0 mol 18 unq 0 iso 0 dist 7.60512 5.59658 4.76781 7.94376 3.17053 4.97344 numMergedOcc 0
1 mol 18 unq 0 iso 1 dist 7.60512 7.94376 3.17053 5.59658 4.76781 4.97344 numMergedOcc 0
2 mol 24 unq 0 iso 0 dist 9.73647 5.9372 13.9367 8.17583 13.1947 5.09598 numMergedOcc 0
3 mol 24 unq 0 iso 1 dist 9.73647 8.17583 13.1947 5.9372 13.9367 5.09598 numMergedOcc 0
4 mol 24 unq 1 iso 0 dist 7.26334 5.9372 5.95865 8.17583 6.61332 5.09598 numMergedOcc 0
5 mol 24 unq 1 iso 1 dist 7.26334 8.17583 6.61332 5.9372 5.95865 5.09598 numMergedOcc 0
6 mol 24 unq 2 iso 0 dist 5.78532 5.9372 3.33439 8.17583 3.64811 5.09598 numMergedOcc 0
7 mol 24 unq 2 iso 1 dist 5.78532 8.17583 3.64811 5.9372 3.33439 5.09598 numMergedOcc 0
8 mol 24 unq 3 iso 0 dist 6.19899 7.03544 3.53396 6.93597 5.95865 9.24588 numMergedOcc 0
9 mol 24 unq 3 iso 1 dist 6.19899 6.93597 5.95865 7.03544 3.53396 9.24588 numMergedOcc 0
10 mol 24 unq 4 iso 0 dist 8.49709 7.03544 10.8745 6.93597 3.33439 9.24588 numMergedOcc 0
11 mol 24 unq 4 iso 1 dist 8.49709 6.93597 3.33439 7.03544 10.8745 9.24588 numMergedOcc 0
12 mol 24 unq 5 iso 0 dist 6.61696 7.85986 9.24731 4.30252 3.53396 6.0925 numMergedOcc 0
13 mol 24 unq 5 iso 1 dist 6.61696 4.30252 3.53396 7.85986 9.24731 6.0925 numMergedOcc 0
14 mol 24 unq 6 iso 0 dist 5.80953 7.85986 11.1587 4.30252 8.72577 6.0925 numMergedOcc 0
15 mol 24 unq 6 iso 1 dist 5.80953 4.30252 8.72577 7.85986 11.1587 6.0925 numMergedOcc 0
16 mol 48 unq 0 iso 0 dist 6.03404 8.12997 7.01802 6.13153 6.13982 3.68447 numMergedOcc 0
17 mol 48 unq 0 iso 1 dist 6.03404 6.13153 6.13982 8.12997 7.01802 3.68447 numMergedOcc 0
18 mol 48 unq 1 iso 0 dist 6.03404 8.12997 7.01802 5.7836 6.71583 11.3632 numMergedOcc 0
19 mol 48 unq 1 iso 1 dist 6.03404 5.7836 6.71583 8.12997 7.01802 11.3632 numMergedOcc 0
20 mol 48 unq 2 iso 0 dist 6.03404 8.12997 7.01802 7.32996 3.34853 8.81168 numMergedOcc 0
21 mol 48 unq 2 iso 1 dist 6.03404 7.32996 3.34853 8.12997 7.01802 8.81168 numMergedOcc 0
22 mol 48 unq 3 iso 0 dist 6.03404 8.12997 7.01802 5.89173 5.12352 5.91538 numMergedOcc 0
23 mol 48 unq 3 iso 1 dist 6.03404 5.89173 5.12352 8.12997 7.01802 5.91538 numMergedOcc 0
24 mol 48 unq 1 iso 0 dist 6.03404 6.13153 6.13982 5.7836 6.71583 8.33924 numMergedOcc 0
25 mol 48 unq 1 iso 1 dist 6.03404 5.7836 6.71583 6.13153 6.13982 8.33924 numMergedOcc 0
26 mol 48 unq 2 iso 0 dist 6.03404 6.13153 6.13982 7.32996 3.34853 8.88086 numMergedOcc 0
27 mol 48 unq 2 iso 1 dist 6.03404 7.32996 3.34853 6.13153 6.13982 8.88086 numMergedOcc 0
28 mol 48 unq 3 iso 0 dist 6.03404 6.13153 6.13982 5.89173 5.12352 6.91279 numMergedOcc 0
29 mol 48 unq 3 iso 1 dist 6.03404 5.89173 5.12352 6.13153 6.13982 6.91279 numMergedOcc 0
30 mol 48 unq 2 iso 0 dist 6.03404 5.7836 6.71583 7.32996 3.34853 8.83572 numMergedOcc 0
31 mol 48 unq 2 iso 1 dist 6.03404 7.32996 3.34853 5.7836 6.71583 8.83572 numMergedOcc 0
32 mol 48 unq 3 iso 0 dist 6.03404 5.7836 6.71583 5.89173 5.12352 10.0905 numMergedOcc 0
33 mol 48 unq 3 iso 1 dist 6.03404 5.89173 5.12352 5.7836 6.71583 10.0905 numMergedOcc 0
34 mol 48 unq 3 iso 0 dist 6.03404 7.32996 3.34853 5.89173 5.12352 4.6034 numMergedOcc 0
35 mol 48 unq 3 iso 1 dist 6.03404 5.89173 5.12352 7.32996 3.34853 4.6034 numMergedOcc 0
36 mol 48 unq 4 iso 0 dist 6.07052 7.84895 7.14332 5.8541 6.15265 3.67297 numMergedOcc 0
37 mol 48 unq 4 iso 1 dist 6.07052 5.8541 6.15265 7.84895 7.14332 3.67297 numMergedOcc 0
38 mol 48 unq 5 iso 0 dist 6.07052 7.84895 7.14332 5.82264 6.77378 11.4886 numMergedOcc 0
39 mol 48 unq 5 iso 1 dist 6.07052 5.82264 6.77378 7.84895 7.14332 11.4886 numMergedOcc 0
40 mol 48 unq 6 iso 0 dist 6.07052 7.84895 7.14332 7.20729 3.3785 8.75789 numMergedOcc 0
41 mol 48 unq 6 iso 1 dist 6.07052 7.20729 3.3785 7.84895 7.14332 8.75789 numMergedOcc 0
42 mol 48 unq 7 iso 0 dist 6.07052 7.84895 7.14332 5.72703 5.14028 5.63057 numMergedOcc 0
43 mol 48 unq 7 iso 1 dist 6.07052 5.72703 5.14028 7.84895 7.14332 5.63057 numMergedOcc 0
44 mol 48 unq 5 iso 0 dist 6.07052 5.8541 6.15265 5.82264 6.77378 8.45701 numMergedOcc 0
45 mol 48 unq 5 iso 1 dist 6.07052 5.82264 6.77378 5.8541 6.15265 8.45701 numMergedOcc 0
46 mol 48 unq 6 iso 0 dist 6.07052 5.8541 6.15265 7.20729 3.3785 8.74768 numMergedOcc 0
47 mol 48 unq 6 iso 1 dist 6.07052 7.20729 3.3785 5.8541 6.15265 8.74768 numMergedOcc 0
48 mol 48 unq 7 iso 0 dist 6.07052 5.8541 6.15265 5.72703 5.14028 6.60897 numMergedOcc 0
49 mol 48 unq 7 iso 1 dist 6.07052 5.72703 5.14028 5.8541 6.15265 6.60897 numMergedOcc 0
50 mol 48 unq 6 iso 0 dist 6.07052 5.82264 6.77378 7.20729 3.3785 8.79085 numMergedOcc 0
51 mol 48 unq 6 iso 1 dist 6.07052 7.20729 3.3785 5.82264 6.77378 8.79085 numMergedOcc 0
52 mol 48 unq 7 iso 0 dist 6.07052 5.82264 6.77378 5.72703 5.14028 10.0122 numMergedOcc 0
53 mol 48 unq 7 iso 1 dist 6.07052 5.72703 5.14028 5.82264 6.77378 10.0122 numMergedOcc 0
54 mol 48 unq 7 iso 0 dist 6.07052 7.20729 3.3785 5.72703 5.14028 4.52343 numMergedOcc 0
55 mol 48 unq 7 iso 1 dist 6.07052 5.72703 5.14028 7.20729 3.3785 4.52343 numMergedOcc 0
56 mol 79 unq 0 iso 0 dist 9.77084 7.56495 11.5615 7.63923 10.6375 5.30569 numMergedOcc 0
57 mol 79 unq 0 iso 1 dist 9.77084 7.63923 10.6375 7.56495 11.5615 5.30569 numMergedOcc 0
58 mol 79 unq 1 iso 0 dist 9.77084 7.56495 11.5615 8.23095 5.57609 7.28768 numMergedOcc 0
59 mol 79 unq 1 iso 1 dist 9.77084 8.23095 5.57609 7.56495 11.5615 7.28768 numMergedOcc 0
60 mol 79 unq 1 iso 0 dist 9.77084 7.63923 10.6375 8.23095 5.57609 8.91283 numMergedOcc 0
61 mol 79 unq 1 iso 1 dist 9.77084 8.23095 5.57609 7.63923 10.6375 8.91283 numMergedOcc 0
62 mol 79 unq 2 iso 0 dist 8.02443 9.99805 5.60343 8.84225 6.49084 9.19853 numMergedOcc 0
63 mol 79 unq 2 iso 1 dist 8.02443 8.84225 6.49084 9.99805 5.60343 9.19853 numMergedOcc 0
64 mol 79 unq 3 iso 0 dist 9.09458 8.33791 11.4347 7.38548 10.0358 5.63083 numMergedOcc 0
65 mol 79 unq 3 iso 1 dist 9.09458 7.38548 10.0358 8.33791 11.4347 5.63083 numMergedOcc 0
66 mol 79 unq 4 iso 0 dist 9.09458 8.33791 11.4347 8.2992 5.60343 7.01314 numMergedOcc 0
67 mol 79 unq 4 iso 1 dist 9.09458 8.2992 5.60343 8.33791 11.4347 7.01314 numMergedOcc 0
68 mol 79 unq 5 iso 0 dist 9.09458 8.33791 11.4347 6.72546 6.49084 11.179 numMergedOcc 0
69 mol 79 unq 5 iso 1 dist 9.09458 6.72546 6.49084 8.33791 11.4347 11.179 numMergedOcc 0
70 mol 79 unq 4 iso 0 dist 9.09458 7.38548 10.0358 8.2992 5.60343 8.44801 numMergedOcc 0
71 mol 79 unq 4 iso 1 dist 9.09458 8.2992 5.60343 7.38548 10.0358 8.44801 numMergedOcc 0
72 mol 79 unq 5 iso 0 dist 9.09458 7.38548 10.0358 6.72546 6.49084 7.13643 numMergedOcc 0
73 mol 79 unq 5 iso 1 dist 9.09458 6.72546 6.49084 7.38548 10.0358 7.13643 numMergedOcc 0
74 mol 79 unq 5 iso 0 dist 9.09458 8.2992 5.60343 6.72546 6.49084 9.19853 numMergedOcc 0
75 mol 79 unq 5 iso 1 dist 9.09458 6.72546 6.49084 8.2992 5.60343 9.19853 numMergedOcc 0
76 mol 79 unq 6 iso 0 dist 6.5551 7.56495 10.2908 7.63923 7.19532 5.30569 numMergedOcc 0
77 mol 79 unq 6 iso 1 dist 6.5551 7.63923 7.19532 7.56495 10.2908 5.30569 numMergedOcc 0
78 mol 79 unq 7 iso 0 dist 6.5551 7.56495 10.2908 8.23095 8.58888 7.28768 numMergedOcc 0
79 mol 79 unq 7 iso 1 dist 6.5551 8.23095 8.58888 7.56495 10.2908 7.28768 numMergedOcc 0
80 mol 79 unq 7 iso 0 dist 6.5551 7.63923 7.19532 8.23095 8.58888 8.91283 numMergedOcc 0
81 mol 79 unq 7 iso 1 dist 6.5551 8.23095 8.58888 7.63923 7.19532 8.91283 numMergedOcc 0
82 mol 85 unq 0 iso 0 dist 5.05893 8.04853 3.65186 6.46549 5.41777 8.06192 numMergedOcc 0
83 mol 85 unq 0 iso 1 dist 5.05893 6.46549 5.41777 8.04853 3.65186 8.06192 numMergedOcc 0
84 mol 85 unq 1 iso 0 dist 5.71866 8.04853 7.00044 6.46549 5.85247 8.06192 numMergedOcc 0
85 mol 85 unq 1 iso 1 dist 5.71866 6.46549 5.85247 8.04853 7.00044 8.06192 numMergedOcc 0
86 mol 135 unq 0 iso 0 dist 7.28318 8.72359 12.1562 7.02963 5.83178 14.3156 numMergedOcc 0
87 mol 135 unq 0 iso 1 dist 7.28318 7.02963 5.83178 8.72359 12.1562 14.3156 numMergedOcc 0
88 mol 141 unq 0 iso 0 dist 9.27009 8.40695 3.37046 9.35867 8.30017 5.71798 numMergedOcc 0
89 mol 141 unq 0 iso 1 dist 9.27009 9.35867 8.30017 8.40695 3.37046 5.71798 numMergedOcc 0
90 mol 169 unq 0 iso 0 dist 6.0859 7.85698 12.6492 8.75484 4.97137 16.4124 numMergedOcc 0
91 mol 169 unq 0 iso 1 dist 6.0859 8.75484 4.97137 7.85698 12.6492 16.4124 numMergedOcc 0
92 mol 169 unq 1 iso 0 dist 9.15283 5.41121 13.5169 6.35799 12.6492 7.75905 numMergedOcc 0
93 mol 169 unq 1 iso 1 dist 9.15283 6.35799 12.6492 5.41121 13.5169 7.75905 numMergedOcc 0
94 mol 169 unq 2 iso 0 dist 6.05009 7.85698 13.7198 8.75484 3.33711 16.4124 numMergedOcc 0
95 mol 169 unq 2 iso 1 dist 6.05009 8.75484 3.33711 7.85698 13.7198 16.4124 numMergedOcc 0
96 mol 186 unq 0 iso 0 dist 6.56416 7.37629 4.97041 5.68985 6.50779 3.09727 numMergedOcc 0
97 mol 186 unq 0 iso 1 dist 6.56416 5.68985 6.50779 7.37629 4.97041 3.09727 numMergedOcc 0
98 mol 186 unq 1 iso 0 dist 6.88127 7.37629 4.75583 5.68985 3.11607 3.09727 numMergedOcc 0
99 mol 186 unq 1 iso 1 dist 6.88127 5.68985 3.11607 7.37629 4.75583 3.09727 numMergedOcc 0
100 mol 214 unq 0 iso 0 dist 5.31416 5.05626 3.14057 8.41013 8.88633 10.5332 numMergedOcc 0
101 mol 214 unq 0 iso 1 dist 5.31416 8.41013 8.88633 5.05626 3.14057 10.5332 numMergedOcc 0
102 mol 214 unq 1 iso 0 dist 5.44533 5.05626 7.87816 8.41013 3.64285 10.5332 numMergedOcc 0
103 mol 214 unq 1 iso 1 dist 5.44533 8.41013 3.64285 5.05626 7.87816 10.5332 numMergedOcc 0
104 mol 244 unq 0 iso 0 dist 6.53416 9.30179 4.99117 6.10489 7.28456 11.6206 numMergedOcc 0
105 mol 244 unq 0 iso 1 dist 6.53416 6.10489 7.28456 9.30179 4.99117 11.6206 numMergedOcc 0
106 mol 244 unq 1 iso 0 dist 6.53416 9.30179 4.99117 4.4204 5.39452 9.66017 numMergedOcc 0
107 mol 244 unq 1 iso 1 dist 6.53416 4.4204 5.39452 9.30179 4.99117 9.66017 numMergedOcc 0
108 mol 244 unq 1 iso 0 dist 6.53416 6.10489 7.28456 4.4204 5.39452 5.86449 numMergedOcc 0
109 mol 244 unq 1 iso 1 dist 6.53416 4.4204 5.39452 6.10489 7.28456 5.86449 numMergedOcc 0
110 mol 258 unq 0 iso 0 dist 7.95464 8.31526 3.04079 7.08328 6.41309 8.91869 numMergedOcc 0
111 mol 258 unq 0 iso 1 dist 7.95464 7.08328 6.41309 8.31526 3.04079 8.91869 numMergedOcc 0
112 mol 260 unq 0 iso 0 dist 6.75725 6.49413 8.04546 6.12343 8.22506 5.97214 numMergedOcc 0
113 mol 260 unq 0 iso 1 dist 6.75725 6.12343 8.22506 6.49413 8.04546 5.97214 numMergedOcc 0
114 mol 260 unq 1 iso 0 dist 6.75725 6.49413 8.04546 4.52405 3.68866 8.11213 numMergedOcc 0
115 mol 260 unq 1 iso 1 dist 6.75725 4.52405 3.68866 6.49413 8.04546 8.11213 numMergedOcc 0
116 mol 260 unq 1 iso 0 dist 6.75725 6.12343 8.22506 4.52405 3.68866 8.76827 numMergedOcc 0
117 mol 260 unq 1 iso 1 dist 6.75725 4.52405 3.68866 6.12343 8.22506 8.76827 numMergedOcc 0
118 mol 260 unq 2 iso 0 dist 9.31888 6.49413 7.35802 6.12343 9.94995 5.97214 numMergedOcc 0
119 mol 260 unq 2 iso 1 dist 9.31888 6.12343 9.94995 6.49413 7.35802 5.97214 numMergedOcc 0
120 mol 260 unq 3 iso 0 dist 9.31888 6.49413 7.35802 4.52405 12.8784 8.11213 numMergedOcc 0
121 mol 260 unq 3 iso 1 dist 9.31888 4.52405 12.8784 6.49413 7.35802 8.11213 numMergedOcc 0
122 mol 260 unq 3 iso 0 dist 9.31888 6.12343 9.94995 4.52405 12.8784 8.76827 numMergedOcc 0
123 mol 260 unq 3 iso 1 dist 9.31888 4.52405 12.8784 6.12343 9.94995 8.76827 numMergedOcc 0
124 mol 275 unq 0 iso 0 dist 9.91011 5.74353 5.57469 9.68834 9.49731 5.72232 numMergedOcc 0
125 mol 275 unq 0 iso 1 dist 9.91011 9.68834 9.49731 5.74353 5.57469 5.72232 numMergedOcc 0
