0 mol 28 unq 0 iso 0 dist 9.56722 14.9575 9.2146 10.8301 8.53424 16.4255 10.0008 7.08766 16.0765 3.70336 numMergedOcc 0
1 mol 28 unq 0 iso 1 dist 9.56722 14.9575 9.2146 10.0008 7.08766 16.0765 10.8301 8.53424 16.4255 3.70336 numMergedOcc 0
2 mol 28 unq 1 iso 0 dist 9.56722 14.9575 9.2146 10.8301 8.53424 16.4255 7.55139 4.82199 13.6412 5.1533 numMergedOcc 0
3 mol 28 unq 1 iso 1 dist 9.56722 14.9575 9.2146 7.55139 4.82199 13.6412 10.8301 8.53424 16.4255 5.1533 numMergedOcc 0
4 mol 28 unq 1 iso 0 dist 9.56722 14.9575 9.2146 10.0008 7.08766 16.0765 7.55139 4.82199 13.6412 3.0988 numMergedOcc 0
5 mol 28 unq 1 iso 1 dist 9.56722 14.9575 9.2146 7.55139 4.82199 13.6412 10.0008 7.08766 16.0765 3.0988 numMergedOcc 0
6 mol 46 unq 0 iso 0 dist 5.81662 8.70524 5.4713 3.8412 3.77542 6.08836 6.17831 9.97314 14.1986 9.4824 numMergedOcc 0
7 mol 46 unq 0 iso 1 dist 5.81662 8.70524 5.4713 6.17831 9.97314 14.1986 3.8412 3.77542 6.08836 9.4824 numMergedOcc 0
8 mol 76 unq 0 iso 0 dist 8.63792 9.51274 9.57759 8.58059 7.66068 9.50354 14.7497 9.5043 12.0331 6.98219 numMergedOcc 0
9 mol 76 unq 0 iso 1 dist 8.63792 9.51274 9.57759 14.7497 9.5043 12.0331 8.58059 7.66068 9.50354 6.98219 numMergedOcc 0
10 mol 76 unq 1 iso 0 dist 8.63792 9.51274 9.57759 8.58059 7.66068 9.50354 14.3572 8.34132 9.2434 8.74837 numMergedOcc 0
11 mol 76 unq 1 iso 1 dist 8.63792 9.51274 9.57759 14.3572 8.34132 9.2434 8.58059 7.66068 9.50354 8.74837 numMergedOcc 0
12 mol 76 unq 1 iso 0 dist 8.63792 9.51274 9.57759 14.7497 9.5043 12.0331 14.3572 8.34132 9.2434 4.82479 numMergedOcc 0
13 mol 76 unq 1 iso 1 dist 8.63792 9.51274 9.57759 14.3572 8.34132 9.2434 14.7497 9.5043 12.0331 4.82479 numMergedOcc 0
14 mol 78 unq 0 iso 0 dist 8.39335 13.8821 9.38837 11.779 9.07629 4.83106 13.0405 8.61143 4.315 8.09729 numMergedOcc 0
15 mol 78 unq 0 iso 1 dist 8.39335 13.8821 9.38837 13.0405 8.61143 4.315 11.779 9.07629 4.83106 8.09729 numMergedOcc 0
16 mol 78 unq 1 iso 0 dist 8.39335 6.6691 9.80913 11.779 9.07629 9.40741 13.0405 8.61143 9.00868 8.09729 numMergedOcc 0
17 mol 78 unq 1 iso 1 dist 8.39335 6.6691 9.80913 13.0405 8.61143 9.00868 11.779 9.07629 9.40741 8.09729 numMergedOcc 0
18 mol 85 unq 0 iso 0 dist 6.56288 8.175 4.29937 7.14242 6.67137 3.65186 15.2173 9.78707 12.2971 15.509 numMergedOcc 0
19 mol 85 unq 0 iso 1 dist 6.56288 8.175 4.29937 15.2173 9.78707 12.2971 7.14242 6.67137 3.65186 15.509 numMergedOcc 0
20 mol 85 unq 1 iso 0 dist 6.56288 9.3414 3.65628 7.14242 6.67137 7.00044 15.2173 9.78707 8.64367 15.509 numMergedOcc 0
21 mol 85 unq 1 iso 1 dist 6.56288 9.3414 3.65628 15.2173 9.78707 8.64367 7.14242 6.67137 7.00044 15.509 numMergedOcc 0
22 mol 85 unq 2 iso 0 dist 6.56288 14.8394 9.77774 7.14242 6.67137 16.1804 15.2173 9.78707 3.21259 15.509 numMergedOcc 0
23 mol 85 unq 2 iso 1 dist 6.56288 14.8394 9.77774 15.2173 9.78707 3.21259 7.14242 6.67137 16.1804 15.509 numMergedOcc 0
24 mol 85 unq 3 iso 0 dist 5.97559 8.175 5.37869 9.52671 7.07839 10.0372 5.86553 9.09711 11.8779 7.6242 numMergedOcc 0
25 mol 85 unq 3 iso 1 dist 5.97559 8.175 5.37869 5.86553 9.09711 11.8779 9.52671 7.07839 10.0372 7.6242 numMergedOcc 0
26 mol 85 unq 4 iso 0 dist 5.97559 8.175 5.37869 9.52671 7.07839 10.0372 7.14242 7.04244 3.65186 10.1082 numMergedOcc 0
27 mol 85 unq 4 iso 1 dist 5.97559 8.175 5.37869 7.14242 7.04244 3.65186 9.52671 7.07839 10.0372 10.1082 numMergedOcc 0
28 mol 85 unq 5 iso 0 dist 5.97559 8.175 5.37869 9.52671 7.07839 10.0372 8.62855 7.91193 11.7094 3.24037 numMergedOcc 0
29 mol 85 unq 5 iso 1 dist 5.97559 8.175 5.37869 8.62855 7.91193 11.7094 9.52671 7.07839 10.0372 3.24037 numMergedOcc 0
30 mol 85 unq 6 iso 0 dist 5.97559 8.175 5.37869 9.52671 7.07839 10.0372 15.2173 9.63449 12.2971 12.8332 numMergedOcc 0
31 mol 85 unq 6 iso 1 dist 5.97559 8.175 5.37869 15.2173 9.63449 12.2971 9.52671 7.07839 10.0372 12.8332 numMergedOcc 0
32 mol 85 unq 4 iso 0 dist 5.97559 8.175 5.37869 5.86553 9.09711 11.8779 7.14242 7.04244 3.65186 10.1757 numMergedOcc 0
33 mol 85 unq 4 iso 1 dist 5.97559 8.175 5.37869 7.14242 7.04244 3.65186 5.86553 9.09711 11.8779 10.1757 numMergedOcc 0
34 mol 85 unq 5 iso 0 dist 5.97559 8.175 5.37869 5.86553 9.09711 11.8779 8.62855 7.91193 11.7094 5.44737 numMergedOcc 0
35 mol 85 unq 5 iso 1 dist 5.97559 8.175 5.37869 8.62855 7.91193 11.7094 5.86553 9.09711 11.8779 5.44737 numMergedOcc 0
36 mol 85 unq 6 iso 0 dist 5.97559 8.175 5.37869 5.86553 9.09711 11.8779 15.2173 9.63449 12.2971 17.7038 numMergedOcc 0
37 mol 85 unq 6 iso 1 dist 5.97559 8.175 5.37869 15.2173 9.63449 12.2971 5.86553 9.09711 11.8779 17.7038 numMergedOcc 0
38 mol 85 unq 5 iso 0 dist 5.97559 8.175 5.37869 7.14242 7.04244 3.65186 8.62855 7.91193 11.7094 11.3346 numMergedOcc 0
39 mol 85 unq 5 iso 1 dist 5.97559 8.175 5.37869 8.62855 7.91193 11.7094 7.14242 7.04244 3.65186 11.3346 numMergedOcc 0
40 mol 85 unq 6 iso 0 dist 5.97559 8.175 5.37869 7.14242 7.04244 3.65186 15.2173 9.63449 12.2971 15.509 numMergedOcc 0
41 mol 85 unq 6 iso 1 dist 5.97559 8.175 5.37869 15.2173 9.63449 12.2971 7.14242 7.04244 3.65186 15.509 numMergedOcc 0
42 mol 85 unq 6 iso 0 dist 5.97559 8.175 5.37869 8.62855 7.91193 11.7094 15.2173 9.63449 12.2971 14.2704 numMergedOcc 0
43 mol 85 unq 6 iso 1 dist 5.97559 8.175 5.37869 15.2173 9.63449 12.2971 8.62855 7.91193 11.7094 14.2704 numMergedOcc 0
44 mol 85 unq 7 iso 0 dist 5.97559 9.3414 4.05415 9.52671 7.07839 8.78995 5.86553 9.09711 12.4835 7.6242 numMergedOcc 0
45 mol 85 unq 7 iso 1 dist 5.97559 9.3414 4.05415 5.86553 9.09711 12.4835 9.52671 7.07839 8.78995 7.6242 numMergedOcc 0
46 mol 85 unq 8 iso 0 dist 5.97559 9.3414 4.05415 9.52671 7.07839 8.78995 7.14242 7.04244 7.00044 10.1082 numMergedOcc 0
47 mol 85 unq 8 iso 1 dist 5.97559 9.3414 4.05415 7.14242 7.04244 7.00044 9.52671 7.07839 8.78995 10.1082 numMergedOcc 0
48 mol 85 unq 9 iso 0 dist 5.97559 9.3414 4.05415 9.52671 7.07839 8.78995 8.62855 7.91193 10.7591 3.24037 numMergedOcc 0
49 mol 85 unq 9 iso 1 dist 5.97559 9.3414 4.05415 8.62855 7.91193 10.7591 9.52671 7.07839 8.78995 3.24037 numMergedOcc 0
50 mol 85 unq 10 iso 0 dist 5.97559 9.3414 4.05415 9.52671 7.07839 8.78995 15.2173 9.63449 8.64367 12.8332 numMergedOcc 0
51 mol 85 unq 10 iso 1 dist 5.97559 9.3414 4.05415 15.2173 9.63449 8.64367 9.52671 7.07839 8.78995 12.8332 numMergedOcc 0
52 mol 85 unq 8 iso 0 dist 5.97559 9.3414 4.05415 5.86553 9.09711 12.4835 7.14242 7.04244 7.00044 10.1757 numMergedOcc 0
53 mol 85 unq 8 iso 1 dist 5.97559 9.3414 4.05415 7.14242 7.04244 7.00044 5.86553 9.09711 12.4835 10.1757 numMergedOcc 0
54 mol 85 unq 9 iso 0 dist 5.97559 9.3414 4.05415 5.86553 9.09711 12.4835 8.62855 7.91193 10.7591 5.44737 numMergedOcc 0
55 mol 85 unq 9 iso 1 dist 5.97559 9.3414 4.05415 8.62855 7.91193 10.7591 5.86553 9.09711 12.4835 5.44737 numMergedOcc 0
56 mol 85 unq 10 iso 0 dist 5.97559 9.3414 4.05415 5.86553 9.09711 12.4835 15.2173 9.63449 8.64367 17.7038 numMergedOcc 0
57 mol 85 unq 10 iso 1 dist 5.97559 9.3414 4.05415 15.2173 9.63449 8.64367 5.86553 9.09711 12.4835 17.7038 numMergedOcc 0
58 mol 85 unq 9 iso 0 dist 5.97559 9.3414 4.05415 7.14242 7.04244 7.00044 8.62855 7.91193 10.7591 11.3346 numMergedOcc 0
59 mol 85 unq 9 iso 1 dist 5.97559 9.3414 4.05415 8.62855 7.91193 10.7591 7.14242 7.04244 7.00044 11.3346 numMergedOcc 0
60 mol 85 unq 10 iso 0 dist 5.97559 9.3414 4.05415 7.14242 7.04244 7.00044 15.2173 9.63449 8.64367 15.509 numMergedOcc 0
61 mol 85 unq 10 iso 1 dist 5.97559 9.3414 4.05415 15.2173 9.63449 8.64367 7.14242 7.04244 7.00044 15.509 numMergedOcc 0
62 mol 85 unq 10 iso 0 dist 5.97559 9.3414 4.05415 8.62855 7.91193 10.7591 15.2173 9.63449 8.64367 14.2704 numMergedOcc 0
63 mol 85 unq 10 iso 1 dist 5.97559 9.3414 4.05415 15.2173 9.63449 8.64367 8.62855 7.91193 10.7591 14.2704 numMergedOcc 0
64 mol 85 unq 11 iso 0 dist 5.97559 14.8394 9.97944 9.52671 7.07839 14.2664 5.86553 9.09711 17.9023 7.6242 numMergedOcc 0
65 mol 85 unq 11 iso 1 dist 5.97559 14.8394 9.97944 5.86553 9.09711 17.9023 9.52671 7.07839 14.2664 7.6242 numMergedOcc 0
66 mol 85 unq 12 iso 0 dist 5.97559 14.8394 9.97944 9.52671 7.07839 14.2664 7.14242 7.04244 16.1804 10.1082 numMergedOcc 0
67 mol 85 unq 12 iso 1 dist 5.97559 14.8394 9.97944 7.14242 7.04244 16.1804 9.52671 7.07839 14.2664 10.1082 numMergedOcc 0
68 mol 85 unq 13 iso 0 dist 5.97559 14.8394 9.97944 9.52671 7.07839 14.2664 8.62855 7.91193 15.1209 3.24037 numMergedOcc 0
69 mol 85 unq 13 iso 1 dist 5.97559 14.8394 9.97944 8.62855 7.91193 15.1209 9.52671 7.07839 14.2664 3.24037 numMergedOcc 0
70 mol 85 unq 14 iso 0 dist 5.97559 14.8394 9.97944 9.52671 7.07839 14.2664 15.2173 9.63449 3.21259 12.8332 numMergedOcc 0
71 mol 85 unq 14 iso 1 dist 5.97559 14.8394 9.97944 15.2173 9.63449 3.21259 9.52671 7.07839 14.2664 12.8332 numMergedOcc 0
72 mol 85 unq 12 iso 0 dist 5.97559 14.8394 9.97944 5.86553 9.09711 17.9023 7.14242 7.04244 16.1804 10.1757 numMergedOcc 0
73 mol 85 unq 12 iso 1 dist 5.97559 14.8394 9.97944 7.14242 7.04244 16.1804 5.86553 9.09711 17.9023 10.1757 numMergedOcc 0
74 mol 85 unq 13 iso 0 dist 5.97559 14.8394 9.97944 5.86553 9.09711 17.9023 8.62855 7.91193 15.1209 5.44737 numMergedOcc 0
75 mol 85 unq 13 iso 1 dist 5.97559 14.8394 9.97944 8.62855 7.91193 15.1209 5.86553 9.09711 17.9023 5.44737 numMergedOcc 0
76 mol 85 unq 14 iso 0 dist 5.97559 14.8394 9.97944 5.86553 9.09711 17.9023 15.2173 9.63449 3.21259 17.7038 numMergedOcc 0
77 mol 85 unq 14 iso 1 dist 5.97559 14.8394 9.97944 15.2173 9.63449 3.21259 5.86553 9.09711 17.9023 17.7038 numMergedOcc 0
78 mol 85 unq 13 iso 0 dist 5.97559 14.8394 9.97944 7.14242 7.04244 16.1804 8.62855 7.91193 15.1209 11.3346 numMergedOcc 0
79 mol 85 unq 13 iso 1 dist 5.97559 14.8394 9.97944 8.62855 7.91193 15.1209 7.14242 7.04244 16.1804 11.3346 numMergedOcc 0
80 mol 85 unq 14 iso 0 dist 5.97559 14.8394 9.97944 7.14242 7.04244 16.1804 15.2173 9.63449 3.21259 15.509 numMergedOcc 0
81 mol 85 unq 14 iso 1 dist 5.97559 14.8394 9.97944 15.2173 9.63449 3.21259 7.14242 7.04244 16.1804 15.509 numMergedOcc 0
82 mol 85 unq 14 iso 0 dist 5.97559 14.8394 9.97944 8.62855 7.91193 15.1209 15.2173 9.63449 3.21259 14.2704 numMergedOcc 0
83 mol 85 unq 14 iso 1 dist 5.97559 14.8394 9.97944 15.2173 9.63449 3.21259 8.62855 7.91193 15.1209 14.2704 numMergedOcc 0
84 mol 113 unq 0 iso 0 dist 9.44 15.8274 8.67025 12.8761 5.31126 9.59189 7.68828 4.49669 10.1118 5.7147 numMergedOcc 0
85 mol 113 unq 0 iso 1 dist 9.44 15.8274 8.67025 7.68828 4.49669 10.1118 12.8761 5.31126 9.59189 5.7147 numMergedOcc 0
86 mol 113 unq 1 iso 0 dist 9.44 15.8274 8.67025 12.8761 5.31126 9.59189 8.44413 6.00221 8.19901 8.09465 numMergedOcc 0
87 mol 113 unq 1 iso 1 dist 9.44 15.8274 8.67025 8.44413 6.00221 8.19901 12.8761 5.31126 9.59189 8.09465 numMergedOcc 0
88 mol 113 unq 1 iso 0 dist 9.44 15.8274 8.67025 7.68828 4.49669 10.1118 8.44413 6.00221 8.19901 3.74304 numMergedOcc 0
89 mol 113 unq 1 iso 1 dist 9.44 15.8274 8.67025 8.44413 6.00221 8.19901 7.68828 4.49669 10.1118 3.74304 numMergedOcc 0
90 mol 113 unq 2 iso 0 dist 8.47634 3.66763 9.60127 12.8761 7.16619 13.8379 7.68828 5.88896 8.39067 5.7147 numMergedOcc 0
91 mol 113 unq 2 iso 1 dist 8.47634 3.66763 9.60127 7.68828 5.88896 8.39067 12.8761 7.16619 13.8379 5.7147 numMergedOcc 0
92 mol 120 unq 0 iso 0 dist 8.44206 9.64212 9.98772 10.0743 9.31385 3.28697 5.56137 6.98791 4.5296 5.7181 numMergedOcc 0
93 mol 120 unq 0 iso 1 dist 8.44206 9.64212 9.98772 5.56137 6.98791 4.5296 10.0743 9.31385 3.28697 5.7181 numMergedOcc 0
94 mol 120 unq 1 iso 0 dist 9.78884 10.8696 9.98772 10.2233 9.31385 3.28697 7.75617 6.98791 4.5296 5.7181 numMergedOcc 0
95 mol 120 unq 1 iso 1 dist 9.78884 10.8696 9.98772 7.75617 6.98791 4.5296 10.2233 9.31385 3.28697 5.7181 numMergedOcc 0
96 mol 194 unq 0 iso 0 dist 4.42095 8.22995 5.89939 3.83542 5.18325 10.3782 4.02402 4.68722 9.23342 5.61057 numMergedOcc 0
97 mol 194 unq 0 iso 1 dist 4.42095 8.22995 5.89939 4.02402 4.68722 9.23342 3.83542 5.18325 10.3782 5.61057 numMergedOcc 0
98 mol 194 unq 1 iso 0 dist 4.42095 12.3429 8.18853 3.83542 5.18325 13.0759 4.02402 4.68722 11.7699 5.61057 numMergedOcc 0
99 mol 194 unq 1 iso 1 dist 4.42095 12.3429 8.18853 4.02402 4.68722 11.7699 3.83542 5.18325 13.0759 5.61057 numMergedOcc 0
100 mol 194 unq 2 iso 0 dist 4.63898 7.39897 5.89939 8.31549 4.68722 9.23342 4.98625 5.18325 10.3782 5.61057 numMergedOcc 0
101 mol 194 unq 2 iso 1 dist 4.63898 7.39897 5.89939 4.98625 5.18325 10.3782 8.31549 4.68722 9.23342 5.61057 numMergedOcc 0
102 mol 194 unq 3 iso 0 dist 4.63898 10.3177 8.18853 8.31549 4.68722 11.7699 4.98625 5.18325 13.0759 5.61057 numMergedOcc 0
103 mol 194 unq 3 iso 1 dist 4.63898 10.3177 8.18853 4.98625 5.18325 13.0759 8.31549 4.68722 11.7699 5.61057 numMergedOcc 0
104 mol 194 unq 4 iso 0 dist 9.53641 15.1388 5.89939 7.40457 4.68722 9.23342 8.48051 5.18325 10.3782 5.61057 numMergedOcc 0
105 mol 194 unq 4 iso 1 dist 9.53641 15.1388 5.89939 8.48051 5.18325 10.3782 7.40457 4.68722 9.23342 5.61057 numMergedOcc 0
106 mol 194 unq 5 iso 0 dist 9.53641 14.9856 8.18853 7.40457 4.68722 11.7699 8.48051 5.18325 13.0759 5.61057 numMergedOcc 0
107 mol 194 unq 5 iso 1 dist 9.53641 14.9856 8.18853 8.48051 5.18325 13.0759 7.40457 4.68722 11.7699 5.61057 numMergedOcc 0
108 mol 204 unq 0 iso 0 dist 7.15344 10.7662 8.23717 6.82158 8.32259 5.80328 11.8793 8.54737 3.68217 8.59834 numMergedOcc 0
109 mol 204 unq 0 iso 1 dist 7.15344 10.7662 8.23717 11.8793 8.54737 3.68217 6.82158 8.32259 5.80328 8.59834 numMergedOcc 0
110 mol 204 unq 1 iso 0 dist 9.98617 10.7662 7.98864 6.82158 9.93489 5.80328 11.8793 7.64057 3.68217 8.59834 numMergedOcc 0
111 mol 204 unq 1 iso 1 dist 9.98617 10.7662 7.98864 11.8793 7.64057 3.68217 6.82158 9.93489 5.80328 8.59834 numMergedOcc 0
112 mol 204 unq 2 iso 0 dist 8.09863 7.17392 6.39122 6.29741 8.54737 4.7839 3.88406 7.64057 4.05102 2.95898 numMergedOcc 0
113 mol 204 unq 2 iso 1 dist 8.09863 7.17392 6.39122 3.88406 7.64057 4.05102 6.29741 8.54737 4.7839 2.95898 numMergedOcc 0
114 mol 260 unq 0 iso 0 dist 9.11501 5.75884 8.51564 9.99682 7.04263 8.22506 7.52009 6.48099 3.68866 8.76827 numMergedOcc 0
115 mol 260 unq 0 iso 1 dist 9.11501 5.75884 8.51564 7.52009 6.48099 3.68866 9.99682 7.04263 8.22506 8.76827 numMergedOcc 0
116 mol 266 unq 0 iso 0 dist 5.28746 11.5675 8.20376 9.23405 6.96692 3.68488 11.313 8.25286 3.14784 5.76129 numMergedOcc 0
117 mol 266 unq 0 iso 1 dist 5.28746 11.5675 8.20376 11.313 8.25286 3.14784 9.23405 6.96692 3.68488 5.76129 numMergedOcc 0
118 mol 266 unq 1 iso 0 dist 5.28746 11.5675 8.20376 9.23405 6.96692 3.68488 13.005 9.9965 5.95721 8.75066 numMergedOcc 0
119 mol 266 unq 1 iso 1 dist 5.28746 11.5675 8.20376 13.005 9.9965 5.95721 9.23405 6.96692 3.68488 8.75066 numMergedOcc 0
120 mol 266 unq 1 iso 0 dist 5.28746 11.5675 8.20376 11.313 8.25286 3.14784 13.005 9.9965 5.95721 3.00605 numMergedOcc 0
121 mol 266 unq 1 iso 1 dist 5.28746 11.5675 8.20376 13.005 9.9965 5.95721 11.313 8.25286 3.14784 3.00605 numMergedOcc 0
