0 mol 48 unq 0 iso 0 dist 7.15542 8.89047 6.87266 3.63758 8.65524 8.96151 6.88863 8.22812 4.22002 5.62671 numMergedOcc 0
1 mol 48 unq 0 iso 1 dist 8.89047 7.15542 6.87266 6.88863 4.22002 8.22812 3.63758 8.96151 8.65524 5.62671 numMergedOcc 0
2 mol 48 unq 1 iso 0 dist 7.15542 8.89047 6.87266 6.88863 8.22812 4.22002 3.63758 8.65524 8.96151 5.62671 numMergedOcc 0
3 mol 48 unq 1 iso 1 dist 8.89047 7.15542 6.87266 3.63758 8.96151 8.65524 6.88863 4.22002 8.22812 5.62671 numMergedOcc 0
4 mol 48 unq 2 iso 0 dist 7.15542 8.89003 4.62605 3.63758 8.65524 9.02535 6.88863 8.22812 5.77855 5.62671 numMergedOcc 0
5 mol 48 unq 2 iso 1 dist 8.89003 7.15542 4.62605 6.88863 5.77855 8.22812 3.63758 9.02535 8.65524 5.62671 numMergedOcc 0
6 mol 48 unq 3 iso 0 dist 7.15542 8.89003 4.62605 6.88863 8.22812 5.77855 3.63758 8.65524 9.02535 5.62671 numMergedOcc 0
7 mol 48 unq 3 iso 1 dist 8.89003 7.15542 4.62605 3.63758 9.02535 8.65524 6.88863 5.77855 8.22812 5.62671 numMergedOcc 0
8 mol 48 unq 1 iso 0 dist 8.89047 8.89003 3.23184 3.63758 8.96151 9.02535 6.88863 4.22002 5.77855 5.62671 numMergedOcc 0
9 mol 48 unq 1 iso 1 dist 8.89003 8.89047 3.23184 6.88863 5.77855 4.22002 3.63758 9.02535 8.96151 5.62671 numMergedOcc 0
10 mol 48 unq 2 iso 0 dist 8.89047 8.89003 3.23184 6.88863 4.22002 5.77855 3.63758 8.96151 9.02535 5.62671 numMergedOcc 0
11 mol 48 unq 2 iso 1 dist 8.89003 8.89047 3.23184 3.63758 9.02535 8.96151 6.88863 5.77855 4.22002 5.62671 numMergedOcc 0
12 mol 78 unq 0 iso 0 dist 9.85512 8.97888 3.46822 3.46486 8.42738 8.79979 9.6123 11.407 8.61143 11.9667 numMergedOcc 0
13 mol 78 unq 0 iso 1 dist 8.97888 9.85512 3.46822 9.6123 8.61143 11.407 3.46486 8.79979 8.42738 11.9667 numMergedOcc 0
14 mol 79 unq 0 iso 0 dist 5.25027 4.37025 5.30569 3.83059 4.15789 4.808 8.95695 9.56766 6.20144 7.13643 numMergedOcc 0
15 mol 79 unq 0 iso 1 dist 4.37025 5.25027 5.30569 8.95695 6.20144 9.56766 3.83059 4.808 4.15789 7.13643 numMergedOcc 0
16 mol 85 unq 0 iso 0 dist 7.69926 5.85237 2.58673 6.35602 6.67137 7.04244 7.33192 10.9264 9.09711 10.1757 numMergedOcc 0
17 mol 85 unq 0 iso 1 dist 5.85237 7.69926 2.58673 7.33192 9.09711 10.9264 6.35602 7.04244 6.67137 10.1757 numMergedOcc 0
18 mol 85 unq 1 iso 0 dist 7.69926 5.85237 2.58673 6.35602 6.67137 7.04244 5.78841 10.4386 7.91193 11.3346 numMergedOcc 0
19 mol 85 unq 1 iso 1 dist 5.85237 7.69926 2.58673 5.78841 7.91193 10.4386 6.35602 7.04244 6.67137 11.3346 numMergedOcc 0
20 mol 85 unq 2 iso 0 dist 7.69926 5.85237 2.58673 6.35602 6.67137 7.04244 3.88489 9.52926 7.07839 10.1082 numMergedOcc 0
21 mol 85 unq 2 iso 1 dist 5.85237 7.69926 2.58673 3.88489 7.07839 9.52926 6.35602 7.04244 6.67137 10.1082 numMergedOcc 0
22 mol 85 unq 3 iso 0 dist 7.69926 5.85237 2.58673 6.35602 6.67137 7.04244 13.5979 9.78707 9.63449 15.509 numMergedOcc 0
23 mol 85 unq 3 iso 1 dist 5.85237 7.69926 2.58673 13.5979 9.63449 9.78707 6.35602 7.04244 6.67137 15.509 numMergedOcc 0
24 mol 85 unq 4 iso 0 dist 7.69926 5.85237 2.58673 13.5979 9.78707 9.63449 7.33192 10.9264 9.09711 17.7038 numMergedOcc 0
25 mol 85 unq 4 iso 1 dist 5.85237 7.69926 2.58673 7.33192 9.09711 10.9264 13.5979 9.63449 9.78707 17.7038 numMergedOcc 0
26 mol 85 unq 5 iso 0 dist 7.69926 5.85237 2.58673 13.5979 9.78707 9.63449 5.78841 10.4386 7.91193 14.2704 numMergedOcc 0
27 mol 85 unq 5 iso 1 dist 5.85237 7.69926 2.58673 5.78841 7.91193 10.4386 13.5979 9.63449 9.78707 14.2704 numMergedOcc 0
28 mol 85 unq 6 iso 0 dist 7.69926 5.85237 2.58673 13.5979 9.78707 9.63449 6.35602 6.67137 7.04244 15.509 numMergedOcc 0
29 mol 85 unq 6 iso 1 dist 5.85237 7.69926 2.58673 6.35602 7.04244 6.67137 13.5979 9.63449 9.78707 15.509 numMergedOcc 0
30 mol 85 unq 7 iso 0 dist 7.69926 5.85237 2.58673 13.5979 9.78707 9.63449 3.88489 9.52926 7.07839 12.8332 numMergedOcc 0
31 mol 85 unq 7 iso 1 dist 5.85237 7.69926 2.58673 3.88489 7.07839 9.52926 13.5979 9.63449 9.78707 12.8332 numMergedOcc 0
32 mol 111 unq 0 iso 0 dist 9.06601 5.98809 8.72808 8.26306 9.74162 12.5922 6.34994 4.91212 9.34782 6.13173 numMergedOcc 0
33 mol 111 unq 0 iso 1 dist 5.98809 9.06601 8.72808 6.34994 9.34782 4.91212 8.26306 12.5922 9.74162 6.13173 numMergedOcc 0
34 mol 113 unq 0 iso 0 dist 7.02367 9.30832 10.8127 13.0914 7.02358 13.6813 10.2689 13.815 9.14336 15.7392 numMergedOcc 0
35 mol 113 unq 0 iso 1 dist 9.30832 7.02367 10.8127 10.2689 9.14336 13.815 13.0914 13.6813 7.02358 15.7392 numMergedOcc 0
36 mol 115 unq 0 iso 0 dist 4.76974 8.0336 3.66281 3.98154 5.86379 8.64686 6.61688 6.21029 8.16325 3.19822 numMergedOcc 0
37 mol 115 unq 0 iso 1 dist 8.0336 4.76974 3.66281 6.61688 8.16325 6.21029 3.98154 8.64686 5.86379 3.19822 numMergedOcc 0
38 mol 115 unq 1 iso 0 dist 4.76974 8.0336 3.66281 6.61688 6.21029 8.16325 3.98154 5.86379 8.64686 3.19822 numMergedOcc 0
39 mol 115 unq 1 iso 1 dist 8.0336 4.76974 3.66281 3.98154 8.64686 5.86379 6.61688 8.16325 6.21029 3.19822 numMergedOcc 0
40 mol 115 unq 1 iso 0 dist 5.93278 6.19918 3.19822 4.18693 5.86379 6.21029 7.41059 8.64686 8.16325 3.66281 numMergedOcc 0
41 mol 115 unq 1 iso 1 dist 6.19918 5.93278 3.19822 7.41059 8.16325 8.64686 4.18693 6.21029 5.86379 3.66281 numMergedOcc 0
42 mol 115 unq 2 iso 0 dist 5.93278 6.19918 3.19822 7.41059 8.64686 8.16325 4.18693 5.86379 6.21029 3.66281 numMergedOcc 0
43 mol 115 unq 2 iso 1 dist 6.19918 5.93278 3.19822 4.18693 6.21029 5.86379 7.41059 8.16325 8.64686 3.66281 numMergedOcc 0
44 mol 120 unq 0 iso 0 dist 7.53694 8.38358 5.26524 3.824 7.84207 6.98791 9.4846 11.8836 9.31385 5.7181 numMergedOcc 0
45 mol 120 unq 0 iso 1 dist 8.38358 7.53694 5.26524 9.4846 9.31385 11.8836 3.824 6.98791 7.84207 5.7181 numMergedOcc 0
46 mol 120 unq 1 iso 0 dist 7.53694 8.38358 5.26524 4.96885 8.56947 11.3644 9.4846 11.8836 9.31385 14.3757 numMergedOcc 0
47 mol 120 unq 1 iso 1 dist 8.38358 7.53694 5.26524 9.4846 9.31385 11.8836 4.96885 11.3644 8.56947 14.3757 numMergedOcc 0
48 mol 120 unq 2 iso 0 dist 7.53694 8.38358 5.26524 4.96885 8.56947 11.3644 3.824 7.84207 6.98791 8.68088 numMergedOcc 0
49 mol 120 unq 2 iso 1 dist 8.38358 7.53694 5.26524 3.824 6.98791 7.84207 4.96885 11.3644 8.56947 8.68088 numMergedOcc 0
50 mol 120 unq 3 iso 0 dist 6.42623 8.95899 8.68088 3.35803 6.98791 11.3644 5.61274 7.84207 8.56947 5.26524 numMergedOcc 0
51 mol 120 unq 3 iso 1 dist 8.95899 6.42623 8.68088 5.61274 8.56947 7.84207 3.35803 11.3644 6.98791 5.26524 numMergedOcc 0
52 mol 213 unq 0 iso 0 dist 9.09354 4.66576 11.4531 3.62097 7.93317 8.24178 7.49785 14.9013 9.71831 7.92548 numMergedOcc 0
53 mol 213 unq 0 iso 1 dist 4.66576 9.09354 11.4531 7.49785 9.71831 14.9013 3.62097 8.24178 7.93317 7.92548 numMergedOcc 0
54 mol 277 unq 0 iso 0 dist 5.69112 7.2091 3.75238 11.8607 7.98956 11.2004 5.09884 6.79748 6.53598 13.9697 numMergedOcc 0
55 mol 277 unq 0 iso 1 dist 7.2091 5.69112 3.75238 5.09884 6.53598 6.79748 11.8607 11.2004 7.98956 13.9697 numMergedOcc 0
56 mol 277 unq 1 iso 0 dist 5.69112 7.2091 3.75238 10.9137 5.86185 8.41856 5.09884 6.79748 6.53598 12.1514 numMergedOcc 0
57 mol 277 unq 1 iso 1 dist 7.2091 5.69112 3.75238 5.09884 6.53598 6.79748 10.9137 8.41856 5.86185 12.1514 numMergedOcc 0
58 mol 281 unq 0 iso 0 dist 5.50053 7.33334 3.77058 12.8596 7.90368 9.46544 11.0049 8.70938 5.33372 13.7902 numMergedOcc 0
59 mol 281 unq 0 iso 1 dist 7.33334 5.50053 3.77058 11.0049 5.33372 8.70938 12.8596 9.46544 7.90368 13.7902 numMergedOcc 0
60 mol 281 unq 1 iso 0 dist 5.50053 7.33334 3.77058 12.8596 7.90368 9.46544 5.19196 6.69267 6.56886 12.7734 numMergedOcc 0
61 mol 281 unq 1 iso 1 dist 7.33334 5.50053 3.77058 5.19196 6.56886 6.69267 12.8596 9.46544 7.90368 12.7734 numMergedOcc 0
62 mol 281 unq 2 iso 0 dist 5.50053 7.33334 3.77058 5.19196 6.69267 6.56886 11.0049 8.70938 5.33372 10.2487 numMergedOcc 0
63 mol 281 unq 2 iso 1 dist 7.33334 5.50053 3.77058 11.0049 5.33372 8.70938 5.19196 6.56886 6.69267 10.2487 numMergedOcc 0
