 dist 5.56598 8.24077 7.84207 3.79384 8.56947 8.68088 numMergedOcc 0
63 mol 120 unq 0 iso 1 dist 5.56598 3.79384 8.56947 8.24077 7.84207 8.68088 numMergedOcc 0
64 mol 120 unq 1 iso 0 dist 5.39792 5.56137 7.84207 6.80121 8.56947 8.68088 numMergedOcc 0
65 mol 120 unq 1 iso 1 dist 5.39792 6.80121 8.56947 5.56137 7.84207 8.68088 numMergedOcc 0
66 mol 120 unq 2 iso 0 dist 8.44206 10.0743 9.31385 5.56137 6.98791 5.7181 numMergedOcc 0
67 mol 120 unq 2 iso 1 dist 8.44206 5.56137 6.98791 10.0743 9.31385 5.7181 numMergedOcc 0
68 mol 120 unq 3 iso 0 dist 7.00542 7.75617 7.84207 10.6431 8.56947 8.68088 numMergedOcc 0
69 mol 120 unq 3 iso 1 dist 7.00542 10.6431 8.56947 7.75617 7.84207 8.68088 numMergedOcc 0
70 mol 120 unq 4 iso 0 dist 9.78884 10.2233 9.31385 7.75617 6.98791 5.7181 numMergedOcc 0
71 mol 120 unq 4 iso 1 dist 9.78884 7.75617 6.98791 10.2233 9.31385 5.7181 numMergedOcc 0
72 mol 123 unq 0 iso 0 dist 9.72421 3.50983 8.78115 11.8396 8.03692 8.77423 numMergedOcc 0
73 mol 123 unq 0 iso 1 dist 9.72421 11.8396 8.03692 3.50983 8.78115 8.77423 numMergedOcc 0
74 mol 123 unq 1 iso 0 dist 8.35926 5.85997 8.78115 3.61945 8.03692 8.77423 numMergedOcc 0
75 mol 123 unq 1 iso 1 dist 8.35926 3.61945 8.03692 5.85997 8.78115 8.77423 numMergedOcc 0
76 mol 147 unq 0 iso 0 dist 5.39386 3.75216 3.82583 6.64419 8.25768 4.68125 numMergedOcc 0
77 mol 147 unq 0 iso 1 dist 5.39386 6.64419 8.25768 3.75216 3.82583 4.68125 numMergedOcc 0
78 mol 147 unq 1 iso 0 dist 5.79819 3.75216 5.19116 6.64419 8.71702 4.68125 numMergedOcc 0
79 mol 147 unq 1 iso 1 dist 5.79819 6.64419 8.71702 3.75216 5.19116 4.68125 numMergedOcc 0
80 mol 194 unq 0 iso 0 dist 4.42095 3.83542 5.18325 4.02402 4.68722 5.61057 numMergedOcc 0
81 mol 194 unq 0 iso 1 dist 4.42095 4.02402 4.68722 3.83542 5.18325 5.61057 numMergedOcc 0
82 mol 194 unq 1 iso 0 dist 4.63898 8.31549 4.68722 4.98625 5.18325 5.61057 numMergedOcc 0
83 mol 194 unq 1 iso 1 dist 4.63898 4.98625 5.18325 8.31549 4.68722 5.61057 numMergedOcc 0
84 mol 194 unq 2 iso 0 dist 9.53641 7.40457 4.68722 8.48051 5.18325 5.61057 numMergedOcc 0
85 mol 194 unq 2 iso 1 dist 9.53641 8.48051 5.18325 7.40457 4.68722 5.61057 numMergedOcc 0
86 mol 204 unq 0 iso 0 dist 7.15344 6.82158 8.32259 11.8793 8.54737 8.59834 numMergedOcc 0
87 mol 204 unq 0 iso 1 dist 7.15344 11.8793 8.54737 6.82158 8.32259 8.59834 numMergedOcc 0
88 mol 204 unq 1 iso 0 dist 9.98617 6.82158 9.93489 11.8793 7.64057 8.59834 numMergedOcc 0
89 mol 204 unq 1 iso 1 dist 9.98617 11.8793 7.64057 6.82158 9.93489 8.59834 numMergedOcc 0
90 mol 204 unq 2 iso 0 dist 8.09863 6.29741 8.54737 3.88406 7.64057 2.95898 numMergedOcc 0
91 mol 204 unq 2 iso 1 dist 8.09863 3.88406 7.64057 6.29741 8.54737 2.95898 numMergedOcc 0
92 mol 260 unq 0 iso 0 dist 9.11501 9.99682 7.04263 7.52009 6.48099 8.76827 numMergedOcc 0
93 mol 260 unq 0 iso 1 dist 9.11501 7.52009 6.48099 9.99682 7.04263 8.76827 numMergedOcc 0
94 mol 266 unq 0 iso 0 dist 5.28746 9.23405 6.96692 11.313 8.25286 5.76129 numMergedOcc 0
95 mol 266 unq 0 iso 1 dist 5.28746 11.313 8.25286 9.23405 6.96692 5.76129 numMergedOcc 0
96 mol 266 unq 1 iso 0 dist 5.28746 9.23405 6.96692 13.005 9.9965 8.75066 numMergedOcc 0
97 mol 266 unq 1 iso 1 dist 5.28746 13.005 9.9965 9.23405 6.96692 8.75066 numMergedOcc 0
98 mol 266 unq 1 iso 0 dist 5.28746 11.313 8.25286 13.005 9.9965 3.00605 numMergedOcc 0
99 mol 266 unq 1 iso 1 dist 5.28746 13.005 9.9965 11.313 8.25286 3.00605 numMergedOcc 0
100 mol 266 unq 2 iso 0 dist 7.43884 11.4637 7.80711 12.3524 9.9965 11.938 numMergedOcc 0
101 mol 266 unq 2 iso 1 dist 7.43884 12.3524 9.9965 11.4637 7.80711 11.938 numMergedOcc 0
102 mol 281 unq 0 iso 0 dist 9.05453 16.2801 7.90368 9.81081 6.69267 12.7734 numMergedOcc 0
103 mol 281 unq 0 iso 1 dist 9.05453 9.81081 6.69267 16.2801 7.90368 12.7734 numMergedOcc 0
