0 mol 16 unq 0 iso 0 dist 7.63133 5.46498 5.32694 6.56335 10.454 6.70071 10.8455 6.31718 10.9143 15.6697 numMergedOcc 0
1 mol 16 unq 1 iso 0 dist 7.63133 8.71745 10.4155 6.56335 10.454 4.50891 10.8455 6.31718 16.4009 15.6697 numMergedOcc 0
2 mol 19 unq 0 iso 0 dist 4.54938 7.20519 7.34551 6.92532 5.18512 12.3486 7.67038 8.4674 10.4091 10.1882 numMergedOcc 0
3 mol 19 unq 1 iso 0 dist 4.54938 7.20519 7.34551 6.92532 5.18512 12.3486 5.03957 7.82074 12.1187 6.36455 numMergedOcc 0
4 mol 19 unq 2 iso 0 dist 4.54938 6.864 5.80928 6.92532 5.18512 9.47529 7.67038 8.4674 4.51865 10.1882 numMergedOcc 0
5 mol 19 unq 3 iso 0 dist 4.54938 6.864 5.80928 6.92532 5.18512 9.47529 5.03957 7.82074 11.0366 6.36455 numMergedOcc 0
6 mol 19 unq 4 iso 0 dist 6.864 7.20519 7.07775 6.92532 9.47529 12.3486 7.67038 4.51865 10.4091 10.1882 numMergedOcc 0
7 mol 19 unq 5 iso 0 dist 6.864 4.54938 5.80928 6.92532 9.47529 5.18512 7.67038 4.51865 8.4674 10.1882 numMergedOcc 0
8 mol 24 unq 0 iso 0 dist 8.86116 8.38394 6.44287 6.72502 6.58998 6.59374 10.0952 6.86014 12.5077 10.7114 numMergedOcc 0
9 mol 24 unq 1 iso 0 dist 8.86116 6.86014 10.0952 6.60423 5.97304 6.00575 6.44287 8.38394 12.5077 9.0934 numMergedOcc 0
10 mol 43 unq 0 iso 0 dist 6.20293 5.73819 5.06502 8.60739 9.06158 5.64171 8.13395 8.80331 10.5523 9.93832 numMergedOcc 0
11 mol 43 unq 1 iso 0 dist 6.20293 8.93915 6.45462 8.60739 9.06158 11.3891 8.13395 8.80331 14.7803 9.93832 numMergedOcc 0
12 mol 45 unq 0 iso 0 dist 7.2846 7.58835 8.81358 9.44459 5.73693 11.6164 5.24762 6.43774 11.2563 6.06454 numMergedOcc 0
13 mol 73 unq 0 iso 0 dist 9.96396 9.38498 15.7123 7.04044 8.26458 15.7304 5.4148 6.19304 10.2049 8.73253 numMergedOcc 0
14 mol 73 unq 1 iso 0 dist 9.96396 9.38498 15.7123 7.04044 8.26458 15.7304 14.9342 8.70481 20.257 10.3244 numMergedOcc 0
15 mol 73 unq 2 iso 0 dist 9.96396 9.75218 12.016 7.04044 8.26458 8.35241 5.4148 6.19304 11.6369 8.73253 numMergedOcc 0
16 mol 73 unq 3 iso 0 dist 9.96396 9.75218 12.016 7.04044 8.26458 8.35241 14.9342 8.70481 10.1207 10.3244 numMergedOcc 0
17 mol 85 unq 0 iso 0 dist 7.97049 6.19965 5.42586 7.1589 6.37974 5.08358 6.9948 7.47541 7.66905 11.2808 numMergedOcc 0
18 mol 85 unq 1 iso 0 dist 6.19965 7.97049 5.42586 7.1589 5.08358 6.37974 4.26409 7.95579 11.3023 8.00777 numMergedOcc 0
19 mol 85 unq 2 iso 0 dist 6.19965 7.97049 5.42586 7.1589 5.08358 6.37974 6.9948 7.66905 7.47541 11.2808 numMergedOcc 0
20 mol 85 unq 3 iso 0 dist 6.19965 7.95579 4.26409 7.33422 7.91778 6.82174 5.42586 7.97049 11.3023 12.3486 numMergedOcc 0
21 mol 85 unq 4 iso 0 dist 6.19965 7.66905 6.9948 7.33422 7.91778 10.121 5.42586 7.97049 7.47541 12.3486 numMergedOcc 0
22 mol 85 unq 5 iso 0 dist 7.66905 7.95579 10.7229 7.33422 10.121 6.82174 5.42586 7.47541 11.3023 12.3486 numMergedOcc 0
23 mol 85 unq 6 iso 0 dist 7.66905 7.95579 10.7229 7.33422 10.121 6.82174 10.1164 5.73196 15.309 14.9249 numMergedOcc 0
24 mol 85 unq 7 iso 0 dist 7.66905 6.19965 6.9948 7.33422 10.121 7.91778 5.42586 7.47541 7.97049 12.3486 numMergedOcc 0
25 mol 85 unq 8 iso 0 dist 7.66905 6.19965 6.9948 7.33422 10.121 7.91778 10.1164 5.73196 11.2656 14.9249 numMergedOcc 0
26 mol 100 unq 0 iso 0 dist 7.47343 6.45675 5.33144 9.00544 14.9392 11.8512 8.8807 6.65086 10.1409 17.8663 numMergedOcc 0
27 mol 100 unq 1 iso 0 dist 7.47343 6.45675 5.33144 9.00544 14.9392 11.8512 12.6515 6.56369 11.8665 20.2183 numMergedOcc 0
28 mol 100 unq 2 iso 0 dist 7.47343 6.45675 5.33144 9.00544 14.9392 11.8512 13.887 9.30209 13.912 22.6977 numMergedOcc 0
29 mol 100 unq 3 iso 0 dist 7.47343 6.45675 5.33144 7.12017 12.6602 9.52882 8.8807 6.65086 10.1409 12.6061 numMergedOcc 0
30 mol 100 unq 4 iso 0 dist 7.47343 6.45675 5.33144 7.12017 12.6602 9.52882 12.6515 6.56369 11.8665 18.4011 numMergedOcc 0
31 mol 100 unq 5 iso 0 dist 7.47343 6.45675 5.33144 7.12017 12.6602 9.52882 13.887 9.30209 13.912 17.8494 numMergedOcc 0
32 mol 100 unq 6 iso 0 dist 7.47343 8.86688 10.1407 9.00544 14.9392 9.01214 8.8807 6.65086 14.9102 17.8663 numMergedOcc 0
33 mol 100 unq 7 iso 0 dist 7.47343 8.86688 10.1407 9.00544 14.9392 9.01214 12.6515 6.56369 13.6959 20.2183 numMergedOcc 0
34 mol 100 unq 8 iso 0 dist 7.47343 8.86688 10.1407 9.00544 14.9392 9.01214 13.887 9.30209 18.2109 22.6977 numMergedOcc 0
35 mol 100 unq 9 iso 0 dist 7.47343 8.86688 10.1407 7.12017 12.6602 14.8674 8.8807 6.65086 14.9102 12.6061 numMergedOcc 0
36 mol 100 unq 10 iso 0 dist 7.47343 8.86688 10.1407 7.12017 12.6602 14.8674 12.6515 6.56369 13.6959 18.4011 numMergedOcc 0
37 mol 100 unq 11 iso 0 dist 7.47343 8.86688 10.1407 7.12017 12.6602 14.8674 13.887 9.30209 18.2109 17.8494 numMergedOcc 0
38 mol 115 unq 0 iso 0 dist 5.83991 7.30858 10.8507 5.72642 6.4497 5.61704 7.69052 9.33865 13.8473 10.9734 numMergedOcc 0
39 mol 115 unq 1 iso 0 dist 5.83991 7.88312 8.02349 5.72642 6.4497 7.3094 7.69052 9.33865 6.11741 10.9734 numMergedOcc 0
40 mol 115 unq 2 iso 0 dist 6.11741 7.88312 7.69052 5.74857 6.08806 7.21418 8.02349 9.33865 5.83991 10.9766 numMergedOcc 0
41 mol 115 unq 3 iso 0 dist 7.88312 7.30858 11.5723 5.72642 7.3094 5.61704 7.69052 6.11741 13.8473 10.9734 numMergedOcc 0
42 mol 115 unq 4 iso 0 dist 7.88312 5.83991 8.02349 5.72642 7.3094 6.4497 7.69052 6.11741 9.33865 10.9734 numMergedOcc 0
43 mol 115 unq 5 iso 0 dist 7.88312 6.11741 7.69052 5.74857 7.21418 6.08806 11.5723 7.30858 13.8473 10.0289 numMergedOcc 0
44 mol 115 unq 6 iso 0 dist 7.88312 6.11741 7.69052 5.74857 7.21418 6.08806 8.02349 5.83991 9.33865 10.9766 numMergedOcc 0
45 mol 134 unq 0 iso 0 dist 6.54501 6.49416 5.00526 5.53031 5.35679 8.46636 5.79898 9.89303 9.93925 10.0513 numMergedOcc 0
46 mol 134 unq 1 iso 0 dist 8.94367 9.86662 6.81259 8.20836 9.4027 5.12325 5.49782 6.37586 9.71307 10.873 numMergedOcc 0
47 mol 134 unq 2 iso 0 dist 8.94367 9.86662 6.81259 8.20836 9.4027 5.12325 8.80819 6.49416 12.5075 13.846 numMergedOcc 0
48 mol 134 unq 3 iso 0 dist 6.49416 6.54501 5.00526 5.53031 8.46636 5.35679 8.80819 8.94367 11.9139 13.9396 numMergedOcc 0
49 mol 134 unq 4 iso 0 dist 6.49416 6.54501 5.00526 5.53031 8.46636 5.35679 5.00817 6.37586 9.5126 10.1537 numMergedOcc 0
50 mol 134 unq 5 iso 0 dist 9.86662 8.94367 6.81259 8.20836 5.12325 9.4027 5.49782 9.71307 6.37586 10.873 numMergedOcc 0
51 mol 142 unq 0 iso 0 dist 9.2313 7.73169 5.50998 9.17106 12.6057 8.38032 5.32922 5.31024 7.26382 12.432 numMergedOcc 0
52 mol 142 unq 1 iso 0 dist 9.2313 8.96657 11.1395 9.17106 12.6057 8.16815 5.32922 5.31024 11.0824 12.432 numMergedOcc 0
53 mol 142 unq 2 iso 0 dist 7.73169 9.2313 5.50998 9.17106 8.38032 12.6057 5.32922 7.26382 5.31024 12.432 numMergedOcc 0
54 mol 142 unq 3 iso 0 dist 7.73169 8.96657 5.92693 9.17106 8.38032 8.16815 5.32922 7.26382 11.0824 12.432 numMergedOcc 0
55 mol 152 unq 0 iso 0 dist 5.87555 6.70283 5.42328 8.28642 5.70788 9.35627 5.49936 8.87437 7.16148 13.1536 numMergedOcc 0
56 mol 152 unq 1 iso 0 dist 5.87555 8.67331 5.54906 8.28642 5.70788 11.2078 5.49936 8.87437 8.05741 13.1536 numMergedOcc 0
57 mol 152 unq 2 iso 0 dist 5.87555 8.87437 5.49936 8.35555 5.59336 10.9728 5.42328 6.70283 7.16148 10.4911 numMergedOcc 0
58 mol 152 unq 3 iso 0 dist 5.87555 8.87437 5.49936 8.35555 5.59336 10.9728 5.54906 8.67331 8.05741 13.0858 numMergedOcc 0
59 mol 152 unq 4 iso 0 dist 8.87437 5.87555 5.49936 8.35555 10.9728 5.59336 5.42328 7.16148 6.70283 10.4911 numMergedOcc 0
60 mol 152 unq 5 iso 0 dist 8.87437 5.87555 5.49936 8.35555 10.9728 5.59336 5.54906 8.05741 8.67331 13.0858 numMergedOcc 0
61 mol 152 unq 6 iso 0 dist 6.70283 5.87555 5.42328 8.28642 9.35627 5.70788 7.65448 8.56324 10.399 9.77552 numMergedOcc 0
62 mol 152 unq 7 iso 0 dist 6.70283 5.87555 5.42328 8.28642 9.35627 5.70788 5.49936 7.16148 8.87437 13.1536 numMergedOcc 0
63 mol 152 unq 8 iso 0 dist 6.70283 8.67331 6.4896 8.28642 9.35627 11.2078 7.65448 8.56324 14.1618 9.77552 numMergedOcc 0
64 mol 152 unq 9 iso 0 dist 6.70283 8.67331 6.4896 8.28642 9.35627 11.2078 5.49936 7.16148 8.05741 13.1536 numMergedOcc 0
65 mol 152 unq 10 iso 0 dist 8.67331 5.87555 5.54906 8.28642 11.2078 5.70788 5.49936 8.05741 8.87437 13.1536 numMergedOcc 0
66 mol 152 unq 11 iso 0 dist 8.67331 6.70283 6.4896 8.28642 11.2078 9.35627 5.49936 8.05741 7.16148 13.1536 numMergedOcc 0
67 mol 181 unq 0 iso 0 dist 9.1374 5.98885 8.88798 6.51749 13.8722 5.93488 13.2049 8.03334 10.7062 15.2991 numMergedOcc 0
68 mol 181 unq 1 iso 0 dist 9.1374 9.15386 12.1628 6.51749 13.8722 7.64267 13.2049 8.03334 14.9794 15.2991 numMergedOcc 0
69 mol 181 unq 2 iso 0 dist 5.98885 9.1374 8.88798 6.51749 5.93488 13.8722 10.1912 9.09537 15.0228 7.20392 numMergedOcc 0
70 mol 181 unq 3 iso 0 dist 5.98885 9.15386 5.16002 6.51749 5.93488 7.64267 10.1912 9.09537 12.9862 7.20392 numMergedOcc 0
71 mol 186 unq 0 iso 0 dist 8.87694 9.09754 9.50685 6.85302 8.90184 4.37002 5.74635 7.54065 10.7914 7.20574 numMergedOcc 0
72 mol 186 unq 1 iso 0 dist 8.87694 9.09754 9.50685 6.85302 8.90184 4.37002 14.9058 9.70748 18.6929 18.0414 numMergedOcc 0
73 mol 186 unq 2 iso 0 dist 8.87694 9.09754 9.50685 9.98215 12.8303 4.64235 5.74635 7.54065 10.7914 13.6209 numMergedOcc 0
74 mol 186 unq 3 iso 0 dist 8.87694 9.09754 9.50685 9.98215 12.8303 4.64235 14.9058 9.70748 18.6929 20.9635 numMergedOcc 0
75 mol 206 unq 0 iso 0 dist 9.774 8.02137 10.4 8.70977 9.9412 6.3188 5.63422 7.7366 11.1804 12.3357 numMergedOcc 0
76 mol 227 unq 0 iso 0 dist 7.22101 7.09863 4.39704 8.38865 11.0628 12.9587 6.99063 9.34734 10.4905 12.9778 numMergedOcc 0
77 mol 227 unq 1 iso 0 dist 7.22101 7.09863 4.39704 8.38865 11.0628 12.9587 5.22356 8.65997 10.8157 5.4694 numMergedOcc 0
78 mol 227 unq 2 iso 0 dist 7.22101 7.09863 4.39704 8.38865 11.0628 12.9587 10.8658 7.56888 11.0431 13.9676 numMergedOcc 0
79 mol 227 unq 3 iso 0 dist 7.22101 7.09863 4.39704 8.38865 11.0628 12.9587 12.4689 7.55216 10.0334 16.9219 numMergedOcc 0
80 mol 227 unq 4 iso 0 dist 7.22101 9.34734 6.99063 8.03442 10.5813 10.2525 4.39704 7.09863 10.4905 12.2278 numMergedOcc 0
81 mol 227 unq 5 iso 0 dist 7.22101 8.65997 5.22356 8.03442 10.5813 7.22396 4.39704 7.09863 10.8157 12.2278 numMergedOcc 0
82 mol 227 unq 6 iso 0 dist 7.22101 7.56888 10.8658 8.03442 10.5813 6.10296 4.39704 7.09863 11.0431 12.2278 numMergedOcc 0
83 mol 227 unq 7 iso 0 dist 7.22101 7.55216 12.4689 8.03442 10.5813 9.69537 4.39704 7.09863 10.0334 12.2278 numMergedOcc 0
84 mol 229 unq 0 iso 0 dist 7.03423 8.22528 5.57838 8.92743 9.62106 11.6847 6.84129 9.06952 13.2905 9.45972 numMergedOcc 0
85 mol 234 unq 0 iso 0 dist 6.56247 8.34494 6.29886 8.24186 5.63086 11.7705 5.88703 9.45496 12.9605 7.5366 numMergedOcc 0
86 mol 234 unq 1 iso 0 dist 6.56247 9.36357 7.82322 8.24186 5.63086 5.6819 5.88703 9.45496 6.7625 7.5366 numMergedOcc 0
87 mol 234 unq 2 iso 0 dist 9.36357 8.34494 12.1694 8.24186 5.6819 11.7705 5.88703 6.7625 12.9605 7.5366 numMergedOcc 0
88 mol 234 unq 3 iso 0 dist 9.36357 6.56247 7.82322 8.24186 5.6819 5.63086 5.88703 6.7625 9.45496 7.5366 numMergedOcc 0
89 mol 234 unq 4 iso 0 dist 9.45496 6.7625 7.82322 7.5366 5.63086 5.6819 5.88703 6.56247 9.36357 8.24186 numMergedOcc 0
90 mol 234 unq 5 iso 0 dist 6.7625 9.45496 7.82322 7.5366 5.6819 5.63086 5.88703 9.36357 6.56247 8.24186 numMergedOcc 0
91 mol 236 unq 0 iso 0 dist 9.81562 7.68742 5.79505 8.50331 7.22918 9.05842 7.28249 8.03456 6.84306 11.9847 numMergedOcc 0
92 mol 236 unq 1 iso 0 dist 9.81562 6.27581 9.90963 8.50331 7.22918 7.00028 7.28249 8.03456 9.99038 11.9847 numMergedOcc 0
93 mol 236 unq 2 iso 0 dist 7.68742 9.81562 5.79505 8.50331 9.05842 7.22918 7.28249 6.84306 8.03456 11.9847 numMergedOcc 0
94 mol 236 unq 3 iso 0 dist 7.68742 6.27581 11.3368 8.50331 9.05842 7.00028 7.28249 6.84306 9.99038 11.9847 numMergedOcc 0
95 mol 236 unq 4 iso 0 dist 6.27581 9.81562 9.90963 8.50331 7.00028 7.22918 7.28249 9.99038 8.03456 11.9847 numMergedOcc 0
96 mol 236 unq 5 iso 0 dist 6.27581 7.68742 11.3368 8.50331 7.00028 9.05842 7.28249 9.99038 6.84306 11.9847 numMergedOcc 0
97 mol 252 unq 0 iso 0 dist 8.1148 8.1715 8.41807 6.11473 9.32326 5.72783 6.0987 8.33025 9.2288 10.7615 numMergedOcc 0
98 mol 252 unq 1 iso 0 dist 8.1148 8.1715 8.41807 8.47784 5.89666 10.672 6.0987 8.33025 9.2288 12.0482 numMergedOcc 0
99 mol 252 unq 2 iso 0 dist 8.1148 8.1715 8.41807 6.53679 11.056 5.23748 6.0987 8.33025 9.2288 7.50201 numMergedOcc 0
100 mol 252 unq 3 iso 0 dist 8.1715 8.1148 8.41807 6.11473 5.72783 9.32326 6.0987 9.2288 8.33025 10.7615 numMergedOcc 0
101 mol 252 unq 4 iso 0 dist 8.1715 8.1148 8.41807 8.47784 10.672 5.89666 6.0987 9.2288 8.33025 12.0482 numMergedOcc 0
102 mol 252 unq 5 iso 0 dist 8.1715 8.1148 8.41807 6.53679 5.23748 11.056 6.0987 9.2288 8.33025 7.50201 numMergedOcc 0
103 mol 252 unq 6 iso 0 dist 8.33025 9.2288 8.41807 7.50201 11.056 5.23748 6.0987 8.1148 8.1715 6.53679 numMergedOcc 0
104 mol 252 unq 7 iso 0 dist 8.33025 7.19638 14.9102 7.50201 11.056 7.63376 6.0987 8.1148 10.5136 6.53679 numMergedOcc 0
105 mol 252 unq 8 iso 0 dist 9.2288 8.33025 8.41807 7.50201 5.23748 11.056 6.0987 8.1715 8.1148 6.53679 numMergedOcc 0
106 mol 252 unq 9 iso 0 dist 9.2288 7.19638 11.7918 7.50201 5.23748 7.63376 6.0987 8.1715 10.5136 6.53679 numMergedOcc 0
107 mol 272 unq 0 iso 0 dist 8.46116 9.97651 8.12676 9.19033 13.5034 10.26 5.40809 8.33638 13.2494 11.9971 numMergedOcc 0
108 mol 272 unq 1 iso 0 dist 8.46116 8.33638 5.40809 8.46061 4.86504 8.7909 8.12676 9.97651 13.2494 9.64269 numMergedOcc 0
