0 mol 7 unq 0 iso 0 dist 7.10621 7.31201 10.789 6.1206 7.12508 4.40641 7.67927 11.143 5.03278 4.80709 numMergedOcc 0
1 mol 7 unq 0 iso 1 dist 7.10621 7.31201 10.789 7.67927 11.143 5.03278 6.1206 7.12508 4.40641 4.80709 numMergedOcc 0
2 mol 7 unq 1 iso 0 dist 7.10621 9.36807 10.515 6.1206 7.12508 7.92429 7.67927 11.143 11.2233 4.80709 numMergedOcc 0
3 mol 7 unq 1 iso 1 dist 7.10621 9.36807 10.515 7.67927 11.143 11.2233 6.1206 7.12508 7.92429 4.80709 numMergedOcc 0
4 mol 9 unq 0 iso 0 dist 8.57077 8.47421 5.60154 8.55451 8.69454 5.66192 5.8245 5.84314 3.91075 3.58336 numMergedOcc 0
5 mol 9 unq 0 iso 1 dist 8.57077 8.47421 5.60154 5.8245 5.84314 3.91075 8.55451 8.69454 5.66192 3.58336 numMergedOcc 0
6 mol 16 unq 0 iso 0 dist 5.05803 7.03948 6.2983 6.42835 5.01101 9.87867 6.57331 4.65873 4.68733 6.09368 numMergedOcc 0
7 mol 16 unq 0 iso 1 dist 5.05803 7.03948 6.2983 6.57331 4.65873 4.68733 6.42835 5.01101 9.87867 6.09368 numMergedOcc 0
8 mol 58 unq 0 iso 0 dist 6.35756 8.89374 6.47744 8.96727 9.87158 14.6599 8.01308 5.86526 9.47022 6.20884 numMergedOcc 0
9 mol 58 unq 0 iso 1 dist 6.35756 8.89374 6.47744 8.01308 5.86526 9.47022 8.96727 9.87158 14.6599 6.20884 numMergedOcc 0
10 mol 72 unq 0 iso 0 dist 9.96708 7.321 9.0131 9.55118 5.69391 6.74416 9.10345 13.4212 5.63793 9.20237 numMergedOcc 0
11 mol 72 unq 0 iso 1 dist 9.96708 7.321 9.0131 9.10345 13.4212 5.63793 9.55118 5.69391 6.74416 9.20237 numMergedOcc 0
12 mol 72 unq 1 iso 0 dist 9.78528 9.02278 11.6894 6.21799 7.47371 5.5067 5.03251 9.67587 4.01021 3.43675 numMergedOcc 0
13 mol 72 unq 1 iso 1 dist 9.78528 9.02278 11.6894 5.03251 9.67587 4.01021 6.21799 7.47371 5.5067 3.43675 numMergedOcc 0
14 mol 72 unq 2 iso 0 dist 9.78528 9.02278 11.6894 6.21799 7.47371 5.5067 7.66093 7.07356 6.40102 5.75711 numMergedOcc 0
15 mol 72 unq 2 iso 1 dist 9.78528 9.02278 11.6894 7.66093 7.07356 6.40102 6.21799 7.47371 5.5067 5.75711 numMergedOcc 0
16 mol 72 unq 2 iso 0 dist 9.78528 9.02278 11.6894 5.03251 9.67587 4.01021 7.66093 7.07356 6.40102 5.26077 numMergedOcc 0
17 mol 72 unq 2 iso 1 dist 9.78528 9.02278 11.6894 7.66093 7.07356 6.40102 5.03251 9.67587 4.01021 5.26077 numMergedOcc 0
18 mol 72 unq 3 iso 0 dist 9.78528 7.321 6.11922 9.55118 9.78221 6.74416 9.10345 11.6634 5.63793 9.20237 numMergedOcc 0
19 mol 72 unq 3 iso 1 dist 9.78528 7.321 6.11922 9.10345 11.6634 5.63793 9.55118 9.78221 6.74416 9.20237 numMergedOcc 0
20 mol 73 unq 0 iso 0 dist 6.19304 4.65521 7.41074 8.68662 6.20232 6.10063 7.4369 5.70116 6.15714 3.30399 numMergedOcc 0
21 mol 73 unq 0 iso 1 dist 6.19304 4.65521 7.41074 7.4369 5.70116 6.15714 8.68662 6.20232 6.10063 3.30399 numMergedOcc 0
22 mol 100 unq 0 iso 0 dist 6.45675 8.72704 7.2495 7.82475 5.43561 12.5061 5.35782 6.30222 12.1093 3.5565 numMergedOcc 0
23 mol 100 unq 0 iso 1 dist 6.45675 8.72704 7.2495 5.35782 6.30222 12.1093 7.82475 5.43561 12.5061 3.5565 numMergedOcc 0
24 mol 100 unq 1 iso 0 dist 7.47343 8.72704 10.1589 7.82475 5.9143 12.5061 5.35782 5.47563 12.1093 3.5565 numMergedOcc 0
25 mol 100 unq 1 iso 1 dist 7.47343 8.72704 10.1589 5.35782 5.47563 12.1093 7.82475 5.9143 12.5061 3.5565 numMergedOcc 0
26 mol 100 unq 2 iso 0 dist 8.86688 8.72704 15.9331 7.82475 5.25234 12.5061 5.35782 5.03232 12.1093 3.5565 numMergedOcc 0
27 mol 100 unq 2 iso 1 dist 8.86688 8.72704 15.9331 5.35782 5.03232 12.1093 7.82475 5.25234 12.5061 3.5565 numMergedOcc 0
28 mol 115 unq 0 iso 0 dist 7.30858 8.66155 11.3902 7.69765 10.3209 9.13361 9.42082 15.3161 6.49835 11.044 numMergedOcc 0
29 mol 115 unq 0 iso 1 dist 7.30858 8.66155 11.3902 9.42082 15.3161 6.49835 7.69765 10.3209 9.13361 11.044 numMergedOcc 0
30 mol 115 unq 1 iso 0 dist 5.83991 8.66155 6.09023 7.69765 4.48636 9.13361 9.42082 6.63111 6.49835 11.044 numMergedOcc 0
31 mol 115 unq 1 iso 1 dist 5.83991 8.66155 6.09023 9.42082 6.63111 6.49835 7.69765 4.48636 9.13361 11.044 numMergedOcc 0
32 mol 115 unq 2 iso 0 dist 7.88312 8.66155 4.61908 7.69765 11.835 9.13361 9.42082 6.07067 6.49835 11.044 numMergedOcc 0
33 mol 115 unq 2 iso 1 dist 7.88312 8.66155 4.61908 9.42082 6.07067 6.49835 7.69765 11.835 9.13361 11.044 numMergedOcc 0
34 mol 134 unq 0 iso 0 dist 6.37586 5.42582 5.41704 9.33924 6.95573 6.0991 7.93372 8.06642 5.67107 11.4107 numMergedOcc 0
35 mol 134 unq 0 iso 1 dist 6.37586 5.42582 5.41704 7.93372 8.06642 5.67107 9.33924 6.95573 6.0991 11.4107 numMergedOcc 0
36 mol 134 unq 1 iso 0 dist 9.71307 5.42582 6.17103 9.33924 10.2026 6.0991 7.93372 4.00092 5.67107 11.4107 numMergedOcc 0
37 mol 134 unq 1 iso 1 dist 9.71307 5.42582 6.17103 7.93372 4.00092 5.67107 9.33924 10.2026 6.0991 11.4107 numMergedOcc 0
38 mol 142 unq 0 iso 0 dist 9.2313 7.15475 9.49653 7.81207 4.67662 5.26247 7.18002 13.5913 12.2806 13.4681 numMergedOcc 0
39 mol 142 unq 0 iso 1 dist 9.2313 7.15475 9.49653 7.18002 13.5913 12.2806 7.81207 4.67662 5.26247 13.4681 numMergedOcc 0
40 mol 142 unq 1 iso 0 dist 7.73169 7.15475 7.53854 7.81207 5.81599 5.26247 7.18002 9.99555 12.2806 13.4681 numMergedOcc 0
41 mol 142 unq 1 iso 1 dist 7.73169 7.15475 7.53854 7.18002 9.99555 12.2806 7.81207 5.81599 5.26247 13.4681 numMergedOcc 0
42 mol 142 unq 2 iso 0 dist 8.96657 7.15475 10.3477 7.81207 11.1 5.26247 7.18002 6.52253 12.2806 13.4681 numMergedOcc 0
43 mol 142 unq 2 iso 1 dist 8.96657 7.15475 10.3477 7.18002 6.52253 12.2806 7.81207 11.1 5.26247 13.4681 numMergedOcc 0
44 mol 167 unq 0 iso 0 dist 9.87651 8.62646 6.58937 7.20495 7.87971 4.15547 9.2289 12.0033 7.0046 9.25262 numMergedOcc 0
45 mol 167 unq 0 iso 1 dist 9.87651 8.62646 6.58937 9.2289 12.0033 7.0046 7.20495 7.87971 4.15547 9.25262 numMergedOcc 0
46 mol 167 unq 1 iso 0 dist 9.87651 8.62646 6.58937 7.20495 7.87971 4.15547 7.02548 11.6011 6.24722 6.81449 numMergedOcc 0
47 mol 167 unq 1 iso 1 dist 9.87651 8.62646 6.58937 7.02548 11.6011 6.24722 7.20495 7.87971 4.15547 6.81449 numMergedOcc 0
48 mol 167 unq 1 iso 0 dist 9.87651 8.62646 6.58937 9.2289 12.0033 7.0046 7.02548 11.6011 6.24722 3.55199 numMergedOcc 0
49 mol 167 unq 1 iso 1 dist 9.87651 8.62646 6.58937 7.02548 11.6011 6.24722 9.2289 12.0033 7.0046 3.55199 numMergedOcc 0
50 mol 181 unq 0 iso 0 dist 7.81386 7.98142 9.53462 6.64173 6.8757 4.48306 9.01624 5.71898 12.2513 11.196 numMergedOcc 0
51 mol 181 unq 0 iso 1 dist 7.81386 7.98142 9.53462 9.01624 5.71898 12.2513 6.64173 6.8757 4.48306 11.196 numMergedOcc 0
52 mol 181 unq 1 iso 0 dist 7.81386 7.98142 9.53462 6.64173 6.8757 4.48306 9.55105 5.83796 10.2172 10.1041 numMergedOcc 0
53 mol 181 unq 1 iso 1 dist 7.81386 7.98142 9.53462 9.55105 5.83796 10.2172 6.64173 6.8757 4.48306 10.1041 numMergedOcc 0
54 mol 181 unq 1 iso 0 dist 7.81386 7.98142 9.53462 9.01624 5.71898 12.2513 9.55105 5.83796 10.2172 3.55187 numMergedOcc 0
55 mol 181 unq 1 iso 1 dist 7.81386 7.98142 9.53462 9.55105 5.83796 10.2172 9.01624 5.71898 12.2513 3.55187 numMergedOcc 0
56 mol 181 unq 2 iso 0 dist 7.81386 7.37327 11.1462 6.64173 6.8757 4.88823 9.01624 5.71898 14.8923 11.196 numMergedOcc 0
57 mol 181 unq 2 iso 1 dist 7.81386 7.37327 11.1462 9.01624 5.71898 14.8923 6.64173 6.8757 4.88823 11.196 numMergedOcc 0
58 mol 181 unq 3 iso 0 dist 7.81386 7.37327 11.1462 6.64173 6.8757 4.88823 9.55105 5.83796 14.2334 10.1041 numMergedOcc 0
59 mol 181 unq 3 iso 1 dist 7.81386 7.37327 11.1462 9.55105 5.83796 14.2334 6.64173 6.8757 4.88823 10.1041 numMergedOcc 0
60 mol 181 unq 3 iso 0 dist 7.81386 7.37327 11.1462 9.01624 5.71898 14.8923 9.55105 5.83796 14.2334 3.55187 numMergedOcc 0
61 mol 181 unq 3 iso 1 dist 7.81386 7.37327 11.1462 9.55105 5.83796 14.2334 9.01624 5.71898 14.8923 3.55187 numMergedOcc 0
62 mol 181 unq 4 iso 0 dist 7.63312 7.98142 9.60512 6.64173 10.6474 4.48306 9.01624 5.93724 12.2513 11.196 numMergedOcc 0
63 mol 181 unq 4 iso 1 dist 7.63312 7.98142 9.60512 9.01624 5.93724 12.2513 6.64173 10.6474 4.48306 11.196 numMergedOcc 0
64 mol 181 unq 5 iso 0 dist 7.63312 7.98142 9.60512 6.64173 10.6474 4.48306 9.55105 5.12833 10.2172 10.1041 numMergedOcc 0
65 mol 181 unq 5 iso 1 dist 7.63312 7.98142 9.60512 9.55105 5.12833 10.2172 6.64173 10.6474 4.48306 10.1041 numMergedOcc 0
66 mol 181 unq 5 iso 0 dist 7.63312 7.98142 9.60512 9.01624 5.93724 12.2513 9.55105 5.12833 10.2172 3.55187 numMergedOcc 0
67 mol 181 unq 5 iso 1 dist 7.63312 7.98142 9.60512 9.55105 5.12833 10.2172 9.01624 5.93724 12.2513 3.55187 numMergedOcc 0
68 mol 181 unq 6 iso 0 dist 7.63312 7.37327 13.3389 6.64173 10.6474 4.88823 9.01624 5.93724 14.8923 11.196 numMergedOcc 0
69 mol 181 unq 6 iso 1 dist 7.63312 7.37327 13.3389 9.01624 5.93724 14.8923 6.64173 10.6474 4.88823 11.196 numMergedOcc 0
70 mol 181 unq 7 iso 0 dist 7.63312 7.37327 13.3389 6.64173 10.6474 4.88823 9.55105 5.12833 14.2334 10.1041 numMergedOcc 0
71 mol 181 unq 7 iso 1 dist 7.63312 7.37327 13.3389 9.55105 5.12833 14.2334 6.64173 10.6474 4.88823 10.1041 numMergedOcc 0
72 mol 181 unq 7 iso 0 dist 7.63312 7.37327 13.3389 9.01624 5.93724 14.8923 9.55105 5.12833 14.2334 3.55187 numMergedOcc 0
73 mol 181 unq 7 iso 1 dist 7.63312 7.37327 13.3389 9.55105 5.12833 14.2334 9.01624 5.93724 14.8923 3.55187 numMergedOcc 0
74 mol 192 unq 0 iso 0 dist 5.59424 8.36822 5.71262 9.78634 9.53265 10.3099 5.64942 6.35474 10.1087 5.9655 numMergedOcc 0
75 mol 192 unq 0 iso 1 dist 5.59424 8.36822 5.71262 5.64942 6.35474 10.1087 9.78634 9.53265 10.3099 5.9655 numMergedOcc 0
76 mol 192 unq 1 iso 0 dist 5.59424 8.36822 5.71262 9.78634 9.53265 10.3099 7.43054 5.25965 10.0566 7.70298 numMergedOcc 0
77 mol 192 unq 1 iso 1 dist 5.59424 8.36822 5.71262 7.43054 5.25965 10.0566 9.78634 9.53265 10.3099 7.70298 numMergedOcc 0
78 mol 192 unq 1 iso 0 dist 5.59424 8.36822 5.71262 5.64942 6.35474 10.1087 7.43054 5.25965 10.0566 3.60331 numMergedOcc 0
79 mol 192 unq 1 iso 1 dist 5.59424 8.36822 5.71262 7.43054 5.25965 10.0566 5.64942 6.35474 10.1087 3.60331 numMergedOcc 0
80 mol 259 unq 0 iso 0 dist 7.88519 7.48005 11.6195 9.63573 7.20604 9.98303 7.66153 8.8603 14.0829 10.3051 numMergedOcc 0
81 mol 259 unq 0 iso 1 dist 7.88519 7.48005 11.6195 7.66153 8.8603 14.0829 9.63573 7.20604 9.98303 10.3051 numMergedOcc 0
82 mol 259 unq 1 iso 0 dist 7.84554 7.48005 11.8736 9.63573 5.05362 9.98303 7.66153 5.8801 14.0829 10.3051 numMergedOcc 0
83 mol 259 unq 1 iso 1 dist 7.84554 7.48005 11.8736 7.66153 5.8801 14.0829 9.63573 5.05362 9.98303 10.3051 numMergedOcc 0
84 mol 259 unq 2 iso 0 dist 7.46176 7.48005 5.79468 9.63573 5.21606 9.98303 7.66153 11.8896 14.0829 10.3051 numMergedOcc 0
85 mol 259 unq 2 iso 1 dist 7.46176 7.48005 5.79468 7.66153 11.8896 14.0829 9.63573 5.21606 9.98303 10.3051 numMergedOcc 0
86 mol 259 unq 3 iso 0 dist 5.30224 6.77938 4.99891 8.03219 4.04513 8.90322 6.9899 7.09907 9.2872 8.0048 numMergedOcc 0
87 mol 259 unq 3 iso 1 dist 5.30224 6.77938 4.99891 6.9899 7.09907 9.2872 8.03219 4.04513 8.90322 8.0048 numMergedOcc 0
88 mol 259 unq 4 iso 0 dist 5.30224 7.76676 5.32839 8.03219 4.04513 7.27192 6.9899 7.09907 4.61451 8.0048 numMergedOcc 0
89 mol 259 unq 4 iso 1 dist 5.30224 7.76676 5.32839 6.9899 7.09907 4.61451 8.03219 4.04513 7.27192 8.0048 numMergedOcc 0
90 mol 259 unq 5 iso 0 dist 9.18903 7.48005 12.6649 9.63573 7.46841 9.98303 7.66153 5.81576 14.0829 10.3051 numMergedOcc 0
91 mol 259 unq 5 iso 1 dist 9.18903 7.48005 12.6649 7.66153 5.81576 14.0829 9.63573 7.46841 9.98303 10.3051 numMergedOcc 0
92 mol 277 unq 0 iso 0 dist 9.7748 9.41725 6.58374 9.35539 11.4555 7.07508 8.9682 17.6038 18.3854 16.9644 numMergedOcc 0
93 mol 277 unq 0 iso 1 dist 9.7748 9.41725 6.58374 8.9682 17.6038 18.3854 9.35539 11.4555 7.07508 16.9644 numMergedOcc 0
94 mol 277 unq 1 iso 0 dist 9.7748 9.41725 6.58374 9.35539 11.4555 7.07508 6.92711 14.772 16.1088 15.8851 numMergedOcc 0
95 mol 277 unq 1 iso 1 dist 9.7748 9.41725 6.58374 6.92711 14.772 16.1088 9.35539 11.4555 7.07508 15.8851 numMergedOcc 0
96 mol 277 unq 1 iso 0 dist 9.7748 9.41725 6.58374 8.9682 17.6038 18.3854 6.92711 14.772 16.1088 3.39114 numMergedOcc 0
97 mol 277 unq 1 iso 1 dist 9.7748 9.41725 6.58374 6.92711 14.772 16.1088 8.9682 17.6038 18.3854 3.39114 numMergedOcc 0
