0 mol 34 unq 0 iso 0 dist 8.0991 9.95093 4.74094 6.35031 6.38866 10.7075 9.92713 11.9917 9.48125 14.6218 numMergedOcc 0
1 mol 34 unq 0 iso 1 dist 9.95093 8.0991 4.74094 9.92713 9.48125 11.9917 6.35031 10.7075 6.38866 14.6218 numMergedOcc 0
2 mol 48 unq 0 iso 0 dist 5.7836 7.32996 8.83572 6.17529 5.54472 12.558 13.357 14.7552 8.0812 17.7567 numMergedOcc 0
3 mol 48 unq 0 iso 1 dist 7.32996 5.7836 8.83572 13.357 8.0812 14.7552 6.17529 12.558 5.54472 17.7567 numMergedOcc 0
4 mol 48 unq 1 iso 0 dist 5.7836 7.32996 8.83572 9.78584 8.62369 15.9863 13.357 14.7552 8.0812 20.2503 numMergedOcc 0
5 mol 48 unq 1 iso 1 dist 7.32996 5.7836 8.83572 13.357 8.0812 14.7552 9.78584 15.9863 8.62369 20.2503 numMergedOcc 0
6 mol 48 unq 2 iso 0 dist 5.7836 7.32996 8.83572 11.505 6.5241 13.5272 13.357 14.7552 8.0812 16.9041 numMergedOcc 0
7 mol 48 unq 2 iso 1 dist 7.32996 5.7836 8.83572 13.357 8.0812 14.7552 11.505 13.5272 6.5241 16.9041 numMergedOcc 0
8 mol 48 unq 3 iso 0 dist 6.28603 7.11491 8.66712 3.50984 5.54472 6.5241 11.6319 14.8981 8.22812 10.1674 numMergedOcc 0
9 mol 48 unq 3 iso 1 dist 7.11491 6.28603 8.66712 11.6319 8.22812 14.8981 3.50984 6.5241 5.54472 10.1674 numMergedOcc 0
10 mol 48 unq 4 iso 0 dist 6.28603 7.11491 8.66712 3.50984 5.54472 6.5241 5.39812 9.83205 4.22002 5.61785 numMergedOcc 0
11 mol 48 unq 4 iso 1 dist 7.11491 6.28603 8.66712 5.39812 4.22002 9.83205 3.50984 6.5241 5.54472 5.61785 numMergedOcc 0
12 mol 48 unq 5 iso 0 dist 6.28603 7.11491 8.66712 3.50984 5.54472 6.5241 8.55482 12.8664 5.77855 8.43495 numMergedOcc 0
13 mol 48 unq 5 iso 1 dist 7.11491 6.28603 8.66712 8.55482 5.77855 12.8664 3.50984 6.5241 5.54472 8.43495 numMergedOcc 0
14 mol 48 unq 6 iso 0 dist 6.28603 7.11491 8.66712 3.50984 5.54472 6.5241 3.59761 9.84914 8.10774 6.20957 numMergedOcc 0
15 mol 48 unq 6 iso 1 dist 7.11491 6.28603 8.66712 3.59761 8.10774 9.84914 3.50984 6.5241 5.54472 6.20957 numMergedOcc 0
16 mol 48 unq 7 iso 0 dist 8.80303 7.11491 9.07711 3.50984 8.62369 6.5241 11.6319 16.5858 8.22812 10.1674 numMergedOcc 0
17 mol 48 unq 7 iso 1 dist 7.11491 8.80303 9.07711 11.6319 8.22812 16.5858 3.50984 6.5241 8.62369 10.1674 numMergedOcc 0
18 mol 48 unq 8 iso 0 dist 8.80303 7.11491 9.07711 3.50984 8.62369 6.5241 5.39812 11.444 4.22002 5.61785 numMergedOcc 0
19 mol 48 unq 8 iso 1 dist 7.11491 8.80303 9.07711 5.39812 4.22002 11.444 3.50984 6.5241 8.62369 5.61785 numMergedOcc 0
20 mol 48 unq 9 iso 0 dist 8.80303 7.11491 9.07711 3.50984 8.62369 6.5241 8.55482 14.2734 5.77855 8.43495 numMergedOcc 0
21 mol 48 unq 9 iso 1 dist 7.11491 8.80303 9.07711 8.55482 5.77855 14.2734 3.50984 6.5241 8.62369 8.43495 numMergedOcc 0
22 mol 48 unq 10 iso 0 dist 8.80303 7.11491 9.07711 3.50984 8.62369 6.5241 3.59761 11.9942 8.10774 6.20957 numMergedOcc 0
23 mol 48 unq 10 iso 1 dist 7.11491 8.80303 9.07711 3.59761 8.10774 11.9942 3.50984 6.5241 8.62369 6.20957 numMergedOcc 0
24 mol 48 unq 11 iso 0 dist 5.82264 7.20729 8.79085 6.30002 5.37439 12.4894 10.8889 12.867 8.65524 14.6712 numMergedOcc 0
25 mol 48 unq 11 iso 1 dist 7.20729 5.82264 8.79085 10.8889 8.65524 12.867 6.30002 12.4894 5.37439 14.6712 numMergedOcc 0
26 mol 48 unq 12 iso 0 dist 5.82264 7.20729 8.79085 6.30002 5.37439 12.4894 13.697 14.8527 8.22812 18.1541 numMergedOcc 0
27 mol 48 unq 12 iso 1 dist 7.20729 5.82264 8.79085 13.697 8.22812 14.8527 6.30002 12.4894 5.37439 18.1541 numMergedOcc 0
28 mol 48 unq 13 iso 0 dist 5.82264 7.20729 8.79085 9.72383 8.3714 15.8159 10.8889 12.867 8.65524 16.656 numMergedOcc 0
29 mol 48 unq 13 iso 1 dist 7.20729 5.82264 8.79085 10.8889 8.65524 12.867 9.72383 15.8159 8.3714 16.656 numMergedOcc 0
30 mol 48 unq 14 iso 0 dist 5.82264 7.20729 8.79085 9.72383 8.3714 15.8159 13.697 14.8527 8.22812 20.6378 numMergedOcc 0
31 mol 48 unq 14 iso 1 dist 7.20729 5.82264 8.79085 13.697 8.22812 14.8527 9.72383 15.8159 8.3714 20.6378 numMergedOcc 0
32 mol 48 unq 15 iso 0 dist 5.82264 7.20729 8.79085 11.5388 6.36817 13.401 10.8889 12.867 8.65524 14.8818 numMergedOcc 0
33 mol 48 unq 15 iso 1 dist 7.20729 5.82264 8.79085 10.8889 8.65524 12.867 11.5388 13.401 6.36817 14.8818 numMergedOcc 0
34 mol 48 unq 16 iso 0 dist 5.82264 7.20729 8.79085 11.5388 6.36817 13.401 13.697 14.8527 8.22812 16.9041 numMergedOcc 0
35 mol 48 unq 16 iso 1 dist 7.20729 5.82264 8.79085 13.697 8.22812 14.8527 11.5388 13.401 6.36817 16.9041 numMergedOcc 0
36 mol 48 unq 17 iso 0 dist 5.73454 7.1829 8.61401 3.65036 5.37439 6.36817 3.60121 9.29472 8.14245 6.29252 numMergedOcc 0
37 mol 48 unq 17 iso 1 dist 7.1829 5.73454 8.61401 3.60121 8.14245 9.29472 3.65036 6.36817 5.37439 6.29252 numMergedOcc 0
38 mol 48 unq 18 iso 0 dist 5.73454 7.1829 8.61401 3.65036 5.37439 6.36817 11.611 14.7286 8.0812 9.94041 numMergedOcc 0
39 mol 48 unq 18 iso 1 dist 7.1829 5.73454 8.61401 11.611 8.0812 14.7286 3.65036 6.36817 5.37439 9.94041 numMergedOcc 0
40 mol 48 unq 19 iso 0 dist 5.73454 7.1829 8.61401 3.65036 5.37439 6.36817 5.37655 9.47823 4.17933 5.553 numMergedOcc 0
41 mol 48 unq 19 iso 1 dist 7.1829 5.73454 8.61401 5.37655 4.17933 9.47823 3.65036 6.36817 5.37439 5.553 numMergedOcc 0
42 mol 48 unq 20 iso 0 dist 5.73454 7.1829 8.61401 3.65036 5.37439 6.36817 8.48119 12.439 5.54893 8.14415 numMergedOcc 0
43 mol 48 unq 20 iso 1 dist 7.1829 5.73454 8.61401 8.48119 5.54893 12.439 3.65036 6.36817 5.37439 8.14415 numMergedOcc 0
44 mol 48 unq 21 iso 0 dist 8.2012 7.1829 9.16142 3.65036 8.3714 6.36817 3.60121 11.3622 8.14245 6.29252 numMergedOcc 0
45 mol 48 unq 21 iso 1 dist 7.1829 8.2012 9.16142 3.60121 8.14245 11.3622 3.65036 6.36817 8.3714 6.29252 numMergedOcc 0
46 mol 48 unq 22 iso 0 dist 8.2012 7.1829 9.16142 3.65036 8.3714 6.36817 11.611 16.5312 8.0812 9.94041 numMergedOcc 0
47 mol 48 unq 22 iso 1 dist 7.1829 8.2012 9.16142 11.611 8.0812 16.5312 3.65036 6.36817 8.3714 9.94041 numMergedOcc 0
48 mol 48 unq 23 iso 0 dist 8.2012 7.1829 9.16142 3.65036 8.3714 6.36817 5.37655 11.095 4.17933 5.553 numMergedOcc 0
49 mol 48 unq 23 iso 1 dist 7.1829 8.2012 9.16142 5.37655 4.17933 11.095 3.65036 6.36817 8.3714 5.553 numMergedOcc 0
50 mol 48 unq 24 iso 0 dist 8.2012 7.1829 9.16142 3.65036 8.3714 6.36817 8.48119 13.9254 5.54893 8.14415 numMergedOcc 0
51 mol 48 unq 24 iso 1 dist 7.1829 8.2012 9.16142 8.48119 5.54893 13.9254 3.65036 6.36817 8.3714 8.14415 numMergedOcc 0
52 mol 48 unq 25 iso 0 dist 8.56365 7.47783 9.94041 11.2833 5.37439 14.7286 6.34854 6.36817 8.0812 8.61401 numMergedOcc 0
53 mol 48 unq 25 iso 1 dist 7.47783 8.56365 9.94041 6.34854 8.0812 6.36817 11.2833 14.7286 5.37439 8.61401 numMergedOcc 0
54 mol 48 unq 26 iso 0 dist 8.56365 7.47783 9.94041 12.3471 8.3714 16.5312 6.34854 6.36817 8.0812 9.16142 numMergedOcc 0
55 mol 48 unq 26 iso 1 dist 7.47783 8.56365 9.94041 6.34854 8.0812 6.36817 12.3471 16.5312 8.3714 9.16142 numMergedOcc 0
56 mol 48 unq 27 iso 0 dist 8.56365 8.74151 5.553 11.2833 5.37439 9.47823 6.34854 6.36817 4.17933 8.61401 numMergedOcc 0
57 mol 48 unq 27 iso 1 dist 8.74151 8.56365 5.553 6.34854 4.17933 6.36817 11.2833 9.47823 5.37439 8.61401 numMergedOcc 0
58 mol 48 unq 28 iso 0 dist 8.56365 8.74151 5.553 12.3471 8.3714 11.095 6.34854 6.36817 4.17933 9.16142 numMergedOcc 0
59 mol 48 unq 28 iso 1 dist 8.74151 8.56365 5.553 6.34854 4.17933 6.36817 12.3471 11.095 8.3714 9.16142 numMergedOcc 0
60 mol 48 unq 29 iso 0 dist 8.56365 8.69662 8.14415 11.2833 5.37439 12.439 6.34854 6.36817 5.54893 8.61401 numMergedOcc 0
61 mol 48 unq 29 iso 1 dist 8.69662 8.56365 8.14415 6.34854 5.54893 6.36817 11.2833 12.439 5.37439 8.61401 numMergedOcc 0
62 mol 48 unq 30 iso 0 dist 8.56365 8.69662 8.14415 12.3471 8.3714 13.9254 6.34854 6.36817 5.54893 9.16142 numMergedOcc 0
63 mol 48 unq 30 iso 1 dist 8.69662 8.56365 8.14415 6.34854 5.54893 6.36817 12.3471 13.9254 8.3714 9.16142 numMergedOcc 0
64 mol 79 unq 0 iso 0 dist 7.56495 7.63923 5.30569 6.29733 4.15789 4.808 5.41884 9.56766 6.20144 7.13643 numMergedOcc 0
65 mol 79 unq 0 iso 1 dist 7.63923 7.56495 5.30569 5.41884 6.20144 9.56766 6.29733 4.808 4.15789 7.13643 numMergedOcc 0
66 mol 79 unq 1 iso 0 dist 7.38548 6.72546 7.13643 5.79629 6.20144 4.808 5.25584 9.56766 4.15789 5.30569 numMergedOcc 0
67 mol 79 unq 1 iso 1 dist 6.72546 7.38548 7.13643 5.25584 4.15789 9.56766 5.79629 4.808 6.20144 5.30569 numMergedOcc 0
68 mol 85 unq 0 iso 0 dist 9.13593 8.25144 2.58673 13.6534 6.67137 7.04244 9.66391 9.52926 7.07839 10.1082 numMergedOcc 0
69 mol 85 unq 0 iso 1 dist 8.25144 9.13593 2.58673 9.66391 7.07839 9.52926 13.6534 7.04244 6.67137 10.1082 numMergedOcc 0
70 mol 85 unq 1 iso 0 dist 9.13593 8.25144 2.58673 13.6534 6.67137 7.04244 3.93938 9.78707 9.63449 15.509 numMergedOcc 0
71 mol 85 unq 1 iso 1 dist 8.25144 9.13593 2.58673 3.93938 9.63449 9.78707 13.6534 7.04244 6.67137 15.509 numMergedOcc 0
72 mol 85 unq 2 iso 0 dist 9.13593 8.25144 2.58673 13.6534 6.67137 7.04244 15.6454 10.9264 9.09711 10.1757 numMergedOcc 0
73 mol 85 unq 2 iso 1 dist 8.25144 9.13593 2.58673 15.6454 9.09711 10.9264 13.6534 7.04244 6.67137 10.1757 numMergedOcc 0
74 mol 85 unq 3 iso 0 dist 9.13593 8.25144 2.58673 13.6534 6.67137 7.04244 11.6517 10.4386 7.91193 11.3346 numMergedOcc 0
75 mol 85 unq 3 iso 1 dist 8.25144 9.13593 2.58673 11.6517 7.91193 10.4386 13.6534 7.04244 6.67137 11.3346 numMergedOcc 0
76 mol 85 unq 4 iso 0 dist 9.13593 8.25144 2.58673 3.93938 9.78707 9.63449 13.6534 6.67137 7.04244 15.509 numMergedOcc 0
77 mol 85 unq 4 iso 1 dist 8.25144 9.13593 2.58673 13.6534 7.04244 6.67137 3.93938 9.63449 9.78707 15.509 numMergedOcc 0
78 mol 85 unq 5 iso 0 dist 9.13593 8.25144 2.58673 3.93938 9.78707 9.63449 9.66391 9.52926 7.07839 12.8332 numMergedOcc 0
79 mol 85 unq 5 iso 1 dist 8.25144 9.13593 2.58673 9.66391 7.07839 9.52926 3.93938 9.63449 9.78707 12.8332 numMergedOcc 0
80 mol 85 unq 6 iso 0 dist 9.13593 8.25144 2.58673 3.93938 9.78707 9.63449 15.6454 10.9264 9.09711 17.7038 numMergedOcc 0
81 mol 85 unq 6 iso 1 dist 8.25144 9.13593 2.58673 15.6454 9.09711 10.9264 3.93938 9.63449 9.78707 17.7038 numMergedOcc 0
82 mol 85 unq 7 iso 0 dist 9.13593 8.25144 2.58673 3.93938 9.78707 9.63449 11.6517 10.4386 7.91193 14.2704 numMergedOcc 0
83 mol 85 unq 7 iso 1 dist 8.25144 9.13593 2.58673 11.6517 7.91193 10.4386 3.93938 9.63449 9.78707 14.2704 numMergedOcc 0
84 mol 113 unq 0 iso 0 dist 5.35711 6.23759 7.41778 3.52111 7.02358 9.75234 8.17309 11.772 5.31126 11.0417 numMergedOcc 0
85 mol 113 unq 0 iso 1 dist 6.23759 5.35711 7.41778 8.17309 5.31126 11.772 3.52111 9.75234 7.02358 11.0417 numMergedOcc 0
86 mol 113 unq 1 iso 0 dist 5.35711 6.23759 7.41778 3.52111 7.02358 9.75234 9.30967 13.2932 7.16619 11.77 numMergedOcc 0
87 mol 113 unq 1 iso 1 dist 6.23759 5.35711 7.41778 9.30967 7.16619 13.2932 3.52111 9.75234 7.02358 11.77 numMergedOcc 0
88 mol 123 unq 0 iso 0 dist 9.42762 7.30244 8.77423 4.10526 8.78115 8.03692 7.88813 13.5017 5.56127 10.2185 numMergedOcc 0
89 mol 123 unq 0 iso 1 dist 7.30244 9.42762 8.77423 7.88813 5.56127 13.5017 4.10526 8.03692 8.78115 10.2185 numMergedOcc 0
90 mol 123 unq 1 iso 0 dist 9.42762 7.30244 8.77423 4.10526 8.78115 8.03692 12.6384 12.1434 5.36214 13.0033 numMergedOcc 0
91 mol 123 unq 1 iso 1 dist 7.30244 9.42762 8.77423 12.6384 5.36214 12.1434 4.10526 8.03692 8.78115 13.0033 numMergedOcc 0
92 mol 169 unq 0 iso 0 dist 5.41121 6.35799 7.75905 3.83687 6.96715 10.1862 7.83748 11.645 5.10589 11.1055 numMergedOcc 0
93 mol 169 unq 0 iso 1 dist 6.35799 5.41121 7.75905 7.83748 5.10589 11.645 3.83687 10.1862 6.96715 11.1055 numMergedOcc 0
94 mol 214 unq 0 iso 0 dist 5.05626 8.41013 10.5332 6.28944 8.66082 7.96338 7.23583 10.7359 7.42759 2.86233 numMergedOcc 0
95 mol 214 unq 0 iso 1 dist 8.41013 5.05626 10.5332 7.23583 7.42759 10.7359 6.28944 7.96338 8.66082 2.86233 numMergedOcc 0
96 mol 260 unq 0 iso 0 dist 6.49413 6.12343 5.97214 7.28821 8.62655 11.9844 3.60349 9.66527 7.04263 9.93488 numMergedOcc 0
97 mol 260 unq 0 iso 1 dist 6.12343 6.49413 5.97214 3.60349 7.04263 9.66527 7.28821 11.9844 8.62655 9.93488 numMergedOcc 0
98 mol 260 unq 1 iso 0 dist 6.49413 4.52405 8.11213 7.28821 8.62655 9.01781 3.60349 9.66527 6.48099 9.93488 numMergedOcc 0
99 mol 260 unq 1 iso 1 dist 4.52405 6.49413 8.11213 3.60349 6.48099 9.66527 7.28821 9.01781 8.62655 9.93488 numMergedOcc 0
100 mol 281 unq 0 iso 0 dist 6.18742 6.8089 3.77058 3.78169 7.90368 9.46544 10.3992 8.70938 5.33372 13.7902 numMergedOcc 0
101 mol 281 unq 0 iso 1 dist 6.8089 6.18742 3.77058 10.3992 5.33372 8.70938 3.78169 9.46544 7.90368 13.7902 numMergedOcc 0
102 mol 281 unq 1 iso 0 dist 6.18742 6.8089 3.77058 3.78169 7.90368 9.46544 11.7772 6.69267 6.56886 12.7734 numMergedOcc 0
103 mol 281 unq 1 iso 1 dist 6.8089 6.18742 3.77058 11.7772 6.56886 6.69267 3.78169 9.46544 7.90368 12.7734 numMergedOcc 0
104 mol 281 unq 2 iso 0 dist 6.18742 6.8089 3.77058 11.7772 6.69267 6.56886 10.3992 8.70938 5.33372 10.2487 numMergedOcc 0
105 mol 281 unq 2 iso 1 dist 6.8089 6.18742 3.77058 10.3992 5.33372 8.70938 11.7772 6.56886 6.69267 10.2487 numMergedOcc 0
