0 mol 18 unq 0 iso 0 dist 8.52106 10.6757 8.80193 11.5747 9.35863 3.84273 6.11048 5.04478 11.0746 10.6819 numMergedOcc 0
1 mol 18 unq 0 iso 1 dist 8.52106 10.6757 8.80193 6.11048 5.04478 11.0746 11.5747 9.35863 3.84273 10.6819 numMergedOcc 0
2 mol 18 unq 1 iso 0 dist 6.32451 7.62011 8.80193 6.96996 9.35863 3.84273 4.52259 5.04478 11.0746 10.6819 numMergedOcc 0
3 mol 18 unq 1 iso 1 dist 6.32451 7.62011 8.80193 4.52259 5.04478 11.0746 6.96996 9.35863 3.84273 10.6819 numMergedOcc 0
4 mol 21 unq 0 iso 0 dist 6.08338 10.6971 6.93185 14.0241 9.35562 3.76294 4.20001 8.63857 12.9404 15.9052 numMergedOcc 0
5 mol 21 unq 0 iso 1 dist 6.08338 10.6971 6.93185 4.20001 8.63857 12.9404 14.0241 9.35562 3.76294 15.9052 numMergedOcc 0
6 mol 39 unq 0 iso 0 dist 7.45237 7.401 6.47855 9.26784 8.94353 10.5824 10.2083 7.30265 3.91611 9.75478 numMergedOcc 0
7 mol 39 unq 0 iso 1 dist 7.45237 7.401 6.47855 10.2083 7.30265 3.91611 9.26784 8.94353 10.5824 9.75478 numMergedOcc 0
8 mol 119 unq 0 iso 0 dist 7.39889 5.92984 7.26955 6.30721 6.55202 10.3622 14.443 9.08536 14.9264 12.7135 numMergedOcc 0
9 mol 119 unq 0 iso 1 dist 7.39889 5.92984 7.26955 14.443 9.08536 14.9264 6.30721 6.55202 10.3622 12.7135 numMergedOcc 0
10 mol 119 unq 1 iso 0 dist 9.63176 15.5019 7.26955 6.9194 6.55202 10.3622 9.68677 9.08536 14.9264 12.7135 numMergedOcc 0
11 mol 119 unq 1 iso 1 dist 9.63176 15.5019 7.26955 9.68677 9.08536 14.9264 6.9194 6.55202 10.3622 12.7135 numMergedOcc 0
12 mol 119 unq 2 iso 0 dist 7.44174 10.314 7.26955 12.4621 6.55202 10.3622 6.20019 9.08536 14.9264 12.7135 numMergedOcc 0
13 mol 119 unq 2 iso 1 dist 7.44174 10.314 7.26955 6.20019 9.08536 14.9264 12.4621 6.55202 10.3622 12.7135 numMergedOcc 0
14 mol 126 unq 0 iso 0 dist 7.75534 6.0268 7.36017 5.42561 8.7789 3.9234 10.7549 9.93613 5.50104 6.16496 numMergedOcc 0
15 mol 126 unq 0 iso 1 dist 7.75534 6.0268 7.36017 10.7549 9.93613 5.50104 5.42561 8.7789 3.9234 6.16496 numMergedOcc 0
16 mol 126 unq 1 iso 0 dist 7.75534 8.01268 5.14819 5.42561 8.7789 6.1079 10.7549 9.93613 7.02562 6.16496 numMergedOcc 0
17 mol 126 unq 1 iso 1 dist 7.75534 8.01268 5.14819 10.7549 9.93613 7.02562 5.42561 8.7789 6.1079 6.16496 numMergedOcc 0
18 mol 126 unq 2 iso 0 dist 7.75534 10.2072 6.84245 5.42561 8.7789 9.58426 10.7549 9.93613 11.1195 6.16496 numMergedOcc 0
19 mol 126 unq 2 iso 1 dist 7.75534 10.2072 6.84245 10.7549 9.93613 11.1195 5.42561 8.7789 9.58426 6.16496 numMergedOcc 0
20 mol 126 unq 3 iso 0 dist 9.06011 10.1326 7.36017 7.47528 8.7789 3.9234 11.9496 9.93613 5.50104 6.16496 numMergedOcc 0
21 mol 126 unq 3 iso 1 dist 9.06011 10.1326 7.36017 11.9496 9.93613 5.50104 7.47528 8.7789 3.9234 6.16496 numMergedOcc 0
22 mol 126 unq 4 iso 0 dist 9.06011 6.51507 5.14819 7.47528 8.7789 6.1079 11.9496 9.93613 7.02562 6.16496 numMergedOcc 0
23 mol 126 unq 4 iso 1 dist 9.06011 6.51507 5.14819 11.9496 9.93613 7.02562 7.47528 8.7789 6.1079 6.16496 numMergedOcc 0
24 mol 126 unq 5 iso 0 dist 9.06011 5.78149 6.84245 7.47528 8.7789 9.58426 11.9496 9.93613 11.1195 6.16496 numMergedOcc 0
25 mol 126 unq 5 iso 1 dist 9.06011 5.78149 6.84245 11.9496 9.93613 11.1195 7.47528 8.7789 9.58426 6.16496 numMergedOcc 0
26 mol 173 unq 0 iso 0 dist 7.93331 6.14414 8.41245 12.4131 8.62366 16.0084 8.85462 9.44973 13.8465 6.03503 numMergedOcc 0
27 mol 173 unq 0 iso 1 dist 7.93331 6.14414 8.41245 8.85462 9.44973 13.8465 12.4131 8.62366 16.0084 6.03503 numMergedOcc 0
28 mol 173 unq 1 iso 0 dist 7.93331 6.14414 8.41245 12.4131 8.62366 16.0084 6.91529 6.52508 11.2063 7.19559 numMergedOcc 0
29 mol 173 unq 1 iso 1 dist 7.93331 6.14414 8.41245 6.91529 6.52508 11.2063 12.4131 8.62366 16.0084 7.19559 numMergedOcc 0
30 mol 173 unq 1 iso 0 dist 7.93331 6.14414 8.41245 8.85462 9.44973 13.8465 6.91529 6.52508 11.2063 6.51246 numMergedOcc 0
31 mol 173 unq 1 iso 1 dist 7.93331 6.14414 8.41245 6.91529 6.52508 11.2063 8.85462 9.44973 13.8465 6.51246 numMergedOcc 0
32 mol 173 unq 2 iso 0 dist 7.93331 4.72839 6.64779 12.4131 8.62366 11.3761 8.85462 9.44973 9.90783 6.03503 numMergedOcc 0
33 mol 173 unq 2 iso 1 dist 7.93331 4.72839 6.64779 8.85462 9.44973 9.90783 12.4131 8.62366 11.3761 6.03503 numMergedOcc 0
34 mol 173 unq 3 iso 0 dist 7.93331 4.72839 6.64779 12.4131 8.62366 11.3761 6.91529 6.52508 4.60149 7.19559 numMergedOcc 0
35 mol 173 unq 3 iso 1 dist 7.93331 4.72839 6.64779 6.91529 6.52508 4.60149 12.4131 8.62366 11.3761 7.19559 numMergedOcc 0
36 mol 173 unq 3 iso 0 dist 7.93331 4.72839 6.64779 8.85462 9.44973 9.90783 6.91529 6.52508 4.60149 6.51246 numMergedOcc 0
37 mol 173 unq 3 iso 1 dist 7.93331 4.72839 6.64779 6.91529 6.52508 4.60149 8.85462 9.44973 9.90783 6.51246 numMergedOcc 0
38 mol 173 unq 4 iso 0 dist 6.98095 5.27321 8.41245 12.5815 8.62366 16.0084 9.65654 9.44973 13.8465 6.03503 numMergedOcc 0
39 mol 173 unq 4 iso 1 dist 6.98095 5.27321 8.41245 9.65654 9.44973 13.8465 12.5815 8.62366 16.0084 6.03503 numMergedOcc 0
40 mol 173 unq 5 iso 0 dist 6.98095 5.27321 8.41245 12.5815 8.62366 16.0084 9.44845 6.52508 11.2063 7.19559 numMergedOcc 0
41 mol 173 unq 5 iso 1 dist 6.98095 5.27321 8.41245 9.44845 6.52508 11.2063 12.5815 8.62366 16.0084 7.19559 numMergedOcc 0
42 mol 173 unq 5 iso 0 dist 6.98095 5.27321 8.41245 9.65654 9.44973 13.8465 9.44845 6.52508 11.2063 6.51246 numMergedOcc 0
43 mol 173 unq 5 iso 1 dist 6.98095 5.27321 8.41245 9.44845 6.52508 11.2063 9.65654 9.44973 13.8465 6.51246 numMergedOcc 0
44 mol 173 unq 6 iso 0 dist 6.98095 8.07089 6.64779 12.5815 8.62366 11.3761 9.65654 9.44973 9.90783 6.03503 numMergedOcc 0
45 mol 173 unq 6 iso 1 dist 6.98095 8.07089 6.64779 9.65654 9.44973 9.90783 12.5815 8.62366 11.3761 6.03503 numMergedOcc 0
46 mol 173 unq 7 iso 0 dist 6.98095 8.07089 6.64779 12.5815 8.62366 11.3761 9.44845 6.52508 4.60149 7.19559 numMergedOcc 0
47 mol 173 unq 7 iso 1 dist 6.98095 8.07089 6.64779 9.44845 6.52508 4.60149 12.5815 8.62366 11.3761 7.19559 numMergedOcc 0
48 mol 173 unq 7 iso 0 dist 6.98095 8.07089 6.64779 9.65654 9.44973 9.90783 9.44845 6.52508 4.60149 6.51246 numMergedOcc 0
49 mol 173 unq 7 iso 1 dist 6.98095 8.07089 6.64779 9.44845 6.52508 4.60149 9.65654 9.44973 9.90783 6.51246 numMergedOcc 0
50 mol 173 unq 8 iso 0 dist 8.31897 10.8609 8.41245 8.63452 8.62366 16.0084 4.83786 9.44973 13.8465 6.03503 numMergedOcc 0
51 mol 173 unq 8 iso 1 dist 8.31897 10.8609 8.41245 4.83786 9.44973 13.8465 8.63452 8.62366 16.0084 6.03503 numMergedOcc 0
52 mol 173 unq 9 iso 0 dist 8.31897 10.8609 8.41245 8.63452 8.62366 16.0084 3.74688 6.52508 11.2063 7.19559 numMergedOcc 0
53 mol 173 unq 9 iso 1 dist 8.31897 10.8609 8.41245 3.74688 6.52508 11.2063 8.63452 8.62366 16.0084 7.19559 numMergedOcc 0
54 mol 173 unq 9 iso 0 dist 8.31897 10.8609 8.41245 4.83786 9.44973 13.8465 3.74688 6.52508 11.2063 6.51246 numMergedOcc 0
55 mol 173 unq 9 iso 1 dist 8.31897 10.8609 8.41245 3.74688 6.52508 11.2063 4.83786 9.44973 13.8465 6.51246 numMergedOcc 0
56 mol 173 unq 10 iso 0 dist 8.31897 5.70743 6.64779 8.63452 8.62366 11.3761 4.83786 9.44973 9.90783 6.03503 numMergedOcc 0
57 mol 173 unq 10 iso 1 dist 8.31897 5.70743 6.64779 4.83786 9.44973 9.90783 8.63452 8.62366 11.3761 6.03503 numMergedOcc 0
58 mol 173 unq 11 iso 0 dist 8.31897 5.70743 6.64779 8.63452 8.62366 11.3761 3.74688 6.52508 4.60149 7.19559 numMergedOcc 0
59 mol 173 unq 11 iso 1 dist 8.31897 5.70743 6.64779 3.74688 6.52508 4.60149 8.63452 8.62366 11.3761 7.19559 numMergedOcc 0
60 mol 173 unq 11 iso 0 dist 8.31897 5.70743 6.64779 4.83786 9.44973 9.90783 3.74688 6.52508 4.60149 6.51246 numMergedOcc 0
61 mol 173 unq 11 iso 1 dist 8.31897 5.70743 6.64779 3.74688 6.52508 4.60149 4.83786 9.44973 9.90783 6.51246 numMergedOcc 0
62 mol 181 unq 0 iso 0 dist 4.93785 7.77758 7.05653 6.8757 9.09234 4.98436 5.71898 6.76746 11.9796 11.196 numMergedOcc 0
63 mol 181 unq 0 iso 1 dist 4.93785 7.77758 7.05653 5.71898 6.76746 11.9796 6.8757 9.09234 4.98436 11.196 numMergedOcc 0
64 mol 181 unq 1 iso 0 dist 4.93785 7.77758 7.05653 6.8757 9.09234 4.98436 5.83796 8.92098 12.3589 10.1041 numMergedOcc 0
65 mol 181 unq 1 iso 1 dist 4.93785 7.77758 7.05653 5.83796 8.92098 12.3589 6.8757 9.09234 4.98436 10.1041 numMergedOcc 0
66 mol 181 unq 1 iso 0 dist 4.93785 7.77758 7.05653 5.71898 6.76746 11.9796 5.83796 8.92098 12.3589 3.55187 numMergedOcc 0
67 mol 181 unq 1 iso 1 dist 4.93785 7.77758 7.05653 5.83796 8.92098 12.3589 5.71898 6.76746 11.9796 3.55187 numMergedOcc 0
68 mol 194 unq 0 iso 0 dist 5.48258 7.11753 8.52969 4.66791 7.10155 7.41775 5.97754 6.11135 11.4789 5.31005 numMergedOcc 0
69 mol 194 unq 0 iso 1 dist 5.48258 7.11753 8.52969 5.97754 6.11135 11.4789 4.66791 7.10155 7.41775 5.31005 numMergedOcc 0
70 mol 234 unq 0 iso 0 dist 9.5707 10.0059 7.43663 3.95629 8.27411 11.1693 15.9732 6.96257 10.7351 15.1017 numMergedOcc 0
71 mol 234 unq 0 iso 1 dist 9.5707 10.0059 7.43663 15.9732 6.96257 10.7351 3.95629 8.27411 11.1693 15.1017 numMergedOcc 0
72 mol 259 unq 0 iso 0 dist 7.48005 8.81835 8.71497 10.282 8.84648 7.57379 10.067 6.23661 4.47425 8.0048 numMergedOcc 0
73 mol 259 unq 0 iso 1 dist 7.48005 8.81835 8.71497 10.067 6.23661 4.47425 10.282 8.84648 7.57379 8.0048 numMergedOcc 0
74 mol 259 unq 1 iso 0 dist 8.37865 8.75685 8.71497 4.04513 8.84648 7.57379 7.09907 6.23661 4.47425 8.0048 numMergedOcc 0
75 mol 259 unq 1 iso 1 dist 8.37865 8.75685 8.71497 7.09907 6.23661 4.47425 4.04513 8.84648 7.57379 8.0048 numMergedOcc 0
76 mol 267 unq 0 iso 0 dist 8.76007 9.33806 9.01354 11.5903 6.32877 14.8427 9.15724 9.48115 16.1143 6.14857 numMergedOcc 0
77 mol 267 unq 0 iso 1 dist 8.76007 9.33806 9.01354 9.15724 9.48115 16.1143 11.5903 6.32877 14.8427 6.14857 numMergedOcc 0
78 mol 267 unq 1 iso 0 dist 8.76007 9.33806 9.01354 11.5903 6.32877 14.8427 5.65969 8.38545 5.32312 12.5387 numMergedOcc 0
79 mol 267 unq 1 iso 1 dist 8.76007 9.33806 9.01354 5.65969 8.38545 5.32312 11.5903 6.32877 14.8427 12.5387 numMergedOcc 0
80 mol 267 unq 2 iso 0 dist 8.76007 9.33806 9.01354 11.5903 6.32877 14.8427 9.22276 5.08174 5.68457 11.3792 numMergedOcc 0
81 mol 267 unq 2 iso 1 dist 8.76007 9.33806 9.01354 9.22276 5.08174 5.68457 11.5903 6.32877 14.8427 11.3792 numMergedOcc 0
82 mol 267 unq 3 iso 0 dist 8.76007 9.33806 9.01354 11.5903 6.32877 14.8427 6.06209 6.10838 5.41564 11.7355 numMergedOcc 0
83 mol 267 unq 3 iso 1 dist 8.76007 9.33806 9.01354 6.06209 6.10838 5.41564 11.5903 6.32877 14.8427 11.7355 numMergedOcc 0
84 mol 267 unq 1 iso 0 dist 8.76007 9.33806 9.01354 9.15724 9.48115 16.1143 5.65969 8.38545 5.32312 12.3649 numMergedOcc 0
85 mol 267 unq 1 iso 1 dist 8.76007 9.33806 9.01354 5.65969 8.38545 5.32312 9.15724 9.48115 16.1143 12.3649 numMergedOcc 0
86 mol 267 unq 2 iso 0 dist 8.76007 9.33806 9.01354 9.15724 9.48115 16.1143 9.22276 5.08174 5.68457 13.5886 numMergedOcc 0
87 mol 267 unq 2 iso 1 dist 8.76007 9.33806 9.01354 9.22276 5.08174 5.68457 9.15724 9.48115 16.1143 13.5886 numMergedOcc 0
88 mol 267 unq 3 iso 0 dist 8.76007 9.33806 9.01354 9.15724 9.48115 16.1143 6.06209 6.10838 5.41564 12.2591 numMergedOcc 0
89 mol 267 unq 3 iso 1 dist 8.76007 9.33806 9.01354 6.06209 6.10838 5.41564 9.15724 9.48115 16.1143 12.2591 numMergedOcc 0
90 mol 267 unq 2 iso 0 dist 8.76007 9.33806 9.01354 5.65969 8.38545 5.32312 9.22276 5.08174 5.68457 7.9327 numMergedOcc 0
91 mol 267 unq 2 iso 1 dist 8.76007 9.33806 9.01354 9.22276 5.08174 5.68457 5.65969 8.38545 5.32312 7.9327 numMergedOcc 0
92 mol 267 unq 3 iso 0 dist 8.76007 9.33806 9.01354 5.65969 8.38545 5.32312 6.06209 6.10838 5.41564 5.97578 numMergedOcc 0
93 mol 267 unq 3 iso 1 dist 8.76007 9.33806 9.01354 6.06209 6.10838 5.41564 5.65969 8.38545 5.32312 5.97578 numMergedOcc 0
94 mol 267 unq 3 iso 0 dist 8.76007 9.33806 9.01354 9.22276 5.08174 5.68457 6.06209 6.10838 5.41564 3.51278 numMergedOcc 0
95 mol 267 unq 3 iso 1 dist 8.76007 9.33806 9.01354 6.06209 6.10838 5.41564 9.22276 5.08174 5.68457 3.51278 numMergedOcc 0
