0 mol 16 unq 0 iso 0 dist 5.05803 6.42835 5.01101 6.57331 4.65873 6.09368 6.92781 6.31718 11.0298 8.43054 numMergedOcc 0
1 mol 16 unq 0 iso 1 dist 5.05803 6.57331 4.65873 6.42835 5.01101 6.09368 6.92781 6.31718 8.43054 11.0298 numMergedOcc 0
2 mol 24 unq 0 iso 0 dist 8.86116 8.09311 11.6226 9.05357 13.1949 9.95274 10.0952 6.86014 16.0162 16.8554 numMergedOcc 0
3 mol 24 unq 0 iso 1 dist 8.86116 9.05357 13.1949 8.09311 11.6226 9.95274 10.0952 6.86014 16.8554 16.0162 numMergedOcc 0
4 mol 24 unq 1 iso 0 dist 5.54419 6.6219 4.82629 5.68215 10.1698 10.512 12.3067 7.36323 11.0181 17.003 numMergedOcc 0
5 mol 24 unq 1 iso 1 dist 5.54419 5.68215 10.1698 6.6219 4.82629 10.512 12.3067 7.36323 17.003 11.0181 numMergedOcc 0
6 mol 24 unq 2 iso 0 dist 7.36323 8.87744 6.28159 7.27472 5.50396 3.73215 12.3067 5.54419 10.4135 9.33482 numMergedOcc 0
7 mol 24 unq 2 iso 1 dist 7.36323 7.27472 5.50396 8.87744 6.28159 3.73215 12.3067 5.54419 9.33482 10.4135 numMergedOcc 0
8 mol 58 unq 0 iso 0 dist 6.35756 8.96727 9.87158 8.01308 5.86526 6.20884 5.35073 6.86465 13.3281 11.5155 numMergedOcc 0
9 mol 58 unq 0 iso 1 dist 6.35756 8.01308 5.86526 8.96727 9.87158 6.20884 5.35073 6.86465 11.5155 13.3281 numMergedOcc 0
10 mol 58 unq 1 iso 0 dist 6.35756 8.96727 9.87158 8.01308 5.86526 6.20884 4.81926 6.62496 9.22598 9.55996 numMergedOcc 0
11 mol 58 unq 1 iso 1 dist 6.35756 8.01308 5.86526 8.96727 9.87158 6.20884 4.81926 6.62496 9.55996 9.22598 numMergedOcc 0
12 mol 60 unq 0 iso 0 dist 8.90863 9.95132 8.27828 7.48086 7.80499 8.42811 6.54743 6.65595 12.544 7.57295 numMergedOcc 0
13 mol 60 unq 0 iso 1 dist 8.90863 7.48086 7.80499 9.95132 8.27828 8.42811 6.54743 6.65595 7.57295 12.544 numMergedOcc 0
14 mol 72 unq 0 iso 0 dist 9.96708 9.55118 5.69391 9.10345 13.4212 9.20237 10.7394 8.8178 13.6019 18.0706 numMergedOcc 0
15 mol 72 unq 0 iso 1 dist 9.96708 9.10345 13.4212 9.55118 5.69391 9.20237 10.7394 8.8178 18.0706 13.6019 numMergedOcc 0
16 mol 72 unq 1 iso 0 dist 9.78528 6.21799 7.47371 5.03251 9.67587 3.43675 8.24309 9.96708 7.12321 9.35457 numMergedOcc 0
17 mol 72 unq 1 iso 1 dist 9.78528 5.03251 9.67587 6.21799 7.47371 3.43675 8.24309 9.96708 9.35457 7.12321 numMergedOcc 0
18 mol 72 unq 2 iso 0 dist 9.78528 6.21799 7.47371 7.66093 7.07356 5.75711 8.24309 9.96708 7.12321 12.1131 numMergedOcc 0
19 mol 72 unq 2 iso 1 dist 9.78528 7.66093 7.07356 6.21799 7.47371 5.75711 8.24309 9.96708 12.1131 7.12321 numMergedOcc 0
20 mol 72 unq 2 iso 0 dist 9.78528 5.03251 9.67587 7.66093 7.07356 5.26077 8.24309 9.96708 9.35457 12.1131 numMergedOcc 0
21 mol 72 unq 2 iso 1 dist 9.78528 7.66093 7.07356 5.03251 9.67587 5.26077 8.24309 9.96708 12.1131 9.35457 numMergedOcc 0
22 mol 73 unq 0 iso 0 dist 6.19304 8.68662 6.20232 7.4369 5.70116 3.30399 5.4148 9.96396 12.2276 9.73086 numMergedOcc 0
23 mol 73 unq 0 iso 1 dist 6.19304 7.4369 5.70116 8.68662 6.20232 3.30399 5.4148 9.96396 9.73086 12.2276 numMergedOcc 0
24 mol 73 unq 1 iso 0 dist 6.19304 8.68662 6.20232 7.4369 5.70116 3.30399 13.3558 8.70481 13.8931 12.8207 numMergedOcc 0
25 mol 73 unq 1 iso 1 dist 6.19304 7.4369 5.70116 8.68662 6.20232 3.30399 13.3558 8.70481 12.8207 13.8931 numMergedOcc 0
26 mol 73 unq 2 iso 0 dist 8.70481 5.5087 11.2069 6.08682 10.6713 5.30471 14.9342 9.96396 13.3207 14.498 numMergedOcc 0
27 mol 73 unq 2 iso 1 dist 8.70481 6.08682 10.6713 5.5087 11.2069 5.30471 14.9342 9.96396 14.498 13.3207 numMergedOcc 0
28 mol 73 unq 3 iso 0 dist 8.70481 5.5087 11.2069 6.08682 10.6713 5.30471 13.3558 6.19304 13.8368 14.5999 numMergedOcc 0
29 mol 73 unq 3 iso 1 dist 8.70481 6.08682 10.6713 5.5087 11.2069 5.30471 13.3558 6.19304 14.5999 13.8368 numMergedOcc 0
30 mol 95 unq 0 iso 0 dist 8.03644 9.3948 11.3215 9.74607 5.06946 8.00584 16.6055 9.03572 19.7448 11.97 numMergedOcc 0
31 mol 95 unq 0 iso 1 dist 8.03644 9.74607 5.06946 9.3948 11.3215 8.00584 16.6055 9.03572 11.97 19.7448 numMergedOcc 0
32 mol 95 unq 1 iso 0 dist 8.03644 9.3948 11.3215 9.74607 5.06946 8.00584 13.8105 8.83255 19.9408 13.5721 numMergedOcc 0
33 mol 95 unq 1 iso 1 dist 8.03644 9.74607 5.06946 9.3948 11.3215 8.00584 13.8105 8.83255 13.5721 19.9408 numMergedOcc 0
34 mol 95 unq 2 iso 0 dist 8.03644 8.27883 15.6249 5.75428 12.4896 6.27231 8.41707 7.27724 15.6447 14.0772 numMergedOcc 0
35 mol 95 unq 2 iso 1 dist 8.03644 5.75428 12.4896 8.27883 15.6249 6.27231 8.41707 7.27724 14.0772 15.6447 numMergedOcc 0
36 mol 95 unq 3 iso 0 dist 8.03644 8.27883 15.6249 8.57395 14.2178 11.734 8.41707 7.27724 15.6447 14.1515 numMergedOcc 0
37 mol 95 unq 3 iso 1 dist 8.03644 8.57395 14.2178 8.27883 15.6249 11.734 8.41707 7.27724 14.1515 15.6447 numMergedOcc 0
38 mol 95 unq 4 iso 0 dist 8.03644 8.27883 15.6249 9.85409 8.78079 17.4304 8.41707 7.27724 15.6447 10.3132 numMergedOcc 0
39 mol 95 unq 4 iso 1 dist 8.03644 9.85409 8.78079 8.27883 15.6249 17.4304 8.41707 7.27724 10.3132 15.6447 numMergedOcc 0
40 mol 95 unq 3 iso 0 dist 8.03644 5.75428 12.4896 8.57395 14.2178 6.95874 8.41707 7.27724 14.0772 14.1515 numMergedOcc 0
41 mol 95 unq 3 iso 1 dist 8.03644 8.57395 14.2178 5.75428 12.4896 6.95874 8.41707 7.27724 14.1515 14.0772 numMergedOcc 0
42 mol 95 unq 4 iso 0 dist 8.03644 5.75428 12.4896 9.85409 8.78079 12.3063 8.41707 7.27724 14.0772 10.3132 numMergedOcc 0
43 mol 95 unq 4 iso 1 dist 8.03644 9.85409 8.78079 5.75428 12.4896 12.3063 8.41707 7.27724 10.3132 14.0772 numMergedOcc 0
44 mol 95 unq 4 iso 0 dist 8.03644 8.57395 14.2178 9.85409 8.78079 9.43547 8.41707 7.27724 14.1515 10.3132 numMergedOcc 0
45 mol 95 unq 4 iso 1 dist 8.03644 9.85409 8.78079 8.57395 14.2178 9.43547 8.41707 7.27724 10.3132 14.1515 numMergedOcc 0
46 mol 98 unq 0 iso 0 dist 6.48948 5.92242 3.9764 7.02507 7.03983 9.6331 9.51923 5.08437 5.10496 9.89095 numMergedOcc 0
47 mol 98 unq 0 iso 1 dist 6.48948 7.02507 7.03983 5.92242 3.9764 9.6331 9.51923 5.08437 9.89095 5.10496 numMergedOcc 0
48 mol 98 unq 1 iso 0 dist 6.48948 5.92242 3.9764 7.02507 7.03983 9.6331 9.42358 6.10456 5.2571 12.7417 numMergedOcc 0
49 mol 98 unq 1 iso 1 dist 6.48948 7.02507 7.03983 5.92242 3.9764 9.6331 9.42358 6.10456 12.7417 5.2571 numMergedOcc 0
50 mol 98 unq 2 iso 0 dist 6.10456 7.54889 10.4782 5.2571 3.9764 6.70343 8.40073 5.08437 9.81956 5.10496 numMergedOcc 0
51 mol 98 unq 2 iso 1 dist 6.10456 5.2571 3.9764 7.54889 10.4782 6.70343 8.40073 5.08437 5.10496 9.81956 numMergedOcc 0
52 mol 98 unq 3 iso 0 dist 6.10456 7.54889 10.4782 5.2571 3.9764 6.70343 9.42358 6.48948 10.8223 5.92242 numMergedOcc 0
53 mol 98 unq 3 iso 1 dist 6.10456 5.2571 3.9764 7.54889 10.4782 6.70343 9.42358 6.48948 5.92242 10.8223 numMergedOcc 0
54 mol 100 unq 0 iso 0 dist 7.47343 7.82475 5.9143 5.35782 5.47563 3.5565 8.8807 6.65086 11.9928 9.94341 numMergedOcc 0
55 mol 100 unq 0 iso 1 dist 7.47343 5.35782 5.47563 7.82475 5.9143 3.5565 8.8807 6.65086 9.94341 11.9928 numMergedOcc 0
56 mol 100 unq 1 iso 0 dist 7.47343 7.82475 5.9143 5.35782 5.47563 3.5565 12.6515 6.56369 10.694 9.82522 numMergedOcc 0
57 mol 100 unq 1 iso 1 dist 7.47343 5.35782 5.47563 7.82475 5.9143 3.5565 12.6515 6.56369 9.82522 10.694 numMergedOcc 0
58 mol 100 unq 2 iso 0 dist 7.47343 7.82475 5.9143 5.35782 5.47563 3.5565 13.887 9.30209 14.966 13.4844 numMergedOcc 0
59 mol 100 unq 2 iso 1 dist 7.47343 5.35782 5.47563 7.82475 5.9143 3.5565 13.887 9.30209 13.4844 14.966 numMergedOcc 0
60 mol 109 unq 0 iso 0 dist 7.34473 6.29161 6.73011 7.86666 13.0886 7.49425 7 8.58044 11.0751 14.3511 numMergedOcc 0
61 mol 109 unq 0 iso 1 dist 7.34473 7.86666 13.0886 6.29161 6.73011 7.49425 7 8.58044 14.3511 11.0751 numMergedOcc 0
62 mol 109 unq 1 iso 0 dist 7.34473 6.29161 6.73011 7.86666 13.0886 7.49425 8.40993 9.97763 13.6787 15.7916 numMergedOcc 0
63 mol 109 unq 1 iso 1 dist 7.34473 7.86666 13.0886 6.29161 6.73011 7.49425 8.40993 9.97763 15.7916 13.6787 numMergedOcc 0
64 mol 115 unq 0 iso 0 dist 5.83991 7.69765 4.48636 9.42082 6.63111 11.044 7.69052 9.33865 13.4105 6.39384 numMergedOcc 0
65 mol 115 unq 0 iso 1 dist 5.83991 9.42082 6.63111 7.69765 4.48636 11.044 7.69052 9.33865 6.39384 13.4105 numMergedOcc 0
66 mol 115 unq 1 iso 0 dist 7.88312 7.69765 11.835 9.42082 6.07067 11.044 7.69052 6.11741 13.4105 6.39384 numMergedOcc 0
67 mol 115 unq 1 iso 1 dist 7.88312 9.42082 6.07067 7.69765 11.835 11.044 7.69052 6.11741 6.39384 13.4105 numMergedOcc 0
68 mol 129 unq 0 iso 0 dist 8.54584 6.69691 8.26896 5.51197 12.1739 5.94312 4.61027 8.53613 10.5979 9.97604 numMergedOcc 0
69 mol 129 unq 0 iso 1 dist 8.54584 5.51197 12.1739 6.69691 8.26896 5.94312 4.61027 8.53613 9.97604 10.5979 numMergedOcc 0
70 mol 129 unq 1 iso 0 dist 8.54584 6.69691 8.26896 8.86944 5.63254 5.35495 4.61027 8.53613 10.5979 11.1246 numMergedOcc 0
71 mol 129 unq 1 iso 1 dist 8.54584 8.86944 5.63254 6.69691 8.26896 5.35495 4.61027 8.53613 11.1246 10.5979 numMergedOcc 0
72 mol 129 unq 1 iso 0 dist 8.54584 5.51197 12.1739 8.86944 5.63254 9.74141 4.61027 8.53613 9.97604 11.1246 numMergedOcc 0
73 mol 129 unq 1 iso 1 dist 8.54584 8.86944 5.63254 5.51197 12.1739 9.74141 4.61027 8.53613 11.1246 9.97604 numMergedOcc 0
74 mol 134 unq 0 iso 0 dist 6.37586 9.33924 6.95573 7.93372 8.06642 11.4107 5.49782 8.94367 13.9752 7.21868 numMergedOcc 0
75 mol 134 unq 0 iso 1 dist 6.37586 7.93372 8.06642 9.33924 6.95573 11.4107 5.49782 8.94367 7.21868 13.9752 numMergedOcc 0
76 mol 134 unq 1 iso 0 dist 6.37586 9.33924 6.95573 7.93372 8.06642 11.4107 5.00817 6.49416 9.55584 11.988 numMergedOcc 0
77 mol 134 unq 1 iso 1 dist 6.37586 7.93372 8.06642 9.33924 6.95573 11.4107 5.00817 6.49416 11.988 9.55584 numMergedOcc 0
78 mol 134 unq 2 iso 0 dist 9.86662 9.1998 12.8086 8.69531 7.41373 5.83782 6.81259 8.94367 11.0808 9.33094 numMergedOcc 0
79 mol 134 unq 2 iso 1 dist 9.86662 8.69531 7.41373 9.1998 12.8086 5.83782 6.81259 8.94367 9.33094 11.0808 numMergedOcc 0
80 mol 134 unq 3 iso 0 dist 9.71307 9.33924 10.2026 7.93372 4.00092 11.4107 5.49782 9.86662 13.9752 7.21868 numMergedOcc 0
81 mol 134 unq 3 iso 1 dist 9.71307 7.93372 4.00092 9.33924 10.2026 11.4107 5.49782 9.86662 7.21868 13.9752 numMergedOcc 0
82 mol 134 unq 4 iso 0 dist 9.71307 9.1998 15.0225 8.69531 10.8635 5.83782 6.81259 6.37586 11.0808 9.33094 numMergedOcc 0
83 mol 134 unq 4 iso 1 dist 9.71307 8.69531 10.8635 9.1998 15.0225 5.83782 6.81259 6.37586 9.33094 11.0808 numMergedOcc 0
84 mol 142 unq 0 iso 0 dist 9.2313 7.81207 4.67662 7.18002 13.5913 13.4681 5.32922 5.31024 6.14151 10.7696 numMergedOcc 0
85 mol 142 unq 0 iso 1 dist 9.2313 7.18002 13.5913 7.81207 4.67662 13.4681 5.32922 5.31024 10.7696 6.14151 numMergedOcc 0
86 mol 142 unq 1 iso 0 dist 7.73169 7.81207 5.81599 7.18002 9.99555 13.4681 5.32922 7.26382 6.14151 10.7696 numMergedOcc 0
87 mol 142 unq 1 iso 1 dist 7.73169 7.18002 9.99555 7.81207 5.81599 13.4681 5.32922 7.26382 10.7696 6.14151 numMergedOcc 0
88 mol 152 unq 0 iso 0 dist 8.56324 6.59889 5.39112 8.9192 4.84714 3.55572 7.65448 6.70283 6.70693 9.27706 numMergedOcc 0
89 mol 152 unq 0 iso 1 dist 8.56324 8.9192 4.84714 6.59889 5.39112 3.55572 7.65448 6.70283 9.27706 6.70693 numMergedOcc 0
90 mol 152 unq 1 iso 0 dist 8.56324 6.59889 5.39112 8.9192 4.84714 3.55572 10.6875 7.16148 10.4895 11.6735 numMergedOcc 0
91 mol 152 unq 1 iso 1 dist 8.56324 8.9192 4.84714 6.59889 5.39112 3.55572 10.6875 7.16148 11.6735 10.4895 numMergedOcc 0
92 mol 192 unq 0 iso 0 dist 5.59424 9.78634 9.53265 5.64942 6.35474 5.9655 5.76246 7.00794 12.8149 6.97962 numMergedOcc 0
93 mol 192 unq 0 iso 1 dist 5.59424 5.64942 6.35474 9.78634 9.53265 5.9655 5.76246 7.00794 6.97962 12.8149 numMergedOcc 0
94 mol 192 unq 1 iso 0 dist 5.59424 9.78634 9.53265 7.43054 5.25965 7.70298 5.76246 7.00794 12.8149 6.79229 numMergedOcc 0
95 mol 192 unq 1 iso 1 dist 5.59424 7.43054 5.25965 9.78634 9.53265 7.70298 5.76246 7.00794 6.79229 12.8149 numMergedOcc 0
96 mol 192 unq 1 iso 0 dist 5.59424 5.64942 6.35474 7.43054 5.25965 3.60331 5.76246 7.00794 6.97962 6.79229 numMergedOcc 0
97 mol 192 unq 1 iso 1 dist 5.59424 7.43054 5.25965 5.64942 6.35474 3.60331 5.76246 7.00794 6.79229 6.97962 numMergedOcc 0
98 mol 192 unq 2 iso 0 dist 7.00794 6.97962 6.35474 6.79229 5.25965 3.60331 5.76246 5.59424 5.64942 7.43054 numMergedOcc 0
99 mol 192 unq 2 iso 1 dist 7.00794 6.79229 5.25965 6.97962 6.35474 3.60331 5.76246 5.59424 7.43054 5.64942 numMergedOcc 0
100 mol 222 unq 0 iso 0 dist 7.21333 5.56538 6.84862 7.48954 9.53117 3.58181 13.3522 8.01589 14.4477 16.3082 numMergedOcc 0
101 mol 222 unq 0 iso 1 dist 7.21333 7.48954 9.53117 5.56538 6.84862 3.58181 13.3522 8.01589 16.3082 14.4477 numMergedOcc 0
102 mol 222 unq 1 iso 0 dist 7.21333 5.56538 6.84862 7.48954 9.53117 3.58181 5.24516 7.7699 10.0233 11.839 numMergedOcc 0
103 mol 222 unq 1 iso 1 dist 7.21333 7.48954 9.53117 5.56538 6.84862 3.58181 5.24516 7.7699 11.839 10.0233 numMergedOcc 0
104 mol 259 unq 0 iso 0 dist 7.88519 9.63573 7.20604 7.66153 8.8603 10.3051 4.69778 8.13497 12.8229 9.07743 numMergedOcc 0
105 mol 259 unq 0 iso 1 dist 7.88519 7.66153 8.8603 9.63573 7.20604 10.3051 4.69778 8.13497 9.07743 12.8229 numMergedOcc 0
106 mol 259 unq 1 iso 0 dist 7.46176 5.85442 10.067 6.95511 11.6988 3.51848 6.96053 7.88519 10.3406 9.46361 numMergedOcc 0
107 mol 259 unq 1 iso 1 dist 7.46176 6.95511 11.6988 5.85442 10.067 3.51848 6.96053 7.88519 9.46361 10.3406 numMergedOcc 0
108 mol 259 unq 2 iso 0 dist 7.46176 5.85442 10.067 6.95511 11.6988 3.51848 7.64658 7.84554 12.8546 12.8903 numMergedOcc 0
109 mol 259 unq 2 iso 1 dist 7.46176 6.95511 11.6988 5.85442 10.067 3.51848 7.64658 7.84554 12.8903 12.8546 numMergedOcc 0
110 mol 259 unq 3 iso 0 dist 7.46176 5.85442 10.067 6.95511 11.6988 3.51848 10.5239 9.18903 16.0301 17.104 numMergedOcc 0
111 mol 259 unq 3 iso 1 dist 7.46176 6.95511 11.6988 5.85442 10.067 3.51848 10.5239 9.18903 17.104 16.0301 numMergedOcc 0
