0 mol 16 unq 0 iso 0 dist 6.31718 7.63133 10.8455 6.92781 5.05803 12.5273 10.454 15.6697 6.56335 16.8689 numMergedOcc 0
1 mol 19 unq 0 iso 0 dist 8.4674 4.54938 7.67038 5.80928 4.51865 6.864 5.18512 10.1882 6.92532 9.47529 numMergedOcc 0
2 mol 19 unq 1 iso 0 dist 8.4674 7.82074 10.3915 5.80928 4.51865 11.0366 5.18512 10.1882 6.36455 9.47529 numMergedOcc 0
3 mol 19 unq 2 iso 0 dist 4.54938 7.82074 5.03957 7.34551 7.20519 12.1187 5.18512 6.92532 6.36455 12.3486 numMergedOcc 0
4 mol 19 unq 3 iso 0 dist 4.54938 7.82074 5.03957 5.80928 6.864 11.0366 5.18512 6.92532 6.36455 9.47529 numMergedOcc 0
5 mol 19 unq 4 iso 0 dist 4.51865 6.864 7.67038 5.80928 8.4674 4.54938 9.47529 10.1882 6.92532 5.18512 numMergedOcc 0
6 mol 43 unq 0 iso 0 dist 6.20293 5.73819 5.06502 8.13395 8.80331 10.5523 5.48048 10.0649 8.44903 7.05402 numMergedOcc 0
7 mol 43 unq 1 iso 0 dist 6.20293 8.80331 8.13395 5.06502 5.73819 10.5523 9.06158 8.60739 9.93832 5.64171 numMergedOcc 0
8 mol 43 unq 2 iso 0 dist 6.20293 8.80331 8.13395 6.45462 8.93915 14.7803 9.06158 8.60739 9.93832 11.3891 numMergedOcc 0
9 mol 45 unq 0 iso 0 dist 7.2846 6.43774 5.24762 8.81358 7.58835 11.2563 5.73693 9.44459 6.06454 11.6164 numMergedOcc 0
10 mol 58 unq 0 iso 0 dist 9.4099 6.64012 6.47414 10.6169 9.55426 13.4544 6.37648 12.5444 7.27383 15.935 numMergedOcc 0
11 mol 60 unq 0 iso 0 dist 6.65595 8.90863 6.54743 4.73512 9.25011 10.0828 13.0114 10.0962 8.82176 11.343 numMergedOcc 0
12 mol 60 unq 1 iso 0 dist 6.65595 8.90863 6.54743 10.6819 6.43294 11.5843 13.0114 10.0962 8.82176 9.62257 numMergedOcc 0
13 mol 60 unq 2 iso 0 dist 6.65595 8.90863 6.54743 8.93946 8.52121 12.4757 13.0114 10.0962 8.82176 9.79058 numMergedOcc 0
14 mol 60 unq 3 iso 0 dist 6.43294 8.33063 10.1562 10.6819 6.65595 16.4714 9.62257 10.0962 9.96399 13.0114 numMergedOcc 0
15 mol 60 unq 4 iso 0 dist 6.43294 8.33063 10.1562 11.3621 9.25011 17.3965 9.62257 10.0962 9.96399 11.343 numMergedOcc 0
16 mol 60 unq 5 iso 0 dist 6.43294 8.33063 10.1562 5.51199 8.52121 13.1051 9.62257 10.0962 9.96399 9.79058 numMergedOcc 0
17 mol 60 unq 6 iso 0 dist 6.43294 8.7531 5.67502 10.6819 6.65595 11.1899 9.62257 10.0962 7.55695 13.0114 numMergedOcc 0
18 mol 60 unq 7 iso 0 dist 6.43294 8.7531 5.67502 11.3621 9.25011 12.4656 9.62257 10.0962 7.55695 11.343 numMergedOcc 0
19 mol 60 unq 8 iso 0 dist 6.43294 8.7531 5.67502 5.51199 8.52121 11.6311 9.62257 10.0962 7.55695 9.79058 numMergedOcc 0
20 mol 73 unq 0 iso 0 dist 9.96396 6.19304 5.4148 15.7123 9.38498 10.2049 8.26458 7.04044 8.73253 15.7304 numMergedOcc 0
21 mol 73 unq 1 iso 0 dist 9.96396 6.19304 5.4148 12.016 9.75218 11.6369 8.26458 7.04044 8.73253 8.35241 numMergedOcc 0
22 mol 73 unq 2 iso 0 dist 9.96396 8.70481 14.9342 15.7123 9.38498 20.257 14.8866 16.8706 8.85586 23.7349 numMergedOcc 0
23 mol 73 unq 3 iso 0 dist 9.96396 8.70481 14.9342 15.7123 9.38498 20.257 8.05119 12.4407 7.11 20.464 numMergedOcc 0
24 mol 73 unq 4 iso 0 dist 9.96396 8.70481 14.9342 12.016 9.75218 10.1207 14.8866 16.8706 8.85586 10.6419 numMergedOcc 0
25 mol 73 unq 5 iso 0 dist 9.96396 8.70481 14.9342 12.016 9.75218 10.1207 8.05119 12.4407 7.11 11.2112 numMergedOcc 0
26 mol 85 unq 0 iso 0 dist 7.97049 6.19965 5.42586 6.9948 7.47541 7.66905 7.91778 12.3486 7.33422 10.121 numMergedOcc 0
27 mol 85 unq 1 iso 0 dist 7.47541 7.66905 5.42586 6.9948 7.97049 6.19965 10.121 12.3486 7.33422 7.91778 numMergedOcc 0
28 mol 85 unq 2 iso 0 dist 7.47541 7.97049 6.9948 5.42586 7.66905 6.19965 6.37974 11.2808 7.1589 5.08358 numMergedOcc 0
29 mol 85 unq 3 iso 0 dist 7.47541 7.97049 6.9948 6.87425 5.73196 11.2656 6.37974 11.2808 7.1589 12.9551 numMergedOcc 0
30 mol 85 unq 4 iso 0 dist 6.19965 7.95579 4.26409 5.42586 7.97049 11.3023 5.08358 7.1589 8.00777 6.37974 numMergedOcc 0
31 mol 85 unq 5 iso 0 dist 7.66905 7.95579 10.7229 5.42586 7.47541 11.3023 5.08358 11.2808 8.00777 6.37974 numMergedOcc 0
32 mol 85 unq 6 iso 0 dist 7.66905 7.95579 10.7229 10.1164 5.73196 15.309 5.08358 11.2808 8.00777 12.9551 numMergedOcc 0
33 mol 85 unq 7 iso 0 dist 7.66905 6.19965 6.9948 5.42586 7.47541 7.97049 5.08358 11.2808 7.1589 6.37974 numMergedOcc 0
34 mol 85 unq 8 iso 0 dist 7.66905 6.19965 6.9948 10.1164 5.73196 11.2656 5.08358 11.2808 7.1589 12.9551 numMergedOcc 0
35 mol 100 unq 0 iso 0 dist 6.65086 7.47343 8.8807 5.88134 9.60661 12.0662 14.9392 17.8663 9.00544 18.942 numMergedOcc 0
36 mol 100 unq 1 iso 0 dist 6.65086 7.47343 8.8807 5.88134 9.60661 12.0662 12.6602 12.6061 7.12017 14.8903 numMergedOcc 0
37 mol 100 unq 2 iso 0 dist 6.56369 7.47343 12.6515 5.88134 9.35224 12.0662 14.9392 20.2183 9.00544 18.942 numMergedOcc 0
38 mol 100 unq 3 iso 0 dist 6.56369 7.47343 12.6515 5.88134 9.35224 12.0662 12.6602 18.4011 7.12017 14.8903 numMergedOcc 0
39 mol 115 unq 0 iso 0 dist 9.33865 6.11741 8.02349 7.69052 5.83991 7.88312 6.08806 10.9766 5.74857 7.21418 numMergedOcc 0
40 mol 115 unq 1 iso 0 dist 9.33865 5.83991 7.69052 8.02349 6.11741 7.88312 6.4497 10.9734 5.72642 7.3094 numMergedOcc 0
41 mol 115 unq 2 iso 0 dist 5.83991 7.88312 8.02349 7.69052 9.33865 6.11741 7.21418 10.9766 5.74857 6.08806 numMergedOcc 0
42 mol 115 unq 3 iso 0 dist 6.11741 7.88312 7.69052 8.02349 9.33865 5.83991 7.3094 10.9734 5.72642 6.4497 numMergedOcc 0
43 mol 133 unq 0 iso 0 dist 8.00618 6.29155 11.965 8.18495 7.11802 13.268 5.74088 10.5656 6.76699 8.28698 numMergedOcc 0
44 mol 134 unq 0 iso 0 dist 8.94367 6.49416 8.80819 6.81259 9.86662 12.5075 8.46636 13.9396 5.53031 15.2647 numMergedOcc 0
45 mol 134 unq 1 iso 0 dist 6.37586 8.94367 5.49782 6.81259 9.71307 9.86662 9.4027 10.873 8.20836 5.12325 numMergedOcc 0
46 mol 134 unq 2 iso 0 dist 6.37586 6.49416 5.00817 6.81259 9.71307 12.5075 8.46636 10.1537 5.53031 15.2647 numMergedOcc 0
47 mol 134 unq 3 iso 0 dist 6.49416 8.94367 8.80819 5.00526 6.54501 11.9139 9.4027 13.846 8.20836 13.1292 numMergedOcc 0
48 mol 134 unq 4 iso 0 dist 9.71307 9.86662 5.49782 6.81259 6.37586 8.94367 5.12325 10.873 8.20836 9.4027 numMergedOcc 0
49 mol 142 unq 0 iso 0 dist 5.31024 9.2313 5.32922 5.50998 7.26382 7.73169 12.6057 12.432 9.17106 8.38032 numMergedOcc 0
50 mol 142 unq 1 iso 0 dist 7.26382 7.73169 5.32922 5.50998 5.31024 9.2313 8.38032 12.432 9.17106 12.6057 numMergedOcc 0
51 mol 152 unq 0 iso 0 dist 8.87437 5.87555 5.49936 5.42328 7.16148 6.70283 5.70788 13.1536 8.28642 9.35627 numMergedOcc 0
52 mol 152 unq 1 iso 0 dist 8.87437 5.87555 5.49936 5.54906 8.05741 8.67331 5.70788 13.1536 8.28642 11.2078 numMergedOcc 0
53 mol 152 unq 2 iso 0 dist 6.70283 5.87555 5.42328 7.65448 8.56324 10.399 5.59336 10.4911 8.35555 7.2238 numMergedOcc 0
54 mol 152 unq 3 iso 0 dist 6.70283 5.87555 5.42328 5.49936 7.16148 8.87437 5.59336 10.4911 8.35555 10.9728 numMergedOcc 0
55 mol 152 unq 4 iso 0 dist 6.70283 8.56324 7.65448 5.42328 5.87555 10.399 9.35627 8.28642 9.77552 5.70788 numMergedOcc 0
56 mol 152 unq 5 iso 0 dist 6.70283 8.56324 7.65448 6.4896 8.67331 14.1618 9.35627 8.28642 9.77552 11.2078 numMergedOcc 0
57 mol 152 unq 6 iso 0 dist 7.16148 8.87437 5.42328 10.6875 8.56324 10.399 10.9728 10.4911 8.35555 7.2238 numMergedOcc 0
58 mol 152 unq 7 iso 0 dist 7.16148 8.87437 5.42328 5.49936 6.70283 5.87555 10.9728 10.4911 8.35555 5.59336 numMergedOcc 0
59 mol 152 unq 8 iso 0 dist 7.16148 8.56324 10.6875 5.42328 8.87437 10.399 9.35627 13.1536 9.77552 5.70788 numMergedOcc 0
60 mol 152 unq 9 iso 0 dist 7.16148 8.56324 10.6875 6.4896 8.05741 14.1618 9.35627 13.1536 9.77552 11.2078 numMergedOcc 0
61 mol 152 unq 10 iso 0 dist 7.16148 6.70283 5.49936 5.42328 8.87437 5.87555 9.35627 13.1536 8.28642 5.70788 numMergedOcc 0
62 mol 152 unq 11 iso 0 dist 7.16148 6.70283 5.49936 6.4896 8.05741 8.67331 9.35627 13.1536 8.28642 11.2078 numMergedOcc 0
63 mol 152 unq 12 iso 0 dist 8.67331 5.87555 5.54906 5.49936 8.05741 8.87437 5.59336 13.0858 8.35555 10.9728 numMergedOcc 0
64 mol 152 unq 13 iso 0 dist 8.05741 8.87437 5.54906 5.49936 8.67331 5.87555 10.9728 13.0858 8.35555 5.59336 numMergedOcc 0
65 mol 152 unq 14 iso 0 dist 8.05741 8.67331 5.49936 5.54906 8.87437 5.87555 11.2078 13.1536 8.28642 5.70788 numMergedOcc 0
66 mol 152 unq 15 iso 0 dist 8.05741 8.67331 5.49936 6.4896 7.16148 6.70283 11.2078 13.1536 8.28642 9.35627 numMergedOcc 0
67 mol 181 unq 0 iso 0 dist 5.98885 9.09537 10.1912 8.88798 9.1374 15.0228 5.93488 6.51749 7.20392 13.8722 numMergedOcc 0
68 mol 181 unq 1 iso 0 dist 5.98885 9.09537 10.1912 5.16002 9.15386 12.9862 5.93488 6.51749 7.20392 7.64267 numMergedOcc 0
69 mol 186 unq 0 iso 0 dist 8.87694 7.54065 5.74635 9.50685 9.09754 10.7914 8.90184 6.85302 7.20574 4.37002 numMergedOcc 0
70 mol 186 unq 1 iso 0 dist 8.87694 9.09754 9.50685 5.74635 7.54065 10.7914 9.97575 15.9107 8.64409 12.7155 numMergedOcc 0
71 mol 186 unq 2 iso 0 dist 8.87694 9.09754 9.50685 14.9058 9.70748 18.6929 9.97575 15.9107 8.64409 24.2168 numMergedOcc 0
72 mol 227 unq 0 iso 0 dist 7.22101 8.65997 5.22356 4.39704 7.09863 10.8157 11.0628 8.38865 5.4694 12.9587 numMergedOcc 0
73 mol 227 unq 1 iso 0 dist 7.22101 7.55216 12.4689 4.39704 7.09863 10.0334 10.6244 16.0894 5.87815 11.2778 numMergedOcc 0
74 mol 234 unq 0 iso 0 dist 6.56247 9.45496 5.88703 6.29886 8.34494 12.9605 5.63086 8.24186 7.5366 11.7705 numMergedOcc 0
75 mol 234 unq 1 iso 0 dist 6.56247 9.45496 5.88703 7.82322 9.36357 6.7625 5.63086 8.24186 7.5366 5.6819 numMergedOcc 0
76 mol 234 unq 2 iso 0 dist 9.36357 6.7625 5.88703 12.1694 8.34494 12.9605 5.6819 8.24186 7.5366 11.7705 numMergedOcc 0
77 mol 234 unq 3 iso 0 dist 9.36357 6.7625 5.88703 7.82322 6.56247 9.45496 5.6819 8.24186 7.5366 5.63086 numMergedOcc 0
78 mol 234 unq 4 iso 0 dist 9.45496 6.56247 5.88703 7.82322 6.7625 9.36357 5.63086 7.5366 8.24186 5.6819 numMergedOcc 0
79 mol 234 unq 5 iso 0 dist 6.7625 9.36357 5.88703 7.82322 9.45496 6.56247 5.6819 7.5366 8.24186 5.63086 numMergedOcc 0
80 mol 236 unq 0 iso 0 dist 8.03456 9.81562 7.28249 5.79505 6.84306 7.68742 7.22918 11.9847 8.50331 9.05842 numMergedOcc 0
81 mol 236 unq 1 iso 0 dist 8.03456 9.81562 7.28249 9.90963 9.99038 6.27581 7.22918 11.9847 8.50331 7.00028 numMergedOcc 0
82 mol 236 unq 2 iso 0 dist 8.03456 9.81562 7.28249 6.96005 9.78037 13.499 7.22918 11.9847 8.50331 11.7392 numMergedOcc 0
83 mol 236 unq 3 iso 0 dist 8.03456 9.81562 7.28249 14.2337 8.35971 11.2141 7.22918 11.9847 8.50331 16.3568 numMergedOcc 0
84 mol 236 unq 4 iso 0 dist 6.84306 7.68742 7.28249 5.79505 8.03456 9.81562 9.05842 11.9847 8.50331 7.22918 numMergedOcc 0
85 mol 236 unq 5 iso 0 dist 6.84306 7.68742 7.28249 11.3368 9.99038 6.27581 9.05842 11.9847 8.50331 7.00028 numMergedOcc 0
86 mol 236 unq 6 iso 0 dist 6.84306 7.68742 7.28249 11.8739 9.78037 13.499 9.05842 11.9847 8.50331 11.7392 numMergedOcc 0
87 mol 236 unq 7 iso 0 dist 6.84306 7.68742 7.28249 14.7998 8.35971 11.2141 9.05842 11.9847 8.50331 16.3568 numMergedOcc 0
88 mol 236 unq 8 iso 0 dist 9.99038 6.27581 7.28249 9.90963 8.03456 9.81562 7.00028 11.9847 8.50331 7.22918 numMergedOcc 0
89 mol 236 unq 9 iso 0 dist 9.99038 6.27581 7.28249 11.3368 6.84306 7.68742 7.00028 11.9847 8.50331 9.05842 numMergedOcc 0
90 mol 236 unq 10 iso 0 dist 9.99038 6.27581 7.28249 11.1557 9.78037 13.499 7.00028 11.9847 8.50331 11.7392 numMergedOcc 0
91 mol 236 unq 11 iso 0 dist 9.99038 6.27581 7.28249 10.7497 8.35971 11.2141 7.00028 11.9847 8.50331 16.3568 numMergedOcc 0
92 mol 252 unq 0 iso 0 dist 8.1148 8.33025 6.0987 8.41807 8.1715 9.2288 11.056 6.53679 7.50201 5.23748 numMergedOcc 0
93 mol 252 unq 1 iso 0 dist 8.1715 9.2288 6.0987 8.41807 8.1148 8.33025 5.23748 6.53679 7.50201 11.056 numMergedOcc 0
94 mol 252 unq 2 iso 0 dist 8.33025 8.1148 6.0987 8.41807 9.2288 8.1715 9.32326 10.7615 6.11473 5.72783 numMergedOcc 0
95 mol 252 unq 3 iso 0 dist 8.33025 8.1148 6.0987 8.41807 9.2288 8.1715 5.89666 12.0482 8.47784 10.672 numMergedOcc 0
96 mol 252 unq 4 iso 0 dist 8.33025 8.1148 6.0987 8.41807 9.2288 8.1715 11.056 7.50201 6.53679 5.23748 numMergedOcc 0
97 mol 252 unq 5 iso 0 dist 8.33025 8.1148 6.0987 14.9102 7.19638 10.5136 9.32326 10.7615 6.11473 13.9054 numMergedOcc 0
98 mol 252 unq 6 iso 0 dist 8.33025 8.1148 6.0987 14.9102 7.19638 10.5136 5.89666 12.0482 8.47784 18.2014 numMergedOcc 0
99 mol 252 unq 7 iso 0 dist 8.33025 8.1148 6.0987 14.9102 7.19638 10.5136 11.056 7.50201 6.53679 7.63376 numMergedOcc 0
100 mol 252 unq 8 iso 0 dist 8.33025 7.19638 14.9102 6.0987 8.1148 10.5136 5.25252 12.322 6.86945 6.28227 numMergedOcc 0
101 mol 252 unq 9 iso 0 dist 9.2288 8.1715 6.0987 8.41807 8.33025 8.1148 5.72783 10.7615 6.11473 9.32326 numMergedOcc 0
102 mol 252 unq 10 iso 0 dist 9.2288 8.1715 6.0987 8.41807 8.33025 8.1148 10.672 12.0482 8.47784 5.89666 numMergedOcc 0
103 mol 252 unq 11 iso 0 dist 9.2288 8.1715 6.0987 8.41807 8.33025 8.1148 5.23748 7.50201 6.53679 11.056 numMergedOcc 0
104 mol 252 unq 12 iso 0 dist 9.2288 8.1715 6.0987 11.7918 7.19638 10.5136 5.72783 10.7615 6.11473 13.9054 numMergedOcc 0
105 mol 252 unq 13 iso 0 dist 9.2288 8.1715 6.0987 11.7918 7.19638 10.5136 10.672 12.0482 8.47784 18.2014 numMergedOcc 0
106 mol 252 unq 14 iso 0 dist 9.2288 8.1715 6.0987 11.7918 7.19638 10.5136 5.23748 7.50201 6.53679 7.63376 numMergedOcc 0
107 mol 252 unq 15 iso 0 dist 9.2288 7.19638 11.7918 6.0987 8.1715 10.5136 5.25252 12.2615 6.86945 6.28227 numMergedOcc 0
108 mol 253 unq 0 iso 0 dist 8.31064 6.73034 8.02948 7.25988 7.32223 11.6434 6.89124 13.1441 9.66465 10.4713 numMergedOcc 0
109 mol 259 unq 0 iso 0 dist 7.88519 7.46176 6.96053 4.69778 8.13497 10.3935 5.60748 10.5803 8.55558 6.1686 numMergedOcc 0
110 mol 272 unq 0 iso 0 dist 8.46116 9.97651 8.12676 5.40809 8.33638 13.2494 4.86504 8.46061 9.64269 8.7909 numMergedOcc 0
