0 mol 24 unq 0 iso 0 dist 6.86014 8.86116 10.0952 7.95042 5.69214 5.11636 5.39241 9.75144 12.4274 11.8884 numMergedOcc 0
1 mol 43 unq 0 iso 0 dist 6.20293 5.73819 5.06502 6.75943 5.41726 4.96926 9.49077 9.83618 13.5377 13.07 numMergedOcc 0
2 mol 43 unq 1 iso 0 dist 6.20293 8.93915 6.45462 6.75943 5.41726 10.0383 9.49077 9.83618 13.7177 13.07 numMergedOcc 0
3 mol 45 unq 0 iso 0 dist 7.58835 7.2846 8.81358 9.33906 5.1274 6.42339 6.89191 9.20119 12.1257 13.126 numMergedOcc 0
4 mol 58 unq 0 iso 0 dist 6.64012 9.4099 6.47414 9.08221 4.00553 8.55984 5.24906 6.46761 9.73139 10.1478 numMergedOcc 0
5 mol 58 unq 1 iso 0 dist 6.64012 9.4099 6.47414 9.08221 4.00553 8.55984 5.11205 7.58407 6.31428 10.7327 numMergedOcc 0
6 mol 58 unq 2 iso 0 dist 9.4099 6.64012 6.47414 9.08221 8.55984 4.00553 5.24906 9.73139 6.46761 10.1478 numMergedOcc 0
7 mol 58 unq 3 iso 0 dist 9.4099 6.64012 6.47414 9.08221 8.55984 4.00553 5.11205 6.31428 7.58407 10.7327 numMergedOcc 0
8 mol 72 unq 0 iso 0 dist 9.96708 8.8178 10.7394 7.12321 7.47371 4.27726 9.0131 7.321 13.3133 9.14817 numMergedOcc 0
9 mol 72 unq 1 iso 0 dist 9.96708 9.78528 8.24309 9.55118 5.69391 9.78221 7.11552 6.77912 11.9814 5.4605 numMergedOcc 0
10 mol 72 unq 2 iso 0 dist 9.96708 9.78528 8.24309 9.10345 13.4212 11.6634 7.11552 6.77912 11.9814 10.8476 numMergedOcc 0
11 mol 72 unq 3 iso 0 dist 9.78528 9.96708 8.24309 9.55118 9.78221 5.69391 11.6894 9.02278 12.0903 16.0371 numMergedOcc 0
12 mol 72 unq 4 iso 0 dist 9.78528 9.96708 8.24309 9.10345 11.6634 13.4212 11.6894 9.02278 12.0903 18.3118 numMergedOcc 0
13 mol 85 unq 0 iso 0 dist 6.19965 7.95579 4.26409 7.7068 4.41789 6.36397 11.6116 9.47876 13.6587 10.7558 numMergedOcc 0
14 mol 85 unq 1 iso 0 dist 6.19965 7.66905 6.9948 7.7068 4.41789 5.59906 11.6116 9.47876 7.22293 10.7558 numMergedOcc 0
15 mol 85 unq 2 iso 0 dist 7.66905 7.95579 10.7229 7.7068 5.59906 6.36397 11.6116 7.22293 13.6587 10.7558 numMergedOcc 0
16 mol 85 unq 3 iso 0 dist 7.66905 6.19965 6.9948 7.7068 5.59906 4.41789 11.6116 7.22293 9.47876 10.7558 numMergedOcc 0
17 mol 100 unq 0 iso 0 dist 9.60661 6.65086 5.88134 8.91882 4.03277 6.23008 10.9608 6.58204 7.75343 10.259 numMergedOcc 0
18 mol 100 unq 1 iso 0 dist 7.47343 6.45675 5.33144 7.82475 5.9143 5.43561 15.209 7.75343 11.8016 11.3652 numMergedOcc 0
19 mol 100 unq 2 iso 0 dist 7.47343 6.45675 5.33144 5.35782 5.47563 6.30222 15.209 7.75343 11.8016 12.1809 numMergedOcc 0
20 mol 100 unq 3 iso 0 dist 7.47343 8.86688 10.1407 7.82475 5.9143 5.25234 15.209 7.75343 15.6924 11.3652 numMergedOcc 0
21 mol 100 unq 4 iso 0 dist 7.47343 8.86688 10.1407 5.35782 5.47563 5.03232 15.209 7.75343 15.6924 12.1809 numMergedOcc 0
22 mol 100 unq 5 iso 0 dist 6.65086 9.60661 5.88134 8.91882 6.23008 4.03277 10.9608 7.75343 6.58204 10.259 numMergedOcc 0
23 mol 115 unq 0 iso 0 dist 9.33865 6.11741 8.02349 6.39384 6.63111 6.07067 10.7942 7.76729 12.9821 8.0168 numMergedOcc 0
24 mol 115 unq 1 iso 0 dist 9.33865 5.83991 7.69052 6.24825 6.95773 6.01673 6.09023 9.66954 8.66155 10.8109 numMergedOcc 0
25 mol 115 unq 2 iso 0 dist 9.33865 5.83991 7.69052 6.24825 6.95773 6.01673 10.2377 7.64585 12.2309 7.65255 numMergedOcc 0
26 mol 115 unq 3 iso 0 dist 5.83991 7.30858 10.8507 7.69765 4.48636 10.3209 10.9739 7.76729 17.6696 10.1174 numMergedOcc 0
27 mol 115 unq 4 iso 0 dist 5.83991 7.30858 10.8507 9.42082 6.63111 15.3161 10.9739 7.76729 17.6696 8.0168 numMergedOcc 0
28 mol 115 unq 5 iso 0 dist 5.83991 7.88312 8.02349 7.69765 4.48636 11.835 10.9739 7.76729 12.9821 10.1174 numMergedOcc 0
29 mol 115 unq 6 iso 0 dist 5.83991 7.88312 8.02349 9.42082 6.63111 6.07067 10.9739 7.76729 12.9821 8.0168 numMergedOcc 0
30 mol 115 unq 7 iso 0 dist 5.83991 9.33865 7.69052 6.24825 6.01673 6.95773 6.09023 8.66155 9.66954 10.8109 numMergedOcc 0
31 mol 115 unq 8 iso 0 dist 6.11741 9.33865 8.02349 6.39384 6.07067 6.63111 10.8292 6.99777 13.9977 12.9982 numMergedOcc 0
32 mol 115 unq 9 iso 0 dist 6.11741 9.33865 8.02349 6.39384 6.07067 6.63111 6.12943 9.14376 9.65429 10.7985 numMergedOcc 0
33 mol 115 unq 10 iso 0 dist 7.88312 7.30858 11.5723 7.69765 11.835 10.3209 11.7126 6.99777 11.695 16.7897 numMergedOcc 0
34 mol 115 unq 11 iso 0 dist 7.88312 7.30858 11.5723 7.69765 11.835 10.3209 4.62962 9.14376 10.0603 12.0921 numMergedOcc 0
35 mol 115 unq 12 iso 0 dist 7.88312 7.30858 11.5723 9.42082 6.07067 15.3161 11.7126 6.99777 11.695 12.9982 numMergedOcc 0
36 mol 115 unq 13 iso 0 dist 7.88312 7.30858 11.5723 9.42082 6.07067 15.3161 4.62962 9.14376 10.0603 10.7985 numMergedOcc 0
37 mol 115 unq 14 iso 0 dist 7.88312 5.83991 8.02349 7.69765 11.835 4.48636 11.7126 6.99777 13.9977 16.7897 numMergedOcc 0
38 mol 115 unq 15 iso 0 dist 7.88312 5.83991 8.02349 7.69765 11.835 4.48636 4.62962 9.14376 9.65429 12.0921 numMergedOcc 0
39 mol 115 unq 16 iso 0 dist 7.88312 5.83991 8.02349 9.42082 6.07067 6.63111 11.7126 6.99777 13.9977 12.9982 numMergedOcc 0
40 mol 115 unq 17 iso 0 dist 7.88312 5.83991 8.02349 9.42082 6.07067 6.63111 4.62962 9.14376 9.65429 10.7985 numMergedOcc 0
41 mol 117 unq 0 iso 0 dist 7.90328 7.83136 7.22206 8.84018 7.20875 3.77029 4.91401 6.62561 7.63616 9.94053 numMergedOcc 0
42 mol 117 unq 1 iso 0 dist 7.90328 7.0603 9.3584 8.84018 7.20875 5.21535 4.91401 6.62561 10.6107 9.94053 numMergedOcc 0
43 mol 117 unq 2 iso 0 dist 7.83136 7.90328 7.22206 8.84018 3.77029 7.20875 4.91401 7.63616 6.62561 9.94053 numMergedOcc 0
44 mol 117 unq 3 iso 0 dist 7.83136 7.0603 7.21564 8.84018 3.77029 5.21535 4.91401 7.63616 10.6107 9.94053 numMergedOcc 0
45 mol 133 unq 0 iso 0 dist 8.00618 6.29155 11.965 8.77023 15.0115 13.0405 12.2037 7.92688 17.2931 16.243 numMergedOcc 0
46 mol 133 unq 1 iso 0 dist 8.00618 6.80239 7.79672 8.77023 15.0115 13.7612 12.2037 7.92688 15.1694 16.243 numMergedOcc 0
47 mol 134 unq 0 iso 0 dist 8.94367 6.37586 5.49782 9.33094 7.41373 10.8635 5.41704 8.79571 5.42582 11.7151 numMergedOcc 0
48 mol 134 unq 1 iso 0 dist 8.94367 6.49416 8.80819 9.33094 7.41373 12.3479 5.41704 8.79571 8.6355 11.7151 numMergedOcc 0
49 mol 134 unq 2 iso 0 dist 6.37586 8.94367 5.49782 9.33094 10.8635 7.41373 5.41704 5.42582 8.79571 11.7151 numMergedOcc 0
50 mol 134 unq 3 iso 0 dist 6.37586 6.49416 5.00817 9.33094 10.8635 12.3479 5.41704 5.42582 8.6355 11.7151 numMergedOcc 0
51 mol 134 unq 4 iso 0 dist 6.49416 8.94367 8.80819 9.33094 12.3479 7.41373 5.41704 8.6355 8.79571 11.7151 numMergedOcc 0
52 mol 134 unq 5 iso 0 dist 6.49416 6.37586 5.00817 9.33094 12.3479 10.8635 5.41704 8.6355 5.42582 11.7151 numMergedOcc 0
53 mol 134 unq 6 iso 0 dist 9.86662 9.71307 5.49782 9.1998 12.8086 15.0225 6.17103 8.79571 5.42582 14.0978 numMergedOcc 0
54 mol 134 unq 7 iso 0 dist 9.86662 9.71307 5.49782 8.69531 7.41373 10.8635 6.17103 8.79571 5.42582 11.7151 numMergedOcc 0
55 mol 134 unq 8 iso 0 dist 9.71307 9.86662 5.49782 9.1998 15.0225 12.8086 6.17103 5.42582 8.79571 14.0978 numMergedOcc 0
56 mol 134 unq 9 iso 0 dist 9.71307 9.86662 5.49782 8.69531 10.8635 7.41373 6.17103 5.42582 8.79571 11.7151 numMergedOcc 0
57 mol 152 unq 0 iso 0 dist 6.70283 5.87555 5.42328 6.70693 5.39112 4.94983 8.25411 9.13561 12.4808 10.5081 numMergedOcc 0
58 mol 152 unq 1 iso 0 dist 6.70283 8.67331 6.4896 6.70693 5.39112 9.67475 8.25411 9.13561 14.1119 10.5081 numMergedOcc 0
59 mol 155 unq 0 iso 0 dist 7.46303 6.43582 7.66392 8.97626 9.16779 4.91785 6.3437 9.17284 12.2465 13.5963 numMergedOcc 0
60 mol 155 unq 1 iso 0 dist 6.43582 7.46303 7.66392 8.97626 4.91785 9.16779 12.8482 9.38946 15.9495 7.29911 numMergedOcc 0
61 mol 155 unq 2 iso 0 dist 6.43582 7.46303 7.66392 8.97626 4.91785 9.16779 8.27726 7.36102 12.1081 5.36254 numMergedOcc 0
62 mol 181 unq 0 iso 0 dist 9.1374 8.03334 13.2049 9.76212 12.9532 6.50233 6.25083 6.94688 12.1309 14.5897 numMergedOcc 0
63 mol 181 unq 1 iso 0 dist 9.1374 8.03334 13.2049 9.76212 12.9532 6.50233 4.77278 6.71012 12.2058 12.3788 numMergedOcc 0
64 mol 181 unq 2 iso 0 dist 7.81386 7.63312 8.85576 6.64173 6.8757 10.6474 6.7991 4.93785 10.1232 9.09234 numMergedOcc 0
65 mol 181 unq 3 iso 0 dist 7.81386 7.63312 8.85576 9.01624 5.71898 5.93724 6.7991 4.93785 10.1232 6.76746 numMergedOcc 0
66 mol 181 unq 4 iso 0 dist 7.81386 7.63312 8.85576 9.55105 5.83796 5.12833 6.7991 4.93785 10.1232 8.92098 numMergedOcc 0
67 mol 181 unq 5 iso 0 dist 7.63312 7.81386 8.85576 6.64173 10.6474 6.8757 4.80231 6.93764 11.4148 10.9785 numMergedOcc 0
68 mol 181 unq 6 iso 0 dist 7.63312 7.81386 8.85576 9.01624 5.93724 5.71898 4.80231 6.93764 11.4148 10.1634 numMergedOcc 0
69 mol 181 unq 7 iso 0 dist 7.63312 7.81386 8.85576 9.55105 5.12833 5.83796 4.80231 6.93764 11.4148 10.9567 numMergedOcc 0
70 mol 214 unq 0 iso 0 dist 8.85478 9.65138 4.40923 7.46481 11.1534 11.4955 6.67959 7.46831 10.852 8.70987 numMergedOcc 0
71 mol 214 unq 1 iso 0 dist 8.85478 7.14453 11.3796 7.46481 11.1534 8.459 6.67959 7.46831 12.6888 8.70987 numMergedOcc 0
72 mol 222 unq 0 iso 0 dist 7.54212 6.00706 6.8425 6.74196 12.8595 8.84507 7.61682 7.18956 10.8957 14.2305 numMergedOcc 0
73 mol 222 unq 1 iso 0 dist 7.54212 6.00706 6.8425 8.36842 12.5866 6.02502 7.61682 7.18956 10.8957 14.562 numMergedOcc 0
74 mol 222 unq 2 iso 0 dist 7.54212 6.00706 6.8425 9.75472 11.9567 5.18677 7.61682 7.18956 10.8957 15.6152 numMergedOcc 0
75 mol 224 unq 0 iso 0 dist 6.57273 6.60589 5.0744 8.79428 7.05804 5.76843 7.12232 6.87664 10.8259 10.8888 numMergedOcc 0
76 mol 224 unq 1 iso 0 dist 5.78342 9.16166 5.0744 6.8692 7.05804 5.76843 5.3621 6.87664 10.8259 10.8888 numMergedOcc 0
77 mol 224 unq 2 iso 0 dist 5.78342 5.81334 5.60236 6.8692 7.05804 4.54188 5.3621 6.87664 10.2775 10.8888 numMergedOcc 0
78 mol 238 unq 0 iso 0 dist 6.22714 7.31233 5.34096 9.08509 12.7938 11.0772 5.17471 7.49471 7.19008 5.43613 numMergedOcc 0
79 mol 238 unq 1 iso 0 dist 7.31233 6.22714 5.34096 9.08509 11.0772 12.7938 10.4664 6.55759 10.5202 14.4363 numMergedOcc 0
80 mol 238 unq 2 iso 0 dist 7.31233 6.22714 5.34096 9.08509 11.0772 12.7938 11.2717 7.02475 12.1784 10.529 numMergedOcc 0
81 mol 238 unq 3 iso 0 dist 7.31233 6.22714 5.34096 9.08509 11.0772 12.7938 12.6986 7.67322 12.1937 9.99105 numMergedOcc 0
82 mol 238 unq 4 iso 0 dist 7.31233 6.22714 5.34096 9.08509 11.0772 12.7938 5.17471 7.19008 7.49471 5.43613 numMergedOcc 0
83 mol 259 unq 0 iso 0 dist 7.88519 8.13497 4.69778 9.46361 11.6988 12.2293 11.6195 7.48005 10.9591 9.43105 numMergedOcc 0
