0 mol 7 unq 0 iso 0 dist 5.72491 12.2041 7.88043 10.789 9.55056 12.2708 7.12508 8.15894 12.8323 4.40641 numMergedOcc 0
1 mol 7 unq 0 iso 1 dist 7.88043 12.2041 5.72491 12.2708 9.55056 10.789 12.8323 8.15894 7.12508 4.40641 numMergedOcc 0
2 mol 7 unq 1 iso 0 dist 5.72491 12.2041 7.88043 10.515 7.45262 6.06176 7.12508 8.15894 12.8323 7.92429 numMergedOcc 0
3 mol 7 unq 1 iso 1 dist 7.88043 12.2041 5.72491 6.06176 7.45262 10.515 12.8323 8.15894 7.12508 7.92429 numMergedOcc 0
4 mol 26 unq 0 iso 0 dist 5.69955 9.78225 8.6385 9.87119 7.61055 4.74747 8.25132 6.73167 7.73394 10.267 numMergedOcc 0
5 mol 26 unq 0 iso 1 dist 8.6385 9.78225 5.69955 4.74747 7.61055 9.87119 7.73394 6.73167 8.25132 10.267 numMergedOcc 0
6 mol 26 unq 1 iso 0 dist 5.69955 9.78225 8.6385 9.87119 7.61055 4.74747 4.94205 7.40948 7.42064 6.77624 numMergedOcc 0
7 mol 26 unq 1 iso 1 dist 8.6385 9.78225 5.69955 4.74747 7.61055 9.87119 7.42064 7.40948 4.94205 6.77624 numMergedOcc 0
8 mol 93 unq 0 iso 0 dist 9.81831 6.30447 9.12858 8.58164 7.85041 9.67788 16.1023 7.8435 12.4934 12.1673 numMergedOcc 0
9 mol 93 unq 0 iso 1 dist 9.12858 6.30447 9.81831 9.67788 7.85041 8.58164 12.4934 7.8435 16.1023 12.1673 numMergedOcc 0
10 mol 93 unq 1 iso 0 dist 9.81831 6.30447 9.12858 8.58164 7.85041 9.67788 13.1721 5.99269 11.0537 7.30779 numMergedOcc 0
11 mol 93 unq 1 iso 1 dist 9.12858 6.30447 9.81831 9.67788 7.85041 8.58164 11.0537 5.99269 13.1721 7.30779 numMergedOcc 0
12 mol 93 unq 2 iso 0 dist 9.81831 6.30447 9.12858 8.58164 7.85041 9.67788 9.34182 5.71763 12.0103 9.18194 numMergedOcc 0
13 mol 93 unq 2 iso 1 dist 9.12858 6.30447 9.81831 9.67788 7.85041 8.58164 12.0103 5.71763 9.34182 9.18194 numMergedOcc 0
14 mol 93 unq 3 iso 0 dist 9.81831 9.91939 9.4523 8.58164 7.85041 5.33106 16.1023 7.8435 10.8106 12.1673 numMergedOcc 0
15 mol 93 unq 3 iso 1 dist 9.4523 9.91939 9.81831 5.33106 7.85041 8.58164 10.8106 7.8435 16.1023 12.1673 numMergedOcc 0
16 mol 93 unq 4 iso 0 dist 9.81831 9.91939 9.4523 8.58164 7.85041 5.33106 13.1721 5.99269 7.14217 7.30779 numMergedOcc 0
17 mol 93 unq 4 iso 1 dist 9.4523 9.91939 9.81831 5.33106 7.85041 8.58164 7.14217 5.99269 13.1721 7.30779 numMergedOcc 0
18 mol 93 unq 5 iso 0 dist 9.81831 9.91939 9.4523 8.58164 7.85041 5.33106 9.34182 5.71763 12.9351 9.18194 numMergedOcc 0
19 mol 93 unq 5 iso 1 dist 9.4523 9.91939 9.81831 5.33106 7.85041 8.58164 12.9351 5.71763 9.34182 9.18194 numMergedOcc 0
20 mol 93 unq 3 iso 0 dist 9.12858 7.66728 9.4523 9.67788 7.85041 5.33106 12.4934 7.8435 10.8106 12.1673 numMergedOcc 0
21 mol 93 unq 3 iso 1 dist 9.4523 7.66728 9.12858 5.33106 7.85041 9.67788 10.8106 7.8435 12.4934 12.1673 numMergedOcc 0
22 mol 93 unq 4 iso 0 dist 9.12858 7.66728 9.4523 9.67788 7.85041 5.33106 11.0537 5.99269 7.14217 7.30779 numMergedOcc 0
23 mol 93 unq 4 iso 1 dist 9.4523 7.66728 9.12858 5.33106 7.85041 9.67788 7.14217 5.99269 11.0537 7.30779 numMergedOcc 0
24 mol 93 unq 5 iso 0 dist 9.12858 7.66728 9.4523 9.67788 7.85041 5.33106 12.0103 5.71763 12.9351 9.18194 numMergedOcc 0
25 mol 93 unq 5 iso 1 dist 9.4523 7.66728 9.12858 5.33106 7.85041 9.67788 12.9351 5.71763 12.0103 9.18194 numMergedOcc 0
26 mol 112 unq 0 iso 0 dist 6.43433 5.0812 9.92283 6.72991 7.82011 8.57646 10.5563 5.43933 12.6108 8.36589 numMergedOcc 0
27 mol 112 unq 0 iso 1 dist 9.92283 5.0812 6.43433 8.57646 7.82011 6.72991 12.6108 5.43933 10.5563 8.36589 numMergedOcc 0
28 mol 112 unq 1 iso 0 dist 6.43433 5.0812 9.92283 6.72991 7.82011 8.57646 6.95317 4.99604 10.9279 4.89178 numMergedOcc 0
29 mol 112 unq 1 iso 1 dist 9.92283 5.0812 6.43433 8.57646 7.82011 6.72991 10.9279 4.99604 6.95317 4.89178 numMergedOcc 0
30 mol 112 unq 2 iso 0 dist 6.43433 5.0812 9.92283 6.72991 7.82011 8.57646 13.5094 9.97483 13.764 10.119 numMergedOcc 0
31 mol 112 unq 2 iso 1 dist 9.92283 5.0812 6.43433 8.57646 7.82011 6.72991 13.764 9.97483 13.5094 10.119 numMergedOcc 0
32 mol 112 unq 3 iso 0 dist 6.43433 5.0812 9.92283 6.72991 7.82011 8.57646 6.75738 7.44041 5.43385 9.69404 numMergedOcc 0
33 mol 112 unq 3 iso 1 dist 9.92283 5.0812 6.43433 8.57646 7.82011 6.72991 5.43385 7.44041 6.75738 9.69404 numMergedOcc 0
34 mol 131 unq 0 iso 0 dist 9.15431 7.58238 6.92648 7.71288 9.39683 4.89973 4.57579 6.78801 8.57203 8.34485 numMergedOcc 0
35 mol 131 unq 0 iso 1 dist 6.92648 7.58238 9.15431 4.89973 9.39683 7.71288 8.57203 6.78801 4.57579 8.34485 numMergedOcc 0
36 mol 131 unq 1 iso 0 dist 9.15431 13.2572 9.29384 7.71288 9.39683 7.00551 4.57579 6.78801 12.6005 8.34485 numMergedOcc 0
37 mol 131 unq 1 iso 1 dist 9.29384 13.2572 9.15431 7.00551 9.39683 7.71288 12.6005 6.78801 4.57579 8.34485 numMergedOcc 0
38 mol 131 unq 1 iso 0 dist 6.92648 6.63273 9.29384 4.89973 9.39683 7.00551 8.57203 6.78801 12.6005 8.34485 numMergedOcc 0
39 mol 131 unq 1 iso 1 dist 9.29384 6.63273 6.92648 7.00551 9.39683 4.89973 12.6005 6.78801 8.57203 8.34485 numMergedOcc 0
40 mol 147 unq 0 iso 0 dist 5.49226 7.15222 6.28351 5.08802 5.1101 8.59354 12.068 9.43989 5.59468 11.4653 numMergedOcc 0
41 mol 147 unq 0 iso 1 dist 6.28351 7.15222 5.49226 8.59354 5.1101 5.08802 5.59468 9.43989 12.068 11.4653 numMergedOcc 0
42 mol 147 unq 1 iso 0 dist 5.49226 7.15222 6.28351 10.1972 7.01133 8.54341 12.068 9.43989 5.59468 7.68412 numMergedOcc 0
43 mol 147 unq 1 iso 1 dist 6.28351 7.15222 5.49226 8.54341 7.01133 10.1972 5.59468 9.43989 12.068 7.68412 numMergedOcc 0
44 mol 171 unq 0 iso 0 dist 7.71426 7.31409 5.10618 8.08908 5.73148 6.05805 11.8244 9.13027 13.9189 11.9654 numMergedOcc 0
45 mol 171 unq 0 iso 1 dist 5.10618 7.31409 7.71426 6.05805 5.73148 8.08908 13.9189 9.13027 11.8244 11.9654 numMergedOcc 0
46 mol 171 unq 1 iso 0 dist 7.71426 13.6814 9.86681 8.08908 5.73148 8.83561 11.8244 9.13027 8.25926 11.9654 numMergedOcc 0
47 mol 171 unq 1 iso 1 dist 9.86681 13.6814 7.71426 8.83561 5.73148 8.08908 8.25926 9.13027 11.8244 11.9654 numMergedOcc 0
48 mol 171 unq 1 iso 0 dist 5.10618 13.7214 9.86681 6.05805 5.73148 8.83561 13.9189 9.13027 8.25926 11.9654 numMergedOcc 0
49 mol 171 unq 1 iso 1 dist 9.86681 13.7214 5.10618 8.83561 5.73148 6.05805 8.25926 9.13027 13.9189 11.9654 numMergedOcc 0
50 mol 194 unq 0 iso 0 dist 6.26839 8.0179 8.12346 15.9311 9.77862 13.7758 10.0756 5.53324 10.2793 8.31541 numMergedOcc 0
51 mol 194 unq 0 iso 1 dist 8.12346 8.0179 6.26839 13.7758 9.77862 15.9311 10.2793 5.53324 10.0756 8.31541 numMergedOcc 0
52 mol 194 unq 1 iso 0 dist 6.26839 8.0179 8.12346 15.9311 9.77862 13.7758 11.8031 6.72182 9.09233 6.72001 numMergedOcc 0
53 mol 194 unq 1 iso 1 dist 8.12346 8.0179 6.26839 13.7758 9.77862 15.9311 9.09233 6.72182 11.8031 6.72001 numMergedOcc 0
54 mol 194 unq 2 iso 0 dist 6.26839 14.6506 8.83356 15.9311 9.77862 5.38925 10.0756 5.53324 10.463 8.31541 numMergedOcc 0
55 mol 194 unq 2 iso 1 dist 8.83356 14.6506 6.26839 5.38925 9.77862 15.9311 10.463 5.53324 10.0756 8.31541 numMergedOcc 0
56 mol 194 unq 3 iso 0 dist 6.26839 14.6506 8.83356 15.9311 9.77862 5.38925 11.8031 6.72182 4.66791 6.72001 numMergedOcc 0
57 mol 194 unq 3 iso 1 dist 8.83356 14.6506 6.26839 5.38925 9.77862 15.9311 4.66791 6.72182 11.8031 6.72001 numMergedOcc 0
58 mol 194 unq 4 iso 0 dist 6.26839 8.48054 8.2654 15.9311 9.77862 14.2415 10.0756 5.53324 12.8494 8.31541 numMergedOcc 0
59 mol 194 unq 4 iso 1 dist 8.2654 8.48054 6.26839 14.2415 9.77862 15.9311 12.8494 5.53324 10.0756 8.31541 numMergedOcc 0
60 mol 194 unq 5 iso 0 dist 6.26839 8.48054 8.2654 15.9311 9.77862 14.2415 11.8031 6.72182 7.73551 6.72001 numMergedOcc 0
61 mol 194 unq 5 iso 1 dist 8.2654 8.48054 6.26839 14.2415 9.77862 15.9311 7.73551 6.72182 11.8031 6.72001 numMergedOcc 0
62 mol 194 unq 2 iso 0 dist 8.12346 13.5632 8.83356 13.7758 9.77862 5.38925 10.2793 5.53324 10.463 8.31541 numMergedOcc 0
63 mol 194 unq 2 iso 1 dist 8.83356 13.5632 8.12346 5.38925 9.77862 13.7758 10.463 5.53324 10.2793 8.31541 numMergedOcc 0
64 mol 194 unq 3 iso 0 dist 8.12346 13.5632 8.83356 13.7758 9.77862 5.38925 9.09233 6.72182 4.66791 6.72001 numMergedOcc 0
65 mol 194 unq 3 iso 1 dist 8.83356 13.5632 8.12346 5.38925 9.77862 13.7758 4.66791 6.72182 9.09233 6.72001 numMergedOcc 0
66 mol 194 unq 4 iso 0 dist 8.12346 6.26298 8.2654 13.7758 9.77862 14.2415 10.2793 5.53324 12.8494 8.31541 numMergedOcc 0
67 mol 194 unq 4 iso 1 dist 8.2654 6.26298 8.12346 14.2415 9.77862 13.7758 12.8494 5.53324 10.2793 8.31541 numMergedOcc 0
68 mol 194 unq 5 iso 0 dist 8.12346 6.26298 8.2654 13.7758 9.77862 14.2415 9.09233 6.72182 7.73551 6.72001 numMergedOcc 0
69 mol 194 unq 5 iso 1 dist 8.2654 6.26298 8.12346 14.2415 9.77862 13.7758 7.73551 6.72182 9.09233 6.72001 numMergedOcc 0
70 mol 194 unq 4 iso 0 dist 8.83356 11.6097 8.2654 5.38925 9.77862 14.2415 10.463 5.53324 12.8494 8.31541 numMergedOcc 0
71 mol 194 unq 4 iso 1 dist 8.2654 11.6097 8.83356 14.2415 9.77862 5.38925 12.8494 5.53324 10.463 8.31541 numMergedOcc 0
72 mol 194 unq 5 iso 0 dist 8.83356 11.6097 8.2654 5.38925 9.77862 14.2415 4.66791 6.72182 7.73551 6.72001 numMergedOcc 0
73 mol 194 unq 5 iso 1 dist 8.2654 11.6097 8.83356 14.2415 9.77862 5.38925 7.73551 6.72182 4.66791 6.72001 numMergedOcc 0
74 mol 195 unq 0 iso 0 dist 6.60567 10.7531 7.62942 13.6975 9.79691 6.08211 5.41635 6.34234 6.04871 10.5776 numMergedOcc 0
75 mol 195 unq 0 iso 1 dist 7.62942 10.7531 6.60567 6.08211 9.79691 13.6975 6.04871 6.34234 5.41635 10.5776 numMergedOcc 0
76 mol 195 unq 1 iso 0 dist 6.60567 10.7531 7.62942 13.6975 9.79691 6.08211 11.9954 7.87972 8.04534 4.18074 numMergedOcc 0
77 mol 195 unq 1 iso 1 dist 7.62942 10.7531 6.60567 6.08211 9.79691 13.6975 8.04534 7.87972 11.9954 4.18074 numMergedOcc 0
78 mol 198 unq 0 iso 0 dist 9.18635 11.6493 8.10985 5.72073 8.15936 12.2117 5.33039 8.8864 9.76488 4.12366 numMergedOcc 0
79 mol 198 unq 0 iso 1 dist 8.10985 11.6493 9.18635 12.2117 8.15936 5.72073 9.76488 8.8864 5.33039 4.12366 numMergedOcc 0
80 mol 198 unq 1 iso 0 dist 9.18635 11.6493 8.10985 5.72073 8.15936 12.2117 10.1469 8.12201 6.0599 8.27289 numMergedOcc 0
81 mol 198 unq 1 iso 1 dist 8.10985 11.6493 9.18635 12.2117 8.15936 5.72073 6.0599 8.12201 10.1469 8.27289 numMergedOcc 0
82 mol 198 unq 2 iso 0 dist 9.18635 11.6493 8.10985 5.72073 8.15936 12.2117 5.76471 5.45162 6.05382 7.09645 numMergedOcc 0
83 mol 198 unq 2 iso 1 dist 8.10985 11.6493 9.18635 12.2117 8.15936 5.72073 6.05382 5.45162 5.76471 7.09645 numMergedOcc 0
84 mol 198 unq 3 iso 0 dist 9.18635 11.6493 8.10985 9.94078 8.16598 10.8191 5.33039 8.8864 9.76488 5.7714 numMergedOcc 0
85 mol 198 unq 3 iso 1 dist 8.10985 11.6493 9.18635 10.8191 8.16598 9.94078 9.76488 8.8864 5.33039 5.7714 numMergedOcc 0
86 mol 198 unq 4 iso 0 dist 9.18635 11.6493 8.10985 9.94078 8.16598 10.8191 10.1469 8.12201 6.0599 5.50315 numMergedOcc 0
87 mol 198 unq 4 iso 1 dist 8.10985 11.6493 9.18635 10.8191 8.16598 9.94078 6.0599 8.12201 10.1469 5.50315 numMergedOcc 0
88 mol 198 unq 5 iso 0 dist 9.18635 11.6493 8.10985 9.94078 8.16598 10.8191 5.76471 5.45162 6.05382 8.18633 numMergedOcc 0
89 mol 198 unq 5 iso 1 dist 8.10985 11.6493 9.18635 10.8191 8.16598 9.94078 6.05382 5.45162 5.76471 8.18633 numMergedOcc 0
90 mol 227 unq 0 iso 0 dist 8.38865 5.22356 5.4694 9.60993 9.20589 5.34702 4.1511 5.28771 4.69247 9.08701 numMergedOcc 0
91 mol 227 unq 0 iso 1 dist 5.4694 5.22356 8.38865 5.34702 9.20589 9.60993 4.69247 5.28771 4.1511 9.08701 numMergedOcc 0
92 mol 227 unq 1 iso 0 dist 8.38865 5.22356 5.4694 13.3557 7.89801 8.8709 4.1511 5.28771 4.69247 12.0749 numMergedOcc 0
93 mol 227 unq 1 iso 1 dist 5.4694 5.22356 8.38865 8.8709 7.89801 13.3557 4.69247 5.28771 4.1511 12.0749 numMergedOcc 0
94 mol 252 unq 0 iso 0 dist 8.47784 13.2361 8.66469 4.23801 5.2361 9.12442 6.62402 8.19529 8.71281 4.21466 numMergedOcc 0
95 mol 252 unq 0 iso 1 dist 8.66469 13.2361 8.47784 9.12442 5.2361 4.23801 8.71281 8.19529 6.62402 4.21466 numMergedOcc 0
96 mol 252 unq 1 iso 0 dist 8.47784 13.2361 8.66469 4.23801 5.2361 9.12442 10.2463 6.45396 4.54582 6.19861 numMergedOcc 0
97 mol 252 unq 1 iso 1 dist 8.66469 13.2361 8.47784 9.12442 5.2361 4.23801 4.54582 6.45396 10.2463 6.19861 numMergedOcc 0
98 mol 252 unq 2 iso 0 dist 8.47784 13.2361 8.66469 13.6996 5.57515 7.35945 6.62402 8.19529 8.71281 11.9287 numMergedOcc 0
99 mol 252 unq 2 iso 1 dist 8.66469 13.2361 8.47784 7.35945 5.57515 13.6996 8.71281 8.19529 6.62402 11.9287 numMergedOcc 0
100 mol 252 unq 3 iso 0 dist 8.47784 13.2361 8.66469 13.6996 5.57515 7.35945 10.2463 6.45396 4.54582 7.84988 numMergedOcc 0
101 mol 252 unq 3 iso 1 dist 8.66469 13.2361 8.47784 7.35945 5.57515 13.6996 4.54582 6.45396 10.2463 7.84988 numMergedOcc 0
102 mol 252 unq 4 iso 0 dist 8.47784 13.2361 8.66469 15.4395 8.28694 5.26003 6.62402 8.19529 8.71281 11.5083 numMergedOcc 0
103 mol 252 unq 4 iso 1 dist 8.66469 13.2361 8.47784 5.26003 8.28694 15.4395 8.71281 8.19529 6.62402 11.5083 numMergedOcc 0
104 mol 252 unq 5 iso 0 dist 8.47784 13.2361 8.66469 15.4395 8.28694 5.26003 10.2463 6.45396 4.54582 6.38319 numMergedOcc 0
105 mol 252 unq 5 iso 1 dist 8.66469 13.2361 8.47784 5.26003 8.28694 15.4395 4.54582 6.45396 10.2463 6.38319 numMergedOcc 0
106 mol 264 unq 0 iso 0 dist 6.04162 4.92077 6.14323 8.16326 9.42738 12.3807 11.4167 7.14086 13.2035 9.04569 numMergedOcc 0
107 mol 264 unq 0 iso 1 dist 6.14323 4.92077 6.04162 12.3807 9.42738 8.16326 13.2035 7.14086 11.4167 9.04569 numMergedOcc 0
108 mol 279 unq 0 iso 0 dist 8.29305 6.67478 6.43341 5.3373 8.23056 7.18967 6.5644 5.8304 9.40912 6.25207 numMergedOcc 0
109 mol 279 unq 0 iso 1 dist 6.43341 6.67478 8.29305 7.18967 8.23056 5.3373 9.40912 5.8304 6.5644 6.25207 numMergedOcc 0
110 mol 279 unq 1 iso 0 dist 8.29305 6.67478 6.43341 5.3373 8.23056 7.18967 8.70069 7.37478 4.14939 10.8722 numMergedOcc 0
111 mol 279 unq 1 iso 1 dist 6.43341 6.67478 8.29305 7.18967 8.23056 5.3373 4.14939 7.37478 8.70069 10.8722 numMergedOcc 0
