0 mol 24 unq 0 iso 0 dist 8.86116 6.72502 6.58998 8.09311 11.6226 9.94429 9.05357 13.1949 6.88355 9.95274 numMergedOcc 0
1 mol 24 unq 0 iso 1 dist 8.86116 6.72502 6.58998 9.05357 13.1949 6.88355 8.09311 11.6226 9.94429 9.95274 numMergedOcc 0
2 mol 24 unq 1 iso 0 dist 8.38394 6.72502 6.59374 8.09311 6.17155 9.94429 9.05357 10.3122 6.88355 9.95274 numMergedOcc 0
3 mol 24 unq 1 iso 1 dist 8.38394 6.72502 6.59374 9.05357 10.3122 6.88355 8.09311 6.17155 9.94429 9.95274 numMergedOcc 0
4 mol 24 unq 2 iso 0 dist 5.54419 4.93188 4.33963 6.6219 4.82629 8.32592 5.68215 10.1698 8.10397 10.512 numMergedOcc 0
5 mol 24 unq 2 iso 1 dist 5.54419 4.93188 4.33963 5.68215 10.1698 8.10397 6.6219 4.82629 8.32592 10.512 numMergedOcc 0
6 mol 24 unq 3 iso 0 dist 7.36323 9.24958 4.33963 8.87744 6.28159 7.55689 7.27472 5.50396 5.11135 3.73215 numMergedOcc 0
7 mol 24 unq 3 iso 1 dist 7.36323 9.24958 4.33963 7.27472 5.50396 5.11135 8.87744 6.28159 7.55689 3.73215 numMergedOcc 0
8 mol 25 unq 0 iso 0 dist 5.04899 6.6492 9.20601 7.52933 5.03027 7.41888 6.55597 4.69295 8.89681 6.53015 numMergedOcc 0
9 mol 25 unq 0 iso 1 dist 5.04899 6.6492 9.20601 6.55597 4.69295 8.89681 7.52933 5.03027 7.41888 6.53015 numMergedOcc 0
10 mol 25 unq 1 iso 0 dist 5.04899 6.6492 9.20601 7.52933 5.03027 7.41888 9.71956 12.2542 6.97709 11.8984 numMergedOcc 0
11 mol 25 unq 1 iso 1 dist 5.04899 6.6492 9.20601 9.71956 12.2542 6.97709 7.52933 5.03027 7.41888 11.8984 numMergedOcc 0
12 mol 25 unq 2 iso 0 dist 5.04899 6.6492 9.20601 7.52933 5.03027 7.41888 7.07751 8.79309 5.5511 8.64476 numMergedOcc 0
13 mol 25 unq 2 iso 1 dist 5.04899 6.6492 9.20601 7.07751 8.79309 5.5511 7.52933 5.03027 7.41888 8.64476 numMergedOcc 0
14 mol 25 unq 3 iso 0 dist 5.04899 6.6492 9.20601 7.52933 5.03027 7.41888 8.23761 8.17061 4.38027 4.64241 numMergedOcc 0
15 mol 25 unq 3 iso 1 dist 5.04899 6.6492 9.20601 8.23761 8.17061 4.38027 7.52933 5.03027 7.41888 4.64241 numMergedOcc 0
16 mol 25 unq 4 iso 0 dist 5.04899 6.6492 9.20601 7.52933 5.03027 7.41888 9.49421 13.6145 11.7199 16.0628 numMergedOcc 0
17 mol 25 unq 4 iso 1 dist 5.04899 6.6492 9.20601 9.49421 13.6145 11.7199 7.52933 5.03027 7.41888 16.0628 numMergedOcc 0
18 mol 25 unq 1 iso 0 dist 5.04899 6.6492 9.20601 6.55597 4.69295 8.89681 9.71956 12.2542 6.97709 9.19736 numMergedOcc 0
19 mol 25 unq 1 iso 1 dist 5.04899 6.6492 9.20601 9.71956 12.2542 6.97709 6.55597 4.69295 8.89681 9.19736 numMergedOcc 0
20 mol 25 unq 2 iso 0 dist 5.04899 6.6492 9.20601 6.55597 4.69295 8.89681 7.07751 8.79309 5.5511 5.78812 numMergedOcc 0
21 mol 25 unq 2 iso 1 dist 5.04899 6.6492 9.20601 7.07751 8.79309 5.5511 6.55597 4.69295 8.89681 5.78812 numMergedOcc 0
22 mol 25 unq 3 iso 0 dist 5.04899 6.6492 9.20601 6.55597 4.69295 8.89681 8.23761 8.17061 4.38027 7.36721 numMergedOcc 0
23 mol 25 unq 3 iso 1 dist 5.04899 6.6492 9.20601 8.23761 8.17061 4.38027 6.55597 4.69295 8.89681 7.36721 numMergedOcc 0
24 mol 25 unq 4 iso 0 dist 5.04899 6.6492 9.20601 6.55597 4.69295 8.89681 9.49421 13.6145 11.7199 12.1732 numMergedOcc 0
25 mol 25 unq 4 iso 1 dist 5.04899 6.6492 9.20601 9.49421 13.6145 11.7199 6.55597 4.69295 8.89681 12.1732 numMergedOcc 0
26 mol 25 unq 2 iso 0 dist 5.04899 6.6492 9.20601 9.71956 12.2542 6.97709 7.07751 8.79309 5.5511 3.56099 numMergedOcc 0
27 mol 25 unq 2 iso 1 dist 5.04899 6.6492 9.20601 7.07751 8.79309 5.5511 9.71956 12.2542 6.97709 3.56099 numMergedOcc 0
28 mol 25 unq 3 iso 0 dist 5.04899 6.6492 9.20601 9.71956 12.2542 6.97709 8.23761 8.17061 4.38027 8.42944 numMergedOcc 0
29 mol 25 unq 3 iso 1 dist 5.04899 6.6492 9.20601 8.23761 8.17061 4.38027 9.71956 12.2542 6.97709 8.42944 numMergedOcc 0
30 mol 25 unq 4 iso 0 dist 5.04899 6.6492 9.20601 9.71956 12.2542 6.97709 9.49421 13.6145 11.7199 8.99147 numMergedOcc 0
31 mol 25 unq 4 iso 1 dist 5.04899 6.6492 9.20601 9.49421 13.6145 11.7199 9.71956 12.2542 6.97709 8.99147 numMergedOcc 0
32 mol 25 unq 3 iso 0 dist 5.04899 6.6492 9.20601 7.07751 8.79309 5.5511 8.23761 8.17061 4.38027 5.99526 numMergedOcc 0
33 mol 25 unq 3 iso 1 dist 5.04899 6.6492 9.20601 8.23761 8.17061 4.38027 7.07751 8.79309 5.5511 5.99526 numMergedOcc 0
34 mol 25 unq 4 iso 0 dist 5.04899 6.6492 9.20601 7.07751 8.79309 5.5511 9.49421 13.6145 11.7199 9.54872 numMergedOcc 0
35 mol 25 unq 4 iso 1 dist 5.04899 6.6492 9.20601 9.49421 13.6145 11.7199 7.07751 8.79309 5.5511 9.54872 numMergedOcc 0
36 mol 25 unq 4 iso 0 dist 5.04899 6.6492 9.20601 8.23761 8.17061 4.38027 9.49421 13.6145 11.7199 14.6175 numMergedOcc 0
37 mol 25 unq 4 iso 1 dist 5.04899 6.6492 9.20601 9.49421 13.6145 11.7199 8.23761 8.17061 4.38027 14.6175 numMergedOcc 0
38 mol 25 unq 5 iso 0 dist 7.57578 6.90155 9.36158 4.79873 10.2864 6.86525 9.48085 5.18617 13.7717 12.7147 numMergedOcc 0
39 mol 25 unq 5 iso 1 dist 7.57578 6.90155 9.36158 9.48085 5.18617 13.7717 4.79873 10.2864 6.86525 12.7147 numMergedOcc 0
40 mol 25 unq 6 iso 0 dist 7.17969 6.90155 10.1525 4.79873 11.4148 6.86525 9.48085 5.68041 13.7717 12.7147 numMergedOcc 0
41 mol 25 unq 6 iso 1 dist 7.17969 6.90155 10.1525 9.48085 5.68041 13.7717 4.79873 11.4148 6.86525 12.7147 numMergedOcc 0
42 mol 60 unq 0 iso 0 dist 8.90863 8.82176 13.0114 9.95132 8.27828 12.9345 7.48086 7.80499 5.71764 8.42811 numMergedOcc 0
43 mol 60 unq 0 iso 1 dist 8.90863 8.82176 13.0114 7.48086 7.80499 5.71764 9.95132 8.27828 12.9345 8.42811 numMergedOcc 0
44 mol 73 unq 0 iso 0 dist 6.19304 8.73253 8.26458 8.68662 6.20232 10.9746 7.4369 5.70116 7.8972 3.30399 numMergedOcc 0
45 mol 73 unq 0 iso 1 dist 6.19304 8.73253 8.26458 7.4369 5.70116 7.8972 8.68662 6.20232 10.9746 3.30399 numMergedOcc 0
46 mol 73 unq 1 iso 0 dist 8.70481 8.85586 14.8866 5.5087 11.2069 5.50891 6.08682 10.6713 4.75954 5.30471 numMergedOcc 0
47 mol 73 unq 1 iso 1 dist 8.70481 8.85586 14.8866 6.08682 10.6713 4.75954 5.5087 11.2069 5.50891 5.30471 numMergedOcc 0
48 mol 73 unq 2 iso 0 dist 8.70481 7.11 8.05119 5.5087 11.2069 7.50869 6.08682 10.6713 3.6807 5.30471 numMergedOcc 0
49 mol 73 unq 2 iso 1 dist 8.70481 7.11 8.05119 6.08682 10.6713 3.6807 5.5087 11.2069 7.50869 5.30471 numMergedOcc 0
50 mol 100 unq 0 iso 0 dist 6.45675 9.00544 11.8512 7.82475 5.43561 11.3766 5.35782 6.30222 10.5056 3.5565 numMergedOcc 0
51 mol 100 unq 0 iso 1 dist 6.45675 9.00544 11.8512 5.35782 6.30222 10.5056 7.82475 5.43561 11.3766 3.5565 numMergedOcc 0
52 mol 100 unq 1 iso 0 dist 6.45675 7.12017 9.52882 7.82475 5.43561 13.4027 5.35782 6.30222 12.068 3.5565 numMergedOcc 0
53 mol 100 unq 1 iso 1 dist 6.45675 7.12017 9.52882 5.35782 6.30222 12.068 7.82475 5.43561 13.4027 3.5565 numMergedOcc 0
54 mol 100 unq 2 iso 0 dist 7.47343 9.00544 14.9392 7.82475 5.9143 11.3766 5.35782 5.47563 10.5056 3.5565 numMergedOcc 0
55 mol 100 unq 2 iso 1 dist 7.47343 9.00544 14.9392 5.35782 5.47563 10.5056 7.82475 5.9143 11.3766 3.5565 numMergedOcc 0
56 mol 100 unq 3 iso 0 dist 7.47343 7.12017 12.6602 7.82475 5.9143 13.4027 5.35782 5.47563 12.068 3.5565 numMergedOcc 0
57 mol 100 unq 3 iso 1 dist 7.47343 7.12017 12.6602 5.35782 5.47563 12.068 7.82475 5.9143 13.4027 3.5565 numMergedOcc 0
58 mol 100 unq 4 iso 0 dist 8.86688 9.00544 9.01214 7.82475 5.25234 11.3766 5.35782 5.03232 10.5056 3.5565 numMergedOcc 0
59 mol 100 unq 4 iso 1 dist 8.86688 9.00544 9.01214 5.35782 5.03232 10.5056 7.82475 5.25234 11.3766 3.5565 numMergedOcc 0
60 mol 100 unq 5 iso 0 dist 8.86688 7.12017 14.8674 7.82475 5.25234 13.4027 5.35782 5.03232 12.068 3.5565 numMergedOcc 0
61 mol 100 unq 5 iso 1 dist 8.86688 7.12017 14.8674 5.35782 5.03232 12.068 7.82475 5.25234 13.4027 3.5565 numMergedOcc 0
62 mol 112 unq 0 iso 0 dist 7.71338 6.47042 10.0814 8.47988 6.95317 8.90959 8.0427 7.57713 4.4941 6.38762 numMergedOcc 0
63 mol 112 unq 0 iso 1 dist 7.71338 6.47042 10.0814 8.0427 7.57713 4.4941 8.47988 6.95317 8.90959 6.38762 numMergedOcc 0
64 mol 115 unq 0 iso 0 dist 7.30858 5.72642 5.61704 7.69765 10.3209 7.27912 9.42082 15.3161 10.5109 11.044 numMergedOcc 0
65 mol 115 unq 0 iso 1 dist 7.30858 5.72642 5.61704 9.42082 15.3161 10.5109 7.69765 10.3209 7.27912 11.044 numMergedOcc 0
66 mol 115 unq 1 iso 0 dist 5.83991 5.72642 6.4497 7.69765 4.48636 7.27912 9.42082 6.63111 10.5109 11.044 numMergedOcc 0
67 mol 115 unq 1 iso 1 dist 5.83991 5.72642 6.4497 9.42082 6.63111 10.5109 7.69765 4.48636 7.27912 11.044 numMergedOcc 0
68 mol 115 unq 2 iso 0 dist 7.88312 5.72642 7.3094 7.69765 11.835 7.27912 9.42082 6.07067 10.5109 11.044 numMergedOcc 0
69 mol 115 unq 2 iso 1 dist 7.88312 5.72642 7.3094 9.42082 6.07067 10.5109 7.69765 11.835 7.27912 11.044 numMergedOcc 0
70 mol 142 unq 0 iso 0 dist 9.2313 9.17106 12.6057 7.81207 4.67662 9.38687 7.18002 13.5913 11.093 13.4681 numMergedOcc 0
71 mol 142 unq 0 iso 1 dist 9.2313 9.17106 12.6057 7.18002 13.5913 11.093 7.81207 4.67662 9.38687 13.4681 numMergedOcc 0
72 mol 142 unq 1 iso 0 dist 7.73169 9.17106 8.38032 7.81207 5.81599 9.38687 7.18002 9.99555 11.093 13.4681 numMergedOcc 0
73 mol 142 unq 1 iso 1 dist 7.73169 9.17106 8.38032 7.18002 9.99555 11.093 7.81207 5.81599 9.38687 13.4681 numMergedOcc 0
74 mol 142 unq 2 iso 0 dist 8.96657 9.17106 8.16815 7.81207 11.1 9.38687 7.18002 6.52253 11.093 13.4681 numMergedOcc 0
75 mol 142 unq 2 iso 1 dist 8.96657 9.17106 8.16815 7.18002 6.52253 11.093 7.81207 11.1 9.38687 13.4681 numMergedOcc 0
76 mol 143 unq 0 iso 0 dist 5.99315 8.41611 12.7056 7.36975 13.1926 9.05786 5.40637 7.39837 6.16103 10.1474 numMergedOcc 0
77 mol 143 unq 0 iso 1 dist 5.99315 8.41611 12.7056 5.40637 7.39837 6.16103 7.36975 13.1926 9.05786 10.1474 numMergedOcc 0
78 mol 143 unq 1 iso 0 dist 5.99315 7.63338 12.8872 7.36975 13.1926 3.75378 5.40637 7.39837 8.4697 10.1474 numMergedOcc 0
79 mol 143 unq 1 iso 1 dist 5.99315 7.63338 12.8872 5.40637 7.39837 8.4697 7.36975 13.1926 3.75378 10.1474 numMergedOcc 0
80 mol 143 unq 2 iso 0 dist 5.99315 9.03707 7.76364 7.36975 13.1926 14.0356 5.40637 7.39837 5.41614 10.1474 numMergedOcc 0
81 mol 143 unq 2 iso 1 dist 5.99315 9.03707 7.76364 5.40637 7.39837 5.41614 7.36975 13.1926 14.0356 10.1474 numMergedOcc 0
82 mol 143 unq 3 iso 0 dist 5.99315 7.25673 9.23795 7.36975 13.1926 9.30534 5.40637 7.39837 6.78032 10.1474 numMergedOcc 0
83 mol 143 unq 3 iso 1 dist 5.99315 7.25673 9.23795 5.40637 7.39837 6.78032 7.36975 13.1926 9.30534 10.1474 numMergedOcc 0
84 mol 152 unq 0 iso 0 dist 8.56324 9.77552 9.35627 6.59889 5.39112 4.71678 8.9192 4.84714 7.11377 3.55572 numMergedOcc 0
85 mol 152 unq 0 iso 1 dist 8.56324 9.77552 9.35627 8.9192 4.84714 7.11377 6.59889 5.39112 4.71678 3.55572 numMergedOcc 0
86 mol 222 unq 0 iso 0 dist 6.00706 8.48341 6.03524 6.74196 8.84507 9.0716 8.36842 6.02502 10.5383 8.10209 numMergedOcc 0
87 mol 222 unq 0 iso 1 dist 6.00706 8.48341 6.03524 8.36842 6.02502 10.5383 6.74196 8.84507 9.0716 8.10209 numMergedOcc 0
88 mol 222 unq 1 iso 0 dist 6.00706 8.48341 6.03524 6.74196 8.84507 9.0716 9.75472 5.18677 8.90753 9.49218 numMergedOcc 0
89 mol 222 unq 1 iso 1 dist 6.00706 8.48341 6.03524 9.75472 5.18677 8.90753 6.74196 8.84507 9.0716 9.49218 numMergedOcc 0
90 mol 222 unq 1 iso 0 dist 6.00706 8.48341 6.03524 8.36842 6.02502 10.5383 9.75472 5.18677 8.90753 3.53707 numMergedOcc 0
91 mol 222 unq 1 iso 1 dist 6.00706 8.48341 6.03524 9.75472 5.18677 8.90753 8.36842 6.02502 10.5383 3.53707 numMergedOcc 0
92 mol 222 unq 2 iso 0 dist 7.54212 8.48341 7.60395 6.74196 12.8595 9.0716 8.36842 12.5866 10.5383 8.10209 numMergedOcc 0
93 mol 222 unq 2 iso 1 dist 7.54212 8.48341 7.60395 8.36842 12.5866 10.5383 6.74196 12.8595 9.0716 8.10209 numMergedOcc 0
94 mol 222 unq 3 iso 0 dist 7.54212 8.48341 7.60395 6.74196 12.8595 9.0716 9.75472 11.9567 8.90753 9.49218 numMergedOcc 0
95 mol 222 unq 3 iso 1 dist 7.54212 8.48341 7.60395 9.75472 11.9567 8.90753 6.74196 12.8595 9.0716 9.49218 numMergedOcc 0
96 mol 222 unq 3 iso 0 dist 7.54212 8.48341 7.60395 8.36842 12.5866 10.5383 9.75472 11.9567 8.90753 3.53707 numMergedOcc 0
97 mol 222 unq 3 iso 1 dist 7.54212 8.48341 7.60395 9.75472 11.9567 8.90753 8.36842 12.5866 10.5383 3.53707 numMergedOcc 0
98 mol 223 unq 0 iso 0 dist 8.77153 6.13306 6.52273 6.42257 4.04036 4.40141 9.33543 13.1538 9.63911 12.841 numMergedOcc 0
99 mol 223 unq 0 iso 1 dist 8.77153 6.13306 6.52273 9.33543 13.1538 9.63911 6.42257 4.04036 4.40141 12.841 numMergedOcc 0
100 mol 223 unq 1 iso 0 dist 8.6166 6.13306 7.12885 6.42257 9.47076 4.40141 9.33543 5.39728 9.63911 12.841 numMergedOcc 0
101 mol 223 unq 1 iso 1 dist 8.6166 6.13306 7.12885 9.33543 5.39728 9.63911 6.42257 9.47076 4.40141 12.841 numMergedOcc 0
102 mol 259 unq 0 iso 0 dist 7.46176 8.55558 5.60748 5.85442 10.067 7.32929 6.95511 11.6988 9.55426 3.51848 numMergedOcc 0
103 mol 259 unq 0 iso 1 dist 7.46176 8.55558 5.60748 6.95511 11.6988 9.55426 5.85442 10.067 7.32929 3.51848 numMergedOcc 0
104 mol 259 unq 1 iso 0 dist 5.30224 8.59697 7.31951 8.03219 4.04513 4.67584 6.9899 7.09907 7.32929 8.0048 numMergedOcc 0
105 mol 259 unq 1 iso 1 dist 5.30224 8.59697 7.31951 6.9899 7.09907 7.32929 8.03219 4.04513 4.67584 8.0048 numMergedOcc 0
