0 mol 20 unq 0 iso 0 dist 7.99756 5.28474 4.36087 4.7579 7.47395 3.21365 numMergedOcc 0
1 mol 20 unq 0 iso 1 dist 4.36087 5.28474 7.99756 3.21365 7.47395 4.7579 numMergedOcc 0
2 mol 48 unq 0 iso 0 dist 7.7927 3.59445 6.17378 4.10953 5.37439 5.46483 numMergedOcc 0
3 mol 48 unq 0 iso 1 dist 6.17378 3.59445 7.7927 5.46483 5.37439 4.10953 numMergedOcc 0
4 mol 48 unq 1 iso 0 dist 7.7927 3.59445 6.17378 5.70353 8.3714 7.86518 numMergedOcc 0
5 mol 48 unq 1 iso 1 dist 6.17378 3.59445 7.7927 7.86518 8.3714 5.70353 numMergedOcc 0
6 mol 48 unq 2 iso 0 dist 7.7927 3.59445 6.17378 11.246 6.36817 9.92075 numMergedOcc 0
7 mol 48 unq 2 iso 1 dist 6.17378 3.59445 7.7927 9.92075 6.36817 11.246 numMergedOcc 0
8 mol 78 unq 0 iso 0 dist 9.38837 10.208 9.80913 4.83106 9.07629 9.40741 numMergedOcc 0
9 mol 78 unq 0 iso 1 dist 9.80913 10.208 9.38837 9.40741 9.07629 4.83106 numMergedOcc 0
10 mol 78 unq 1 iso 0 dist 9.38837 10.208 9.80913 4.315 8.61143 9.00868 numMergedOcc 0
11 mol 78 unq 1 iso 1 dist 9.80913 10.208 9.38837 9.00868 8.61143 4.315 numMergedOcc 0
12 mol 79 unq 0 iso 0 dist 7.92114 7.11515 8.18375 4.69555 4.15789 6.49084 numMergedOcc 0
13 mol 79 unq 0 iso 1 dist 8.18375 7.11515 7.92114 6.49084 4.15789 4.69555 numMergedOcc 0
14 mol 85 unq 0 iso 0 dist 4.29937 3.78063 3.65628 3.65186 6.67137 7.00044 numMergedOcc 0
15 mol 85 unq 0 iso 1 dist 3.65628 3.78063 4.29937 7.00044 6.67137 3.65186 numMergedOcc 0
16 mol 85 unq 1 iso 0 dist 4.29937 3.78063 3.65628 12.2971 9.78707 8.64367 numMergedOcc 0
17 mol 85 unq 1 iso 1 dist 3.65628 3.78063 4.29937 8.64367 9.78707 12.2971 numMergedOcc 0
18 mol 85 unq 2 iso 0 dist 4.29937 13.0538 9.77774 3.65186 6.67137 16.1804 numMergedOcc 0
19 mol 85 unq 2 iso 1 dist 9.77774 13.0538 4.29937 16.1804 6.67137 3.65186 numMergedOcc 0
20 mol 85 unq 3 iso 0 dist 4.29937 13.0538 9.77774 12.2971 9.78707 3.21259 numMergedOcc 0
21 mol 85 unq 3 iso 1 dist 9.77774 13.0538 4.29937 3.21259 9.78707 12.2971 numMergedOcc 0
22 mol 85 unq 4 iso 0 dist 5.37869 3.78063 4.05415 10.0372 7.07839 8.78995 numMergedOcc 0
23 mol 85 unq 4 iso 1 dist 4.05415 3.78063 5.37869 8.78995 7.07839 10.0372 numMergedOcc 0
24 mol 85 unq 5 iso 0 dist 5.37869 3.78063 4.05415 3.65186 7.04244 7.00044 numMergedOcc 0
25 mol 85 unq 5 iso 1 dist 4.05415 3.78063 5.37869 7.00044 7.04244 3.65186 numMergedOcc 0
26 mol 85 unq 6 iso 0 dist 5.37869 3.78063 4.05415 11.8779 9.09711 12.4835 numMergedOcc 0
27 mol 85 unq 6 iso 1 dist 4.05415 3.78063 5.37869 12.4835 9.09711 11.8779 numMergedOcc 0
28 mol 85 unq 7 iso 0 dist 5.37869 3.78063 4.05415 11.7094 7.91193 10.7591 numMergedOcc 0
29 mol 85 unq 7 iso 1 dist 4.05415 3.78063 5.37869 10.7591 7.91193 11.7094 numMergedOcc 0
30 mol 85 unq 8 iso 0 dist 5.37869 3.78063 4.05415 12.2971 9.63449 8.64367 numMergedOcc 0
31 mol 85 unq 8 iso 1 dist 4.05415 3.78063 5.37869 8.64367 9.63449 12.2971 numMergedOcc 0
32 mol 85 unq 9 iso 0 dist 5.37869 13.0538 9.97944 10.0372 7.07839 14.2664 numMergedOcc 0
33 mol 85 unq 9 iso 1 dist 9.97944 13.0538 5.37869 14.2664 7.07839 10.0372 numMergedOcc 0
34 mol 85 unq 10 iso 0 dist 5.37869 13.0538 9.97944 3.65186 7.04244 16.1804 numMergedOcc 0
35 mol 85 unq 10 iso 1 dist 9.97944 13.0538 5.37869 16.1804 7.04244 3.65186 numMergedOcc 0
36 mol 85 unq 11 iso 0 dist 5.37869 13.0538 9.97944 11.8779 9.09711 17.9023 numMergedOcc 0
37 mol 85 unq 11 iso 1 dist 9.97944 13.0538 5.37869 17.9023 9.09711 11.8779 numMergedOcc 0
38 mol 85 unq 12 iso 0 dist 5.37869 13.0538 9.97944 11.7094 7.91193 15.1209 numMergedOcc 0
39 mol 85 unq 12 iso 1 dist 9.97944 13.0538 5.37869 15.1209 7.91193 11.7094 numMergedOcc 0
40 mol 85 unq 13 iso 0 dist 5.37869 13.0538 9.97944 12.2971 9.63449 3.21259 numMergedOcc 0
41 mol 85 unq 13 iso 1 dist 9.97944 13.0538 5.37869 3.21259 9.63449 12.2971 numMergedOcc 0
42 mol 85 unq 2 iso 0 dist 3.65628 9.79029 9.77774 7.00044 6.67137 16.1804 numMergedOcc 0
43 mol 85 unq 2 iso 1 dist 9.77774 9.79029 3.65628 16.1804 6.67137 7.00044 numMergedOcc 0
44 mol 85 unq 3 iso 0 dist 3.65628 9.79029 9.77774 8.64367 9.78707 3.21259 numMergedOcc 0
45 mol 85 unq 3 iso 1 dist 9.77774 9.79029 3.65628 3.21259 9.78707 8.64367 numMergedOcc 0
46 mol 85 unq 9 iso 0 dist 4.05415 9.79029 9.97944 8.78995 7.07839 14.2664 numMergedOcc 0
47 mol 85 unq 9 iso 1 dist 9.97944 9.79029 4.05415 14.2664 7.07839 8.78995 numMergedOcc 0
48 mol 85 unq 10 iso 0 dist 4.05415 9.79029 9.97944 7.00044 7.04244 16.1804 numMergedOcc 0
49 mol 85 unq 10 iso 1 dist 9.97944 9.79029 4.05415 16.1804 7.04244 7.00044 numMergedOcc 0
50 mol 85 unq 11 iso 0 dist 4.05415 9.79029 9.97944 12.4835 9.09711 17.9023 numMergedOcc 0
51 mol 85 unq 11 iso 1 dist 9.97944 9.79029 4.05415 17.9023 9.09711 12.4835 numMergedOcc 0
52 mol 85 unq 12 iso 0 dist 4.05415 9.79029 9.97944 10.7591 7.91193 15.1209 numMergedOcc 0
53 mol 85 unq 12 iso 1 dist 9.97944 9.79029 4.05415 15.1209 7.91193 10.7591 numMergedOcc 0
54 mol 85 unq 13 iso 0 dist 4.05415 9.79029 9.97944 8.64367 9.63449 3.21259 numMergedOcc 0
55 mol 85 unq 13 iso 1 dist 9.97944 9.79029 4.05415 3.21259 9.63449 8.64367 numMergedOcc 0
56 mol 93 unq 0 iso 0 dist 9.40687 5.21654 8.84576 13.6138 9.66837 12.3588 numMergedOcc 0
57 mol 93 unq 0 iso 1 dist 8.84576 5.21654 9.40687 12.3588 9.66837 13.6138 numMergedOcc 0
58 mol 93 unq 1 iso 0 dist 9.40687 13.3531 7.39732 13.6138 9.66837 4.98621 numMergedOcc 0
59 mol 93 unq 1 iso 1 dist 7.39732 13.3531 9.40687 4.98621 9.66837 13.6138 numMergedOcc 0
60 mol 93 unq 1 iso 0 dist 8.84576 10.7398 7.39732 12.3588 9.66837 4.98621 numMergedOcc 0
61 mol 93 unq 1 iso 1 dist 7.39732 10.7398 8.84576 4.98621 9.66837 12.3588 numMergedOcc 0
62 mol 107 unq 0 iso 0 dist 5.31375 7.4799 6.49371 9.65216 8.88124 10.4294 numMergedOcc 0
63 mol 107 unq 0 iso 1 dist 6.49371 7.4799 5.31375 10.4294 8.88124 9.65216 numMergedOcc 0
64 mol 107 unq 1 iso 0 dist 5.31375 7.4799 6.49371 8.32169 8.19484 3.40943 numMergedOcc 0
65 mol 107 unq 1 iso 1 dist 6.49371 7.4799 5.31375 3.40943 8.19484 8.32169 numMergedOcc 0
66 mol 147 unq 0 iso 0 dist 7.7464 5.10774 5.12272 5.19008 3.82583 3.7729 numMergedOcc 0
67 mol 147 unq 0 iso 1 dist 5.12272 5.10774 7.7464 3.7729 3.82583 5.19008 numMergedOcc 0
68 mol 147 unq 1 iso 0 dist 7.7464 5.10774 5.12272 5.27556 5.19116 6.34165 numMergedOcc 0
69 mol 147 unq 1 iso 1 dist 5.12272 5.10774 7.7464 6.34165 5.19116 5.27556 numMergedOcc 0
70 mol 168 unq 0 iso 0 dist 7.0961 13.6611 8.21227 6.06538 5.86767 9.99868 numMergedOcc 0
71 mol 168 unq 0 iso 1 dist 8.21227 13.6611 7.0961 9.99868 5.86767 6.06538 numMergedOcc 0
72 mol 168 unq 1 iso 0 dist 7.0961 13.6611 8.21227 10.919 5.28353 6.91388 numMergedOcc 0
73 mol 168 unq 1 iso 1 dist 8.21227 13.6611 7.0961 6.91388 5.28353 10.919 numMergedOcc 0
74 mol 168 unq 2 iso 0 dist 7.0961 12.3632 6.53038 6.06538 5.86767 10.7133 numMergedOcc 0
75 mol 168 unq 2 iso 1 dist 6.53038 12.3632 7.0961 10.7133 5.86767 6.06538 numMergedOcc 0
76 mol 168 unq 3 iso 0 dist 7.0961 12.3632 6.53038 10.919 5.28353 6.65321 numMergedOcc 0
77 mol 168 unq 3 iso 1 dist 6.53038 12.3632 7.0961 6.65321 5.28353 10.919 numMergedOcc 0
78 mol 168 unq 2 iso 0 dist 8.21227 11.4215 6.53038 9.99868 5.86767 10.7133 numMergedOcc 0
79 mol 168 unq 2 iso 1 dist 6.53038 11.4215 8.21227 10.7133 5.86767 9.99868 numMergedOcc 0
80 mol 168 unq 3 iso 0 dist 8.21227 11.4215 6.53038 6.91388 5.28353 6.65321 numMergedOcc 0
81 mol 168 unq 3 iso 1 dist 6.53038 11.4215 8.21227 6.65321 5.28353 6.91388 numMergedOcc 0
82 mol 169 unq 0 iso 0 dist 9.06172 3.71099 8.93091 13.5169 6.96715 14.673 numMergedOcc 0
83 mol 169 unq 0 iso 1 dist 8.93091 3.71099 9.06172 14.673 6.96715 13.5169 numMergedOcc 0
84 mol 194 unq 0 iso 0 dist 4.45769 6.41254 8.99961 9.23342 5.10542 11.7699 numMergedOcc 0
85 mol 194 unq 0 iso 1 dist 8.99961 6.41254 4.45769 11.7699 5.10542 9.23342 numMergedOcc 0
86 mol 194 unq 1 iso 0 dist 5.89939 6.41254 8.18853 9.23342 4.68722 11.7699 numMergedOcc 0
87 mol 194 unq 1 iso 1 dist 8.18853 6.41254 5.89939 11.7699 4.68722 9.23342 numMergedOcc 0
88 mol 194 unq 2 iso 0 dist 5.89939 6.41254 8.18853 10.3782 5.18325 13.0759 numMergedOcc 0
89 mol 194 unq 2 iso 1 dist 8.18853 6.41254 5.89939 13.0759 5.18325 10.3782 numMergedOcc 0
90 mol 214 unq 0 iso 0 dist 9.59928 5.97842 7.70062 3.14057 8.66082 7.87816 numMergedOcc 0
91 mol 214 unq 0 iso 1 dist 7.70062 5.97842 9.59928 7.87816 8.66082 3.14057 numMergedOcc 0
92 mol 214 unq 1 iso 0 dist 9.59928 5.97842 7.70062 8.88633 7.96338 3.64285 numMergedOcc 0
93 mol 214 unq 1 iso 1 dist 7.70062 5.97842 9.59928 3.64285 7.96338 8.88633 numMergedOcc 0
94 mol 254 unq 0 iso 0 dist 5.6417 3.42946 7.42831 8.8967 7.85841 9.42679 numMergedOcc 0
95 mol 254 unq 0 iso 1 dist 7.42831 3.42946 5.6417 9.42679 7.85841 8.8967 numMergedOcc 0
96 mol 254 unq 1 iso 0 dist 5.6417 3.42946 7.42831 10.929 9.20109 10.706 numMergedOcc 0
97 mol 254 unq 1 iso 1 dist 7.42831 3.42946 5.6417 10.706 9.20109 10.929 numMergedOcc 0
98 mol 260 unq 0 iso 0 dist 9.73217 17.1683 7.49606 15.6308 8.62655 7.35802 numMergedOcc 0
99 mol 260 unq 0 iso 1 dist 7.49606 17.1683 9.73217 7.35802 8.62655 15.6308 numMergedOcc 0
100 mol 260 unq 1 iso 0 dist 9.73217 16.9969 8.06377 15.6308 8.62655 10.4054 numMergedOcc 0
101 mol 260 unq 1 iso 1 dist 8.06377 16.9969 9.73217 10.4054 8.62655 15.6308 numMergedOcc 0
102 mol 260 unq 1 iso 0 dist 7.49606 5.12515 8.06377 7.35802 8.62655 10.4054 numMergedOcc 0
103 mol 260 unq 1 iso 1 dist 8.06377 5.12515 7.49606 10.4054 8.62655 7.35802 numMergedOcc 0
