0 mol 11 unq 0 iso 0 dist 7.98326 7.46578 8.00765 6.859 9.74251 6.56765 numMergedOcc 0
1 mol 11 unq 0 iso 1 dist 7.46578 7.98326 8.00765 6.859 6.56765 9.74251 numMergedOcc 0
2 mol 12 unq 0 iso 0 dist 5.76024 7.92714 5.25297 9.90835 5.21529 9.7731 numMergedOcc 0
3 mol 12 unq 0 iso 1 dist 7.92714 5.76024 5.25297 9.90835 9.7731 5.21529 numMergedOcc 0
4 mol 12 unq 1 iso 0 dist 5.76024 8.47217 6.82858 9.90835 5.21529 5.41989 numMergedOcc 0
5 mol 12 unq 1 iso 1 dist 8.47217 5.76024 6.82858 9.90835 5.41989 5.21529 numMergedOcc 0
6 mol 12 unq 1 iso 0 dist 7.92714 8.47217 11.9461 9.90835 9.7731 5.41989 numMergedOcc 0
7 mol 12 unq 1 iso 1 dist 8.47217 7.92714 11.9461 9.90835 5.41989 9.7731 numMergedOcc 0
8 mol 20 unq 0 iso 0 dist 4.74809 7.43882 9.9801 7.14069 10.5097 10.3149 numMergedOcc 0
9 mol 20 unq 0 iso 1 dist 7.43882 4.74809 9.9801 7.14069 10.3149 10.5097 numMergedOcc 0
10 mol 20 unq 1 iso 0 dist 4.74809 7.43882 9.9801 8.58641 12.7656 9.84883 numMergedOcc 0
11 mol 20 unq 1 iso 1 dist 7.43882 4.74809 9.9801 8.58641 9.84883 12.7656 numMergedOcc 0
12 mol 20 unq 2 iso 0 dist 4.74809 7.43882 9.9801 5.99466 10.2902 5.22924 numMergedOcc 0
13 mol 20 unq 2 iso 1 dist 7.43882 4.74809 9.9801 5.99466 5.22924 10.2902 numMergedOcc 0
14 mol 20 unq 3 iso 0 dist 4.74809 7.31198 5.64041 7.14069 10.5097 11.2406 numMergedOcc 0
15 mol 20 unq 3 iso 1 dist 7.31198 4.74809 5.64041 7.14069 11.2406 10.5097 numMergedOcc 0
16 mol 20 unq 4 iso 0 dist 4.74809 7.31198 5.64041 8.58641 12.7656 13.0235 numMergedOcc 0
17 mol 20 unq 4 iso 1 dist 7.31198 4.74809 5.64041 8.58641 13.0235 12.7656 numMergedOcc 0
18 mol 20 unq 5 iso 0 dist 4.74809 7.31198 5.64041 5.99466 10.2902 9.92781 numMergedOcc 0
19 mol 20 unq 5 iso 1 dist 7.31198 4.74809 5.64041 5.99466 9.92781 10.2902 numMergedOcc 0
20 mol 20 unq 6 iso 0 dist 5.86181 6.3253 9.9801 9.07213 10.2902 5.22924 numMergedOcc 0
21 mol 20 unq 6 iso 1 dist 6.3253 5.86181 9.9801 9.07213 5.22924 10.2902 numMergedOcc 0
22 mol 20 unq 7 iso 0 dist 5.86181 5.80568 5.64041 9.07213 10.2902 9.92781 numMergedOcc 0
23 mol 20 unq 7 iso 1 dist 5.80568 5.86181 5.64041 9.07213 9.92781 10.2902 numMergedOcc 0
24 mol 20 unq 3 iso 0 dist 7.43882 7.31198 7.57412 7.14069 10.3149 11.2406 numMergedOcc 0
25 mol 20 unq 3 iso 1 dist 7.31198 7.43882 7.57412 7.14069 11.2406 10.3149 numMergedOcc 0
26 mol 20 unq 4 iso 0 dist 7.43882 7.31198 7.57412 8.58641 9.84883 13.0235 numMergedOcc 0
27 mol 20 unq 4 iso 1 dist 7.31198 7.43882 7.57412 8.58641 13.0235 9.84883 numMergedOcc 0
28 mol 20 unq 5 iso 0 dist 7.43882 7.31198 7.57412 5.99466 5.22924 9.92781 numMergedOcc 0
29 mol 20 unq 5 iso 1 dist 7.31198 7.43882 7.57412 5.99466 9.92781 5.22924 numMergedOcc 0
30 mol 20 unq 7 iso 0 dist 6.3253 5.80568 7.57412 9.07213 5.22924 9.92781 numMergedOcc 0
31 mol 20 unq 7 iso 1 dist 5.80568 6.3253 7.57412 9.07213 9.92781 5.22924 numMergedOcc 0
32 mol 24 unq 0 iso 0 dist 8.00171 5.95834 10.3279 9.85784 5.70626 11.6859 numMergedOcc 0
33 mol 24 unq 0 iso 1 dist 5.95834 8.00171 10.3279 9.85784 11.6859 5.70626 numMergedOcc 0
34 mol 24 unq 1 iso 0 dist 8.00171 5.95834 10.3279 9.87996 5.62738 9.80106 numMergedOcc 0
35 mol 24 unq 1 iso 1 dist 5.95834 8.00171 10.3279 9.87996 9.80106 5.62738 numMergedOcc 0
36 mol 24 unq 2 iso 0 dist 8.00171 4.2121 7.88693 9.85784 5.70626 11.076 numMergedOcc 0
37 mol 24 unq 2 iso 1 dist 4.2121 8.00171 7.88693 9.85784 11.076 5.70626 numMergedOcc 0
38 mol 24 unq 3 iso 0 dist 8.00171 4.2121 7.88693 9.87996 5.62738 9.68535 numMergedOcc 0
39 mol 24 unq 3 iso 1 dist 4.2121 8.00171 7.88693 9.87996 9.68535 5.62738 numMergedOcc 0
40 mol 24 unq 4 iso 0 dist 8.00171 6.72323 10.2653 9.85784 5.70626 14.6305 numMergedOcc 0
41 mol 24 unq 4 iso 1 dist 6.72323 8.00171 10.2653 9.85784 14.6305 5.70626 numMergedOcc 0
42 mol 24 unq 5 iso 0 dist 8.00171 6.72323 10.2653 9.87996 5.62738 14.3224 numMergedOcc 0
43 mol 24 unq 5 iso 1 dist 6.72323 8.00171 10.2653 9.87996 14.3224 5.62738 numMergedOcc 0
44 mol 24 unq 2 iso 0 dist 5.95834 4.2121 4.15946 9.85784 11.6859 11.076 numMergedOcc 0
45 mol 24 unq 2 iso 1 dist 4.2121 5.95834 4.15946 9.85784 11.076 11.6859 numMergedOcc 0
46 mol 24 unq 3 iso 0 dist 5.95834 4.2121 4.15946 9.87996 9.80106 9.68535 numMergedOcc 0
47 mol 24 unq 3 iso 1 dist 4.2121 5.95834 4.15946 9.87996 9.68535 9.80106 numMergedOcc 0
48 mol 24 unq 4 iso 0 dist 5.95834 6.72323 9.92026 9.85784 11.6859 14.6305 numMergedOcc 0
49 mol 24 unq 4 iso 1 dist 6.72323 5.95834 9.92026 9.85784 14.6305 11.6859 numMergedOcc 0
50 mol 24 unq 5 iso 0 dist 5.95834 6.72323 9.92026 9.87996 9.80106 14.3224 numMergedOcc 0
51 mol 24 unq 5 iso 1 dist 6.72323 5.95834 9.92026 9.87996 14.3224 9.80106 numMergedOcc 0
52 mol 24 unq 4 iso 0 dist 4.2121 6.72323 6.16544 9.85784 11.076 14.6305 numMergedOcc 0
53 mol 24 unq 4 iso 1 dist 6.72323 4.2121 6.16544 9.85784 14.6305 11.076 numMergedOcc 0
54 mol 24 unq 5 iso 0 dist 4.2121 6.72323 6.16544 9.87996 9.68535 14.3224 numMergedOcc 0
55 mol 24 unq 5 iso 1 dist 6.72323 4.2121 6.16544 9.87996 14.3224 9.68535 numMergedOcc 0
56 mol 25 unq 0 iso 0 dist 6.25843 8.88938 12.6805 9.16515 4.98822 13.4321 numMergedOcc 0
57 mol 25 unq 0 iso 1 dist 8.88938 6.25843 12.6805 9.16515 13.4321 4.98822 numMergedOcc 0
58 mol 25 unq 1 iso 0 dist 6.25843 8.88938 12.6805 9.82987 7.91914 9.66912 numMergedOcc 0
59 mol 25 unq 1 iso 1 dist 8.88938 6.25843 12.6805 9.82987 9.66912 7.91914 numMergedOcc 0
60 mol 25 unq 2 iso 0 dist 6.25843 8.88938 12.6805 9.40732 10.9145 5.86134 numMergedOcc 0
61 mol 25 unq 2 iso 1 dist 8.88938 6.25843 12.6805 9.40732 5.86134 10.9145 numMergedOcc 0
62 mol 25 unq 3 iso 0 dist 6.25843 8.88938 12.6805 6.53269 9.62058 5.38592 numMergedOcc 0
63 mol 25 unq 3 iso 1 dist 8.88938 6.25843 12.6805 6.53269 5.38592 9.62058 numMergedOcc 0
64 mol 79 unq 0 iso 0 dist 9.78384 8.87742 14.8479 9.77084 3.99035 12.2375 numMergedOcc 0
65 mol 79 unq 0 iso 1 dist 8.87742 9.78384 14.8479 9.77084 12.2375 3.99035 numMergedOcc 0
66 mol 79 unq 1 iso 0 dist 9.78384 8.87742 14.8479 6.5551 4.53016 13.1414 numMergedOcc 0
67 mol 79 unq 1 iso 1 dist 8.87742 9.78384 14.8479 6.5551 13.1414 4.53016 numMergedOcc 0
68 mol 79 unq 2 iso 0 dist 9.78384 4.93468 8.25967 9.77084 3.99035 6.69352 numMergedOcc 0
69 mol 79 unq 2 iso 1 dist 4.93468 9.78384 8.25967 9.77084 6.69352 3.99035 numMergedOcc 0
70 mol 79 unq 3 iso 0 dist 9.78384 4.93468 8.25967 6.5551 4.53016 6.0749 numMergedOcc 0
71 mol 79 unq 3 iso 1 dist 4.93468 9.78384 8.25967 6.5551 6.0749 4.53016 numMergedOcc 0
72 mol 79 unq 4 iso 0 dist 8.03296 5.82754 6.70789 8.02443 3.81317 4.08868 numMergedOcc 0
73 mol 79 unq 4 iso 1 dist 5.82754 8.03296 6.70789 8.02443 4.08868 3.81317 numMergedOcc 0
74 mol 79 unq 5 iso 0 dist 8.03296 8.87742 7.7277 8.02443 3.81317 6.06691 numMergedOcc 0
75 mol 79 unq 5 iso 1 dist 8.87742 8.03296 7.7277 8.02443 6.06691 3.81317 numMergedOcc 0
76 mol 79 unq 5 iso 0 dist 5.82754 8.87742 7.2005 8.02443 4.08868 6.06691 numMergedOcc 0
77 mol 79 unq 5 iso 1 dist 8.87742 5.82754 7.2005 8.02443 6.06691 4.08868 numMergedOcc 0
78 mol 79 unq 2 iso 0 dist 8.87742 4.93468 7.21092 9.77084 12.2375 6.69352 numMergedOcc 0
79 mol 79 unq 2 iso 1 dist 4.93468 8.87742 7.21092 9.77084 6.69352 12.2375 numMergedOcc 0
80 mol 79 unq 3 iso 0 dist 8.87742 4.93468 7.21092 6.5551 13.1414 6.0749 numMergedOcc 0
81 mol 79 unq 3 iso 1 dist 4.93468 8.87742 7.21092 6.5551 6.0749 13.1414 numMergedOcc 0
82 mol 79 unq 6 iso 0 dist 9.26979 9.05679 6.70789 9.09458 3.81317 4.08868 numMergedOcc 0
83 mol 79 unq 6 iso 1 dist 9.05679 9.26979 6.70789 9.09458 4.08868 3.81317 numMergedOcc 0
84 mol 79 unq 7 iso 0 dist 9.26979 4.93468 7.7277 9.09458 3.81317 6.06691 numMergedOcc 0
85 mol 79 unq 7 iso 1 dist 4.93468 9.26979 7.7277 9.09458 6.06691 3.81317 numMergedOcc 0
86 mol 79 unq 7 iso 0 dist 9.05679 4.93468 7.2005 9.09458 4.08868 6.06691 numMergedOcc 0
87 mol 79 unq 7 iso 1 dist 4.93468 9.05679 7.2005 9.09458 6.06691 4.08868 numMergedOcc 0
88 mol 93 unq 0 iso 0 dist 8.89417 9.95255 9.11219 7.28831 11.7638 5.93472 numMergedOcc 0
89 mol 93 unq 0 iso 1 dist 9.95255 8.89417 9.11219 7.28831 5.93472 11.7638 numMergedOcc 0
90 mol 141 unq 0 iso 0 dist 9.10042 9.75059 4.72386 6.65731 14.0725 13.1981 numMergedOcc 0
91 mol 141 unq 0 iso 1 dist 9.75059 9.10042 4.72386 6.65731 13.1981 14.0725 numMergedOcc 0
92 mol 141 unq 1 iso 0 dist 9.10042 6.83404 13.0212 6.65731 14.0725 3.98068 numMergedOcc 0
93 mol 141 unq 1 iso 1 dist 6.83404 9.10042 13.0212 6.65731 3.98068 14.0725 numMergedOcc 0
94 mol 141 unq 1 iso 0 dist 9.75059 6.83404 11.0187 6.65731 13.1981 3.98068 numMergedOcc 0
95 mol 141 unq 1 iso 1 dist 6.83404 9.75059 11.0187 6.65731 3.98068 13.1981 numMergedOcc 0
96 mol 171 unq 0 iso 0 dist 7.22518 5.25109 7.9115 9.34834 14.0016 10.0655 numMergedOcc 0
97 mol 171 unq 0 iso 1 dist 5.25109 7.22518 7.9115 9.34834 10.0655 14.0016 numMergedOcc 0
98 mol 171 unq 1 iso 0 dist 7.22518 5.25109 7.9115 5.74846 11.4302 4.88147 numMergedOcc 0
99 mol 171 unq 1 iso 1 dist 5.25109 7.22518 7.9115 5.74846 4.88147 11.4302 numMergedOcc 0
100 mol 171 unq 2 iso 0 dist 5.25109 8.21618 3.98338 7.47964 11.4851 12.9811 numMergedOcc 0
101 mol 171 unq 2 iso 1 dist 8.21618 5.25109 3.98338 7.47964 12.9811 11.4851 numMergedOcc 0
102 mol 181 unq 0 iso 0 dist 8.86197 5.94379 11.5564 9.88897 5.3698 9.56782 numMergedOcc 0
103 mol 181 unq 0 iso 1 dist 5.94379 8.86197 11.5564 9.88897 9.56782 5.3698 numMergedOcc 0
104 mol 192 unq 0 iso 0 dist 8.26288 6.60053 9.52218 9.40971 11.3394 5.80651 numMergedOcc 0
105 mol 192 unq 0 iso 1 dist 6.60053 8.26288 9.52218 9.40971 5.80651 11.3394 numMergedOcc 0
106 mol 225 unq 0 iso 0 dist 8.37739 9.47237 4.23863 6.94762 3.94409 6.88465 numMergedOcc 0
107 mol 225 unq 0 iso 1 dist 9.47237 8.37739 4.23863 6.94762 6.88465 3.94409 numMergedOcc 0
108 mol 225 unq 1 iso 0 dist 8.37739 9.47237 4.23863 9.89167 8.31193 6.8122 numMergedOcc 0
109 mol 225 unq 1 iso 1 dist 9.47237 8.37739 4.23863 9.89167 6.8122 8.31193 numMergedOcc 0
110 mol 232 unq 0 iso 0 dist 9.78181 9.8664 16.4381 9.9183 14.876 11.2243 numMergedOcc 0
111 mol 232 unq 0 iso 1 dist 9.8664 9.78181 16.4381 9.9183 11.2243 14.876 numMergedOcc 0
112 mol 244 unq 0 iso 0 dist 7.95359 6.22122 10.6423 6.53416 3.92686 10.3324 numMergedOcc 0
113 mol 244 unq 0 iso 1 dist 6.22122 7.95359 10.6423 6.53416 10.3324 3.92686 numMergedOcc 0
114 mol 256 unq 0 iso 0 dist 6.33496 6.00636 4.56465 6.85663 8.60707 9.39697 numMergedOcc 0
115 mol 256 unq 0 iso 1 dist 6.00636 6.33496 4.56465 6.85663 9.39697 8.60707 numMergedOcc 0
116 mol 256 unq 1 iso 0 dist 6.33496 7.81448 9.60398 6.85663 8.60707 4.05082 numMergedOcc 0
117 mol 256 unq 1 iso 1 dist 7.81448 6.33496 9.60398 6.85663 4.05082 8.60707 numMergedOcc 0
118 mol 256 unq 2 iso 0 dist 6.33496 8.54499 7.37964 6.85663 8.60707 6.63324 numMergedOcc 0
119 mol 256 unq 2 iso 1 dist 8.54499 6.33496 7.37964 6.85663 6.63324 8.60707 numMergedOcc 0
120 mol 256 unq 1 iso 0 dist 6.00636 7.81448 11.7084 6.85663 9.39697 4.05082 numMergedOcc 0
121 mol 256 unq 1 iso 1 dist 7.81448 6.00636 11.7084 6.85663 4.05082 9.39697 numMergedOcc 0
122 mol 256 unq 2 iso 0 dist 6.00636 8.54499 10.9861 6.85663 9.39697 6.63324 numMergedOcc 0
123 mol 256 unq 2 iso 1 dist 8.54499 6.00636 10.9861 6.85663 6.63324 9.39697 numMergedOcc 0
124 mol 256 unq 2 iso 0 dist 7.81448 8.54499 4.46458 6.85663 4.05082 6.63324 numMergedOcc 0
125 mol 256 unq 2 iso 1 dist 8.54499 7.81448 4.46458 6.85663 6.63324 4.05082 numMergedOcc 0
126 mol 274 unq 0 iso 0 dist 6.88827 9.16942 11.6106 8.60027 13.3632 5.39432 numMergedOcc 0
127 mol 274 unq 0 iso 1 dist 9.16942 6.88827 11.6106 8.60027 5.39432 13.3632 numMergedOcc 0
