0 mol 7 unq 0 iso 0 dist 8.41585 5.99459 6.88805 12.2041 10.5461 9.67164 12.2333 13.2247 13.156 7.10621 numMergedOcc 0
1 mol 7 unq 0 iso 1 dist 7.10621 9.67164 13.156 12.2041 12.2333 5.99459 10.5461 13.2247 6.88805 8.41585 numMergedOcc 0
2 mol 7 unq 1 iso 0 dist 8.41585 9.87885 12.8323 13.2247 12.2333 6.1206 10.5461 12.2041 7.12508 7.10621 numMergedOcc 0
3 mol 7 unq 1 iso 1 dist 7.10621 6.1206 7.12508 13.2247 10.5461 9.87885 12.2333 12.2041 12.8323 8.41585 numMergedOcc 0
4 mol 16 unq 0 iso 0 dist 4.7319 7.65889 6.86055 10.2656 11.0958 6.42835 11.6856 10.4852 5.01101 5.05803 numMergedOcc 0
5 mol 16 unq 0 iso 1 dist 5.05803 6.42835 5.01101 10.2656 11.6856 7.65889 11.0958 10.4852 6.86055 4.7319 numMergedOcc 0
6 mol 16 unq 1 iso 0 dist 5.05803 6.57331 4.65873 6.92781 6.31718 8.43054 12.5273 10.8455 9.81307 7.63133 numMergedOcc 0
7 mol 16 unq 1 iso 1 dist 7.63133 8.43054 9.81307 6.92781 12.5273 6.57331 6.31718 10.8455 4.65873 5.05803 numMergedOcc 0
8 mol 25 unq 0 iso 0 dist 5.04899 9.49421 13.6145 10.9391 11.9561 9.48085 12.7009 15.5644 5.18617 7.57578 numMergedOcc 0
9 mol 25 unq 0 iso 1 dist 7.57578 9.48085 5.18617 10.9391 12.7009 9.49421 11.9561 15.5644 13.6145 5.04899 numMergedOcc 0
10 mol 25 unq 1 iso 0 dist 5.04899 9.49421 13.6145 10.9391 11.9561 9.48085 12.8117 16.1048 5.68041 7.17969 numMergedOcc 0
11 mol 25 unq 1 iso 1 dist 7.17969 9.48085 5.68041 10.9391 12.8117 9.49421 11.9561 16.1048 13.6145 5.04899 numMergedOcc 0
12 mol 43 unq 0 iso 0 dist 5.73819 6.75943 4.96926 8.13395 10.5523 6.6263 6.20293 5.06502 5.41726 8.80331 numMergedOcc 0
13 mol 43 unq 0 iso 1 dist 8.80331 6.6263 5.41726 8.13395 6.20293 6.75943 10.5523 5.06502 4.96926 5.73819 numMergedOcc 0
14 mol 43 unq 1 iso 0 dist 8.80331 6.6263 5.41726 8.13395 6.20293 6.75943 14.7803 6.45462 10.0383 8.93915 numMergedOcc 0
15 mol 43 unq 1 iso 1 dist 8.93915 6.75943 10.0383 8.13395 14.7803 6.6263 6.20293 6.45462 5.41726 8.80331 numMergedOcc 0
16 mol 60 unq 0 iso 0 dist 6.65595 7.57295 7.80499 5.67502 11.1899 8.4312 6.43294 10.6819 8.62476 8.7531 numMergedOcc 0
17 mol 60 unq 0 iso 1 dist 8.7531 8.4312 8.62476 5.67502 6.43294 7.57295 11.1899 10.6819 7.80499 6.65595 numMergedOcc 0
18 mol 60 unq 1 iso 0 dist 8.90863 7.48086 7.80499 6.54743 6.65595 7.57295 10.0828 4.73512 5.6397 9.25011 numMergedOcc 0
19 mol 60 unq 1 iso 1 dist 9.25011 7.57295 5.6397 6.54743 10.0828 7.48086 6.65595 4.73512 7.80499 8.90863 numMergedOcc 0
20 mol 60 unq 2 iso 0 dist 8.90863 7.48086 7.80499 6.54743 6.65595 7.57295 11.5843 10.6819 8.62476 6.43294 numMergedOcc 0
21 mol 60 unq 2 iso 1 dist 6.43294 7.57295 8.62476 6.54743 11.5843 7.48086 6.65595 10.6819 7.80499 8.90863 numMergedOcc 0
22 mol 60 unq 3 iso 0 dist 8.90863 7.48086 7.80499 6.54743 6.65595 7.57295 12.4757 8.93946 6.55502 8.52121 numMergedOcc 0
23 mol 60 unq 3 iso 1 dist 8.52121 7.57295 6.55502 6.54743 12.4757 7.48086 6.65595 8.93946 7.80499 8.90863 numMergedOcc 0
24 mol 60 unq 4 iso 0 dist 8.90863 7.48086 7.80499 5.00018 11.1899 8.4312 11.5843 10.6819 8.62476 8.7531 numMergedOcc 0
25 mol 60 unq 4 iso 1 dist 8.7531 8.4312 8.62476 5.00018 11.5843 7.48086 11.1899 10.6819 7.80499 8.90863 numMergedOcc 0
26 mol 60 unq 5 iso 0 dist 9.25011 7.57295 5.6397 5.67502 12.4656 8.4312 6.43294 11.3621 8.62476 8.7531 numMergedOcc 0
27 mol 60 unq 5 iso 1 dist 8.7531 8.4312 8.62476 5.67502 6.43294 7.57295 12.4656 11.3621 5.6397 9.25011 numMergedOcc 0
28 mol 60 unq 6 iso 0 dist 8.7531 8.4312 8.62476 5.67502 6.43294 7.57295 11.6311 5.51199 6.55502 8.52121 numMergedOcc 0
29 mol 60 unq 6 iso 1 dist 8.52121 7.57295 6.55502 5.67502 11.6311 8.4312 6.43294 5.51199 8.62476 8.7531 numMergedOcc 0
30 mol 72 unq 0 iso 0 dist 8.8178 7.12321 4.27726 8.24309 9.84449 6.21799 9.96708 10.7394 7.47371 9.78528 numMergedOcc 0
31 mol 72 unq 0 iso 1 dist 9.78528 6.21799 7.47371 8.24309 9.96708 7.12321 9.84449 10.7394 4.27726 8.8178 numMergedOcc 0
32 mol 73 unq 0 iso 0 dist 9.38498 9.73086 17.4121 5.4148 10.2049 7.4369 9.96396 15.7123 5.70116 6.19304 numMergedOcc 0
33 mol 73 unq 0 iso 1 dist 6.19304 7.4369 5.70116 5.4148 9.96396 9.73086 10.2049 15.7123 17.4121 9.38498 numMergedOcc 0
34 mol 73 unq 1 iso 0 dist 6.19304 7.4369 5.70116 5.4148 9.96396 9.73086 11.6369 12.016 14.844 9.75218 numMergedOcc 0
35 mol 73 unq 1 iso 1 dist 9.75218 9.73086 14.844 5.4148 11.6369 7.4369 9.96396 12.016 5.70116 6.19304 numMergedOcc 0
36 mol 100 unq 0 iso 0 dist 8.87449 9.21662 9.39125 10.8375 16.1937 8.91882 10.1489 8.98304 4.03277 9.60661 numMergedOcc 0
37 mol 100 unq 0 iso 1 dist 9.60661 8.91882 4.03277 10.8375 10.1489 9.21662 16.1937 8.98304 9.39125 8.87449 numMergedOcc 0
38 mol 100 unq 1 iso 0 dist 8.87449 9.21662 9.39125 10.8375 16.1937 8.91882 13.2001 14.5815 6.23008 6.65086 numMergedOcc 0
39 mol 100 unq 1 iso 1 dist 6.65086 8.91882 6.23008 10.8375 13.2001 9.21662 16.1937 14.5815 9.39125 8.87449 numMergedOcc 0
40 mol 115 unq 0 iso 0 dist 7.30858 9.42082 15.3161 7.69052 13.8473 6.39384 5.83991 10.8507 6.63111 9.33865 numMergedOcc 0
41 mol 115 unq 0 iso 1 dist 9.33865 6.39384 6.63111 7.69052 5.83991 9.42082 13.8473 10.8507 15.3161 7.30858 numMergedOcc 0
42 mol 115 unq 1 iso 0 dist 7.30858 9.42082 15.3161 7.69052 13.8473 6.39384 7.88312 11.5723 6.07067 6.11741 numMergedOcc 0
43 mol 115 unq 1 iso 1 dist 6.11741 6.39384 6.07067 7.69052 7.88312 9.42082 13.8473 11.5723 15.3161 7.30858 numMergedOcc 0
44 mol 115 unq 1 iso 0 dist 9.33865 6.39384 6.63111 7.69052 5.83991 9.42082 6.11741 8.02349 6.07067 7.88312 numMergedOcc 0
45 mol 115 unq 1 iso 1 dist 7.88312 9.42082 6.07067 7.69052 6.11741 6.39384 5.83991 8.02349 6.63111 9.33865 numMergedOcc 0
46 mol 115 unq 2 iso 0 dist 5.83991 9.42082 6.63111 7.69052 9.33865 6.39384 7.88312 8.02349 6.07067 6.11741 numMergedOcc 0
47 mol 115 unq 2 iso 1 dist 6.11741 6.39384 6.07067 7.69052 7.88312 9.42082 9.33865 8.02349 6.63111 5.83991 numMergedOcc 0
48 mol 119 unq 0 iso 0 dist 8.73993 7.64052 9.68677 9.93257 16.4353 8.95212 9.72413 12.8594 4.39676 6.18601 numMergedOcc 0
49 mol 119 unq 0 iso 1 dist 6.18601 8.95212 4.39676 9.93257 9.72413 7.64052 16.4353 12.8594 9.68677 8.73993 numMergedOcc 0
50 mol 119 unq 1 iso 0 dist 8.73993 7.64052 9.68677 4.85907 10.3704 6.99446 12.6489 12.4603 6.20019 9.87172 numMergedOcc 0
51 mol 119 unq 1 iso 1 dist 9.87172 6.99446 6.20019 4.85907 12.6489 7.64052 10.3704 12.4603 9.68677 8.73993 numMergedOcc 0
52 mol 119 unq 2 iso 0 dist 9.87172 6.99446 6.20019 10.9871 13.9919 8.95212 10.1813 9.22558 4.39676 6.18601 numMergedOcc 0
53 mol 119 unq 2 iso 1 dist 6.18601 8.95212 4.39676 10.9871 10.1813 6.99446 13.9919 9.22558 6.20019 9.87172 numMergedOcc 0
54 mol 133 unq 0 iso 0 dist 7.24514 8.26547 5.03174 5.61668 10.2995 9.05342 8.22656 6.65743 4.88025 6.82262 numMergedOcc 0
55 mol 133 unq 0 iso 1 dist 6.82262 9.05342 4.88025 5.61668 8.22656 8.26547 10.2995 6.65743 5.03174 7.24514 numMergedOcc 0
56 mol 134 unq 0 iso 0 dist 8.94367 7.21868 8.06642 5.49782 6.37586 7.93372 9.86662 6.81259 4.00092 9.71307 numMergedOcc 0
57 mol 134 unq 0 iso 1 dist 9.71307 7.93372 4.00092 5.49782 9.86662 7.21868 6.37586 6.81259 8.06642 8.94367 numMergedOcc 0
58 mol 134 unq 1 iso 0 dist 8.94367 9.33094 7.41373 6.81259 9.86662 8.69531 6.37586 5.49782 10.8635 9.71307 numMergedOcc 0
59 mol 134 unq 1 iso 1 dist 9.71307 8.69531 10.8635 6.81259 6.37586 9.33094 9.86662 5.49782 7.41373 8.94367 numMergedOcc 0
60 mol 134 unq 2 iso 0 dist 6.37586 7.93372 8.06642 5.49782 8.94367 7.21868 9.71307 6.81259 4.00092 9.86662 numMergedOcc 0
61 mol 134 unq 2 iso 1 dist 9.86662 7.21868 4.00092 5.49782 9.71307 7.93372 8.94367 6.81259 8.06642 6.37586 numMergedOcc 0
62 mol 134 unq 3 iso 0 dist 6.37586 9.33094 10.8635 6.81259 9.71307 8.69531 8.94367 5.49782 7.41373 9.86662 numMergedOcc 0
63 mol 134 unq 3 iso 1 dist 9.86662 8.69531 7.41373 6.81259 8.94367 9.33094 9.71307 5.49782 10.8635 6.37586 numMergedOcc 0
64 mol 134 unq 4 iso 0 dist 6.49416 9.33094 12.3479 6.81259 12.5075 8.69531 8.94367 8.80819 7.41373 9.86662 numMergedOcc 0
65 mol 134 unq 4 iso 1 dist 9.86662 8.69531 7.41373 6.81259 8.94367 9.33094 12.5075 8.80819 12.3479 6.49416 numMergedOcc 0
66 mol 134 unq 5 iso 0 dist 6.49416 9.33094 12.3479 6.81259 12.5075 8.69531 6.37586 5.00817 10.8635 9.71307 numMergedOcc 0
67 mol 134 unq 5 iso 1 dist 9.71307 8.69531 10.8635 6.81259 6.37586 9.33094 12.5075 5.00817 12.3479 6.49416 numMergedOcc 0
68 mol 142 unq 0 iso 0 dist 9.2313 7.81207 4.67662 5.32922 5.31024 6.14151 7.73169 5.50998 5.81599 7.26382 numMergedOcc 0
69 mol 142 unq 0 iso 1 dist 7.26382 6.14151 5.81599 5.32922 7.73169 7.81207 5.31024 5.50998 4.67662 9.2313 numMergedOcc 0
70 mol 142 unq 1 iso 0 dist 5.31024 6.14151 4.67662 5.32922 9.2313 7.81207 7.26382 5.50998 5.81599 7.73169 numMergedOcc 0
71 mol 142 unq 1 iso 1 dist 7.73169 7.81207 5.81599 5.32922 7.26382 6.14151 9.2313 5.50998 4.67662 5.31024 numMergedOcc 0
72 mol 142 unq 2 iso 0 dist 5.31024 6.14151 4.67662 5.32922 9.2313 7.81207 11.0824 11.1395 11.1 8.96657 numMergedOcc 0
73 mol 142 unq 2 iso 1 dist 8.96657 7.81207 11.1 5.32922 11.0824 6.14151 9.2313 11.1395 4.67662 5.31024 numMergedOcc 0
74 mol 142 unq 1 iso 0 dist 7.26382 6.14151 5.81599 5.32922 7.73169 7.81207 11.0824 5.92693 11.1 8.96657 numMergedOcc 0
75 mol 142 unq 1 iso 1 dist 8.96657 7.81207 11.1 5.32922 11.0824 6.14151 7.73169 5.92693 5.81599 7.26382 numMergedOcc 0
76 mol 152 unq 0 iso 0 dist 5.87555 6.70693 4.94983 7.65448 10.399 6.59889 6.70283 5.42328 5.39112 8.56324 numMergedOcc 0
77 mol 152 unq 0 iso 1 dist 8.56324 6.59889 5.39112 7.65448 6.70283 6.70693 10.399 5.42328 4.94983 5.87555 numMergedOcc 0
78 mol 152 unq 1 iso 0 dist 8.56324 6.59889 5.39112 7.65448 6.70283 6.70693 14.1618 6.4896 9.67475 8.67331 numMergedOcc 0
79 mol 152 unq 1 iso 1 dist 8.67331 6.70693 9.67475 7.65448 14.1618 6.59889 6.70283 6.4896 5.39112 8.56324 numMergedOcc 0
80 mol 224 unq 0 iso 0 dist 6.65832 6.99769 5.76843 6.77699 6.60589 8.79428 10.103 5.0744 7.05804 6.57273 numMergedOcc 0
81 mol 224 unq 0 iso 1 dist 6.57273 8.79428 7.05804 6.77699 10.103 6.99769 6.60589 5.0744 5.76843 6.65832 numMergedOcc 0
82 mol 224 unq 1 iso 0 dist 6.65832 6.99769 5.76843 11.328 9.16166 6.8692 10.103 5.0744 7.05804 5.78342 numMergedOcc 0
83 mol 224 unq 1 iso 1 dist 5.78342 6.8692 7.05804 11.328 10.103 6.99769 9.16166 5.0744 5.76843 6.65832 numMergedOcc 0
84 mol 224 unq 2 iso 0 dist 6.65832 6.99769 5.76843 11.328 9.16166 6.8692 10.9745 6.91102 4.54188 5.81334 numMergedOcc 0
85 mol 224 unq 2 iso 1 dist 5.81334 6.8692 4.54188 11.328 10.9745 6.99769 9.16166 6.91102 5.76843 6.65832 numMergedOcc 0
86 mol 224 unq 1 iso 0 dist 6.57273 8.79428 7.05804 8.49799 5.78342 6.8692 6.60589 5.0744 5.76843 9.16166 numMergedOcc 0
87 mol 224 unq 1 iso 1 dist 9.16166 6.8692 5.76843 8.49799 6.60589 8.79428 5.78342 5.0744 7.05804 6.57273 numMergedOcc 0
88 mol 224 unq 2 iso 0 dist 6.57273 8.79428 7.05804 8.49799 5.78342 6.8692 10.5128 5.60236 4.54188 5.81334 numMergedOcc 0
89 mol 224 unq 2 iso 1 dist 5.81334 6.8692 4.54188 8.49799 10.5128 8.79428 5.78342 5.60236 7.05804 6.57273 numMergedOcc 0
90 mol 224 unq 3 iso 0 dist 6.60589 8.79428 5.76843 8.49799 9.16166 6.8692 6.57273 5.0744 7.05804 5.78342 numMergedOcc 0
91 mol 224 unq 3 iso 1 dist 5.78342 6.8692 7.05804 8.49799 6.57273 8.79428 9.16166 5.0744 5.76843 6.60589 numMergedOcc 0
92 mol 224 unq 4 iso 0 dist 6.60589 8.79428 5.76843 8.49799 9.16166 6.8692 10.5128 6.91102 4.54188 5.81334 numMergedOcc 0
93 mol 224 unq 4 iso 1 dist 5.81334 6.8692 4.54188 8.49799 10.5128 8.79428 9.16166 6.91102 5.76843 6.60589 numMergedOcc 0
94 mol 227 unq 0 iso 0 dist 8.65997 6.91318 5.0317 5.22356 7.22101 5.23634 10.8157 4.39704 5.83175 7.09863 numMergedOcc 0
95 mol 227 unq 0 iso 1 dist 7.09863 5.23634 5.83175 5.22356 10.8157 6.91318 7.22101 4.39704 5.0317 8.65997 numMergedOcc 0
96 mol 229 unq 0 iso 0 dist 8.22528 7.27993 5.70473 7.0298 11.7165 6.95201 11.6115 8.36584 4.61227 9.87838 numMergedOcc 0
97 mol 229 unq 0 iso 1 dist 9.87838 6.95201 4.61227 7.0298 11.6115 7.27993 11.7165 8.36584 5.70473 8.22528 numMergedOcc 0
98 mol 229 unq 1 iso 0 dist 7.03423 7.27993 7.22525 7.0298 11.4362 6.95201 11.6115 9.5716 4.61227 9.87838 numMergedOcc 0
99 mol 229 unq 1 iso 1 dist 9.87838 6.95201 4.61227 7.0298 11.6115 7.27993 11.4362 9.5716 7.22525 7.03423 numMergedOcc 0
100 mol 238 unq 0 iso 0 dist 5.72887 9.72188 7.06793 15.7907 14.6111 9.12776 19.5656 17.126 10.3162 7.31233 numMergedOcc 0
101 mol 238 unq 0 iso 1 dist 7.31233 9.12776 10.3162 15.7907 19.5656 9.72188 14.6111 17.126 7.06793 5.72887 numMergedOcc 0
102 mol 259 unq 0 iso 0 dist 8.53687 9.07743 6.73882 4.69778 10.5767 7.66153 8.13497 10.582 8.8603 7.88519 numMergedOcc 0
103 mol 259 unq 0 iso 1 dist 7.88519 7.66153 8.8603 4.69778 8.13497 9.07743 10.5767 10.582 6.73882 8.53687 numMergedOcc 0
104 mol 259 unq 1 iso 0 dist 8.53687 9.07743 6.73882 4.69778 10.5767 7.66153 9.95973 10.4756 5.8801 7.84554 numMergedOcc 0
105 mol 259 unq 1 iso 1 dist 7.84554 7.66153 5.8801 4.69778 9.95973 9.07743 10.5767 10.4756 6.73882 8.53687 numMergedOcc 0
106 mol 259 unq 2 iso 0 dist 8.53687 9.07743 6.73882 4.69778 10.5767 7.66153 10.3935 15.7715 11.8896 7.46176 numMergedOcc 0
107 mol 259 unq 2 iso 1 dist 7.46176 7.66153 11.8896 4.69778 10.3935 9.07743 10.5767 15.7715 6.73882 8.53687 numMergedOcc 0
108 mol 259 unq 3 iso 0 dist 8.53687 9.07743 6.73882 4.69778 10.5767 7.66153 12.6839 12.5247 5.81576 9.18903 numMergedOcc 0
109 mol 259 unq 3 iso 1 dist 9.18903 7.66153 5.81576 4.69778 12.6839 9.07743 10.5767 12.5247 6.73882 8.53687 numMergedOcc 0
110 mol 259 unq 4 iso 0 dist 8.13497 9.07743 8.8603 4.69778 7.88519 7.66153 9.95973 4.86771 5.8801 7.84554 numMergedOcc 0
111 mol 259 unq 4 iso 1 dist 7.84554 7.66153 5.8801 4.69778 9.95973 9.07743 7.88519 4.86771 8.8603 8.13497 numMergedOcc 0
112 mol 259 unq 5 iso 0 dist 8.13497 9.07743 8.8603 4.69778 7.88519 7.66153 10.3935 6.96053 11.8896 7.46176 numMergedOcc 0
113 mol 259 unq 5 iso 1 dist 7.46176 7.66153 11.8896 4.69778 10.3935 9.07743 7.88519 6.96053 8.8603 8.13497 numMergedOcc 0
114 mol 259 unq 6 iso 0 dist 8.13497 9.07743 8.8603 4.69778 7.88519 7.66153 12.6839 10.4881 5.81576 9.18903 numMergedOcc 0
115 mol 259 unq 6 iso 1 dist 9.18903 7.66153 5.81576 4.69778 12.6839 9.07743 7.88519 10.4881 8.8603 8.13497 numMergedOcc 0
116 mol 259 unq 7 iso 0 dist 8.13497 9.46361 12.2293 6.96053 10.3935 6.95511 7.88519 4.69778 11.6988 7.46176 numMergedOcc 0
117 mol 259 unq 7 iso 1 dist 7.46176 6.95511 11.6988 6.96053 7.88519 9.46361 10.3935 4.69778 12.2293 8.13497 numMergedOcc 0
118 mol 259 unq 6 iso 0 dist 7.46176 5.85442 10.067 9.98105 12.0576 6.9899 11.858 12.5353 7.09907 5.30224 numMergedOcc 0
119 mol 259 unq 6 iso 1 dist 5.30224 6.9899 7.09907 9.98105 11.858 5.85442 12.0576 12.5353 10.067 7.46176 numMergedOcc 0
