0 mol 15 unq 0 iso 0 dist 8.21493 9.03536 7.12903 5.01321 8.96967 5.55659 10.4158 5.51916 6.82505 9.78051 numMergedOcc 0
1 mol 15 unq 0 iso 1 dist 7.12903 9.03536 8.21493 5.55659 8.96967 5.01321 6.82505 5.51916 10.4158 9.78051 numMergedOcc 0
2 mol 45 unq 0 iso 0 dist 7.06308 5.24762 6.34173 9.01651 8.59109 6.89191 11.2563 5.67689 7.58835 9.20119 numMergedOcc 0
3 mol 45 unq 0 iso 1 dist 6.34173 5.24762 7.06308 6.89191 8.59109 9.01651 7.58835 5.67689 11.2563 9.20119 numMergedOcc 0
4 mol 45 unq 1 iso 0 dist 7.06308 5.48601 9.43442 9.01651 8.59109 5.54436 11.2563 5.67689 11.5838 9.20119 numMergedOcc 0
5 mol 45 unq 1 iso 1 dist 9.43442 5.48601 7.06308 5.54436 8.59109 9.01651 11.5838 5.67689 11.2563 9.20119 numMergedOcc 0
6 mol 45 unq 1 iso 0 dist 6.34173 5.101 9.43442 6.89191 8.59109 5.54436 7.58835 5.67689 11.5838 9.20119 numMergedOcc 0
7 mol 45 unq 1 iso 1 dist 9.43442 5.101 6.34173 5.54436 8.59109 6.89191 11.5838 5.67689 7.58835 9.20119 numMergedOcc 0
8 mol 45 unq 2 iso 0 dist 6.99408 6.11102 9.3403 7.39653 8.13782 10.6095 15.0348 16.2375 19.2693 9.20119 numMergedOcc 0
9 mol 45 unq 2 iso 1 dist 9.3403 6.11102 6.99408 10.6095 8.13782 7.39653 19.2693 16.2375 15.0348 9.20119 numMergedOcc 0
10 mol 58 unq 0 iso 0 dist 9.33535 7.08557 8.26899 6.78077 8.80108 6.75888 10.1508 4.55117 7.32874 6.40841 numMergedOcc 0
11 mol 58 unq 0 iso 1 dist 8.26899 7.08557 9.33535 6.75888 8.80108 6.78077 7.32874 4.55117 10.1508 6.40841 numMergedOcc 0
12 mol 58 unq 1 iso 0 dist 9.33535 7.08557 8.26899 6.78077 8.80108 6.75888 13.9483 14.7581 13.4544 7.58407 numMergedOcc 0
13 mol 58 unq 1 iso 1 dist 8.26899 7.08557 9.33535 6.75888 8.80108 6.78077 13.4544 14.7581 13.9483 7.58407 numMergedOcc 0
14 mol 58 unq 2 iso 0 dist 9.33535 7.08557 8.26899 6.78077 8.80108 6.75888 12.7357 10.3782 9.55426 6.31428 numMergedOcc 0
15 mol 58 unq 2 iso 1 dist 8.26899 7.08557 9.33535 6.75888 8.80108 6.78077 9.55426 10.3782 12.7357 6.31428 numMergedOcc 0
16 mol 58 unq 3 iso 0 dist 6.40841 11.0466 7.58407 4.55117 8.80108 14.7581 10.1508 6.78077 13.9483 9.33535 numMergedOcc 0
17 mol 58 unq 3 iso 1 dist 7.58407 11.0466 6.40841 14.7581 8.80108 4.55117 13.9483 6.78077 10.1508 9.33535 numMergedOcc 0
18 mol 58 unq 4 iso 0 dist 6.40841 11.0466 7.58407 4.55117 8.80108 14.7581 7.32874 6.75888 13.4544 8.26899 numMergedOcc 0
19 mol 58 unq 4 iso 1 dist 7.58407 11.0466 6.40841 14.7581 8.80108 4.55117 13.4544 6.75888 7.32874 8.26899 numMergedOcc 0
20 mol 58 unq 5 iso 0 dist 6.40841 5.90225 6.31428 4.55117 8.80108 10.3782 10.1508 6.78077 12.7357 9.33535 numMergedOcc 0
21 mol 58 unq 5 iso 1 dist 6.31428 5.90225 6.40841 10.3782 8.80108 4.55117 12.7357 6.78077 10.1508 9.33535 numMergedOcc 0
22 mol 58 unq 6 iso 0 dist 6.40841 5.90225 6.31428 4.55117 8.80108 10.3782 7.32874 6.75888 9.55426 8.26899 numMergedOcc 0
23 mol 58 unq 6 iso 1 dist 6.31428 5.90225 6.40841 10.3782 8.80108 4.55117 9.55426 6.75888 7.32874 8.26899 numMergedOcc 0
24 mol 58 unq 7 iso 0 dist 8.63333 5.35073 8.89374 5.92889 7.01363 7.05413 6.86465 6.47744 6.35756 9.58673 numMergedOcc 0
25 mol 58 unq 7 iso 1 dist 8.89374 5.35073 8.63333 7.05413 7.01363 5.92889 6.35756 6.47744 6.86465 9.58673 numMergedOcc 0
26 mol 58 unq 8 iso 0 dist 8.63333 10.8153 6.46761 5.92889 7.01363 6.61756 6.86465 6.47744 10.3224 9.58673 numMergedOcc 0
27 mol 58 unq 8 iso 1 dist 6.46761 10.8153 8.63333 6.61756 7.01363 5.92889 10.3224 6.47744 6.86465 9.58673 numMergedOcc 0
28 mol 58 unq 9 iso 0 dist 8.63333 14.5953 9.73139 5.92889 7.01363 8.94672 6.86465 6.47744 15.4557 9.58673 numMergedOcc 0
29 mol 58 unq 9 iso 1 dist 9.73139 14.5953 8.63333 8.94672 7.01363 5.92889 15.4557 6.47744 6.86465 9.58673 numMergedOcc 0
30 mol 58 unq 8 iso 0 dist 8.89374 8.62958 6.46761 7.05413 7.01363 6.61756 6.35756 6.47744 10.3224 9.58673 numMergedOcc 0
31 mol 58 unq 8 iso 1 dist 6.46761 8.62958 8.89374 6.61756 7.01363 7.05413 10.3224 6.47744 6.35756 9.58673 numMergedOcc 0
32 mol 58 unq 9 iso 0 dist 8.89374 14.176 9.73139 7.05413 7.01363 8.94672 6.35756 6.47744 15.4557 9.58673 numMergedOcc 0
33 mol 58 unq 9 iso 1 dist 9.73139 14.176 8.89374 8.94672 7.01363 7.05413 15.4557 6.47744 6.35756 9.58673 numMergedOcc 0
34 mol 58 unq 9 iso 0 dist 6.46761 6.47414 9.73139 6.61756 7.01363 8.94672 10.3224 6.47744 15.4557 9.58673 numMergedOcc 0
35 mol 58 unq 9 iso 1 dist 9.73139 6.47414 6.46761 8.94672 7.01363 6.61756 15.4557 6.47744 10.3224 9.58673 numMergedOcc 0
36 mol 58 unq 5 iso 0 dist 7.58407 6.47414 6.31428 14.7581 8.80108 10.3782 13.9483 6.78077 12.7357 9.33535 numMergedOcc 0
37 mol 58 unq 5 iso 1 dist 6.31428 6.47414 7.58407 10.3782 8.80108 14.7581 12.7357 6.78077 13.9483 9.33535 numMergedOcc 0
38 mol 58 unq 6 iso 0 dist 7.58407 6.47414 6.31428 14.7581 8.80108 10.3782 13.4544 6.75888 9.55426 8.26899 numMergedOcc 0
39 mol 58 unq 6 iso 1 dist 6.31428 6.47414 7.58407 10.3782 8.80108 14.7581 9.55426 6.75888 13.4544 8.26899 numMergedOcc 0
40 mol 72 unq 0 iso 0 dist 8.624 5.36766 6.77912 6.00418 9.19459 9.0131 10.8086 7.11552 9.96708 7.321 numMergedOcc 0
41 mol 72 unq 0 iso 1 dist 6.77912 5.36766 8.624 9.0131 9.19459 6.00418 9.96708 7.11552 10.8086 7.321 numMergedOcc 0
42 mol 114 unq 0 iso 0 dist 8.71128 5.59517 7.52743 9.2907 7.36816 5.33327 10.1937 4.77056 7.35754 8.68821 numMergedOcc 0
43 mol 114 unq 0 iso 1 dist 7.52743 5.59517 8.71128 5.33327 7.36816 9.2907 7.35754 4.77056 10.1937 8.68821 numMergedOcc 0
44 mol 114 unq 1 iso 0 dist 8.71128 5.59517 7.52743 9.2907 7.36816 5.33327 12.4727 5.31865 10.473 7.12609 numMergedOcc 0
45 mol 114 unq 1 iso 1 dist 7.52743 5.59517 8.71128 5.33327 7.36816 9.2907 10.473 5.31865 12.4727 7.12609 numMergedOcc 0
46 mol 114 unq 2 iso 0 dist 8.68821 8.66412 7.12609 4.77056 7.36816 5.31865 10.1937 9.2907 12.4727 8.71128 numMergedOcc 0
47 mol 114 unq 2 iso 1 dist 7.12609 8.66412 8.68821 5.31865 7.36816 4.77056 12.4727 9.2907 10.1937 8.71128 numMergedOcc 0
48 mol 114 unq 3 iso 0 dist 8.68821 8.66412 7.12609 4.77056 7.36816 5.31865 7.35754 5.33327 10.473 7.52743 numMergedOcc 0
49 mol 114 unq 3 iso 1 dist 7.12609 8.66412 8.68821 5.31865 7.36816 4.77056 10.473 5.33327 7.35754 7.52743 numMergedOcc 0
50 mol 127 unq 0 iso 0 dist 6.192 5.30124 7.69308 8.00931 6.3244 6.85862 17.6472 14.085 15.0647 9.81878 numMergedOcc 0
51 mol 127 unq 0 iso 1 dist 7.69308 5.30124 6.192 6.85862 6.3244 8.00931 15.0647 14.085 17.6472 9.81878 numMergedOcc 0
52 mol 127 unq 1 iso 0 dist 6.192 11.279 8.59981 8.00931 6.3244 4.77464 17.6472 14.085 9.30299 9.81878 numMergedOcc 0
53 mol 127 unq 1 iso 1 dist 8.59981 11.279 6.192 4.77464 6.3244 8.00931 9.30299 14.085 17.6472 9.81878 numMergedOcc 0
54 mol 127 unq 2 iso 0 dist 6.192 8.77327 7.66331 8.00931 6.3244 7.11695 17.6472 14.085 14.7391 9.81878 numMergedOcc 0
55 mol 127 unq 2 iso 1 dist 7.66331 8.77327 6.192 7.11695 6.3244 8.00931 14.7391 14.085 17.6472 9.81878 numMergedOcc 0
56 mol 127 unq 1 iso 0 dist 7.69308 11.4958 8.59981 6.85862 6.3244 4.77464 15.0647 14.085 9.30299 9.81878 numMergedOcc 0
57 mol 127 unq 1 iso 1 dist 8.59981 11.4958 7.69308 4.77464 6.3244 6.85862 9.30299 14.085 15.0647 9.81878 numMergedOcc 0
58 mol 127 unq 2 iso 0 dist 7.69308 11.521 7.66331 6.85862 6.3244 7.11695 15.0647 14.085 14.7391 9.81878 numMergedOcc 0
59 mol 127 unq 2 iso 1 dist 7.66331 11.521 7.69308 7.11695 6.3244 6.85862 14.7391 14.085 15.0647 9.81878 numMergedOcc 0
60 mol 127 unq 2 iso 0 dist 8.59981 5.55757 7.66331 4.77464 6.3244 7.11695 9.30299 14.085 14.7391 9.81878 numMergedOcc 0
61 mol 127 unq 2 iso 1 dist 7.66331 5.55757 8.59981 7.11695 6.3244 4.77464 14.7391 14.085 9.30299 9.81878 numMergedOcc 0
62 mol 155 unq 0 iso 0 dist 9.17284 10.6882 9.87281 6.3845 6.51096 5.48883 6.23493 4.9093 12.1555 7.16254 numMergedOcc 0
63 mol 155 unq 0 iso 1 dist 9.87281 10.6882 9.17284 5.48883 6.51096 6.3845 12.1555 4.9093 6.23493 7.16254 numMergedOcc 0
64 mol 155 unq 1 iso 0 dist 9.17284 10.6882 9.87281 6.3845 6.51096 5.48883 7.46303 6.3437 12.3052 9.14392 numMergedOcc 0
65 mol 155 unq 1 iso 1 dist 9.87281 10.6882 9.17284 5.48883 6.51096 6.3845 12.3052 6.3437 7.46303 9.14392 numMergedOcc 0
66 mol 155 unq 2 iso 0 dist 9.17284 12.1545 8.87452 6.3845 6.51096 5.77564 6.23493 4.9093 11.6934 7.16254 numMergedOcc 0
67 mol 155 unq 2 iso 1 dist 8.87452 12.1545 9.17284 5.77564 6.51096 6.3845 11.6934 4.9093 6.23493 7.16254 numMergedOcc 0
68 mol 155 unq 3 iso 0 dist 9.17284 12.1545 8.87452 6.3845 6.51096 5.77564 7.46303 6.3437 13.4817 9.14392 numMergedOcc 0
69 mol 155 unq 3 iso 1 dist 8.87452 12.1545 9.17284 5.77564 6.51096 6.3845 13.4817 6.3437 7.46303 9.14392 numMergedOcc 0
70 mol 155 unq 2 iso 0 dist 9.87281 4.66274 8.87452 5.48883 6.51096 5.77564 12.1555 4.9093 11.6934 7.16254 numMergedOcc 0
71 mol 155 unq 2 iso 1 dist 8.87452 4.66274 9.87281 5.77564 6.51096 5.48883 11.6934 4.9093 12.1555 7.16254 numMergedOcc 0
72 mol 155 unq 3 iso 0 dist 9.87281 4.66274 8.87452 5.48883 6.51096 5.77564 12.3052 6.3437 13.4817 9.14392 numMergedOcc 0
73 mol 155 unq 3 iso 1 dist 8.87452 4.66274 9.87281 5.77564 6.51096 5.48883 13.4817 6.3437 12.3052 9.14392 numMergedOcc 0
74 mol 155 unq 4 iso 0 dist 7.16254 5.71071 9.14392 4.9093 6.51096 6.3437 6.23493 6.3845 7.46303 9.17284 numMergedOcc 0
75 mol 155 unq 4 iso 1 dist 9.14392 5.71071 7.16254 6.3437 6.51096 4.9093 7.46303 6.3845 6.23493 9.17284 numMergedOcc 0
76 mol 155 unq 5 iso 0 dist 7.16254 5.71071 9.14392 4.9093 6.51096 6.3437 12.1555 5.48883 12.3052 9.87281 numMergedOcc 0
77 mol 155 unq 5 iso 1 dist 9.14392 5.71071 7.16254 6.3437 6.51096 4.9093 12.3052 5.48883 12.1555 9.87281 numMergedOcc 0
78 mol 155 unq 6 iso 0 dist 7.16254 5.71071 9.14392 4.9093 6.51096 6.3437 11.6934 5.77564 13.4817 8.87452 numMergedOcc 0
79 mol 155 unq 6 iso 1 dist 9.14392 5.71071 7.16254 6.3437 6.51096 4.9093 13.4817 5.77564 11.6934 8.87452 numMergedOcc 0
80 mol 155 unq 7 iso 0 dist 7.16254 5.71071 9.14392 10.7896 8.73171 9.99927 12.1555 5.48883 12.3052 8.27111 numMergedOcc 0
81 mol 155 unq 7 iso 1 dist 9.14392 5.71071 7.16254 9.99927 8.73171 10.7896 12.3052 5.48883 12.1555 8.27111 numMergedOcc 0
82 mol 155 unq 8 iso 0 dist 7.16254 5.71071 9.14392 10.7896 8.73171 9.99927 11.6934 5.77564 13.4817 7.68368 numMergedOcc 0
83 mol 155 unq 8 iso 1 dist 9.14392 5.71071 7.16254 9.99927 8.73171 10.7896 13.4817 5.77564 11.6934 7.68368 numMergedOcc 0
84 mol 155 unq 9 iso 0 dist 9.86313 5.71071 7.51198 13.5062 7.37901 8.27726 13.5605 5.40375 10.7829 7.39644 numMergedOcc 0
85 mol 155 unq 9 iso 1 dist 7.51198 5.71071 9.86313 8.27726 7.37901 13.5062 10.7829 5.40375 13.5605 7.39644 numMergedOcc 0
86 mol 155 unq 10 iso 0 dist 9.86313 5.71071 7.51198 13.5062 7.37901 8.27726 10.2463 6.34186 6.43582 7.36102 numMergedOcc 0
87 mol 155 unq 10 iso 1 dist 7.51198 5.71071 9.86313 8.27726 7.37901 13.5062 6.43582 6.34186 10.2463 7.36102 numMergedOcc 0
88 mol 155 unq 11 iso 0 dist 7.39644 10.7616 7.36102 5.40375 7.37901 6.34186 13.5605 13.5062 10.2463 9.86313 numMergedOcc 0
89 mol 155 unq 11 iso 1 dist 7.36102 10.7616 7.39644 6.34186 7.37901 5.40375 10.2463 13.5062 13.5605 9.86313 numMergedOcc 0
90 mol 155 unq 12 iso 0 dist 7.39644 10.7616 7.36102 5.40375 7.37901 6.34186 10.7829 8.27726 6.43582 7.51198 numMergedOcc 0
91 mol 155 unq 12 iso 1 dist 7.36102 10.7616 7.39644 6.34186 7.37901 5.40375 6.43582 8.27726 10.7829 7.51198 numMergedOcc 0
92 mol 155 unq 13 iso 0 dist 8.27111 4.66274 7.68368 5.48883 8.73171 5.77564 12.1555 10.7896 11.6934 7.16254 numMergedOcc 0
93 mol 155 unq 13 iso 1 dist 7.68368 4.66274 8.27111 5.77564 8.73171 5.48883 11.6934 10.7896 12.1555 7.16254 numMergedOcc 0
94 mol 155 unq 14 iso 0 dist 8.27111 4.66274 7.68368 5.48883 8.73171 5.77564 12.3052 9.99927 13.4817 9.14392 numMergedOcc 0
95 mol 155 unq 14 iso 1 dist 7.68368 4.66274 8.27111 5.77564 8.73171 5.48883 13.4817 9.99927 12.3052 9.14392 numMergedOcc 0
96 mol 156 unq 0 iso 0 dist 8.47155 5.76755 9.36805 9.30783 6.90155 7.29758 10.4649 6.29785 7.44554 6.27641 numMergedOcc 0
97 mol 156 unq 0 iso 1 dist 9.36805 5.76755 8.47155 7.29758 6.90155 9.30783 7.44554 6.29785 10.4649 6.27641 numMergedOcc 0
98 mol 156 unq 1 iso 0 dist 8.47155 7.60354 7.55203 9.30783 6.90155 4.53931 10.4649 6.29785 9.83699 6.27641 numMergedOcc 0
99 mol 156 unq 1 iso 1 dist 7.55203 7.60354 8.47155 4.53931 6.90155 9.30783 9.83699 6.29785 10.4649 6.27641 numMergedOcc 0
100 mol 156 unq 1 iso 0 dist 9.36805 8.38403 7.55203 7.29758 6.90155 4.53931 7.44554 6.29785 9.83699 6.27641 numMergedOcc 0
101 mol 156 unq 1 iso 1 dist 7.55203 8.38403 9.36805 4.53931 6.90155 7.29758 9.83699 6.29785 7.44554 6.27641 numMergedOcc 0
102 mol 175 unq 0 iso 0 dist 9.8589 7.42466 7.24908 11.0415 4.79852 5.0384 9.0018 8.22779 7.652 9.31887 numMergedOcc 0
103 mol 175 unq 0 iso 1 dist 7.24908 7.42466 9.8589 5.0384 4.79852 11.0415 7.652 8.22779 9.0018 9.31887 numMergedOcc 0
104 mol 213 unq 0 iso 0 dist 8.45368 13.7995 9.59129 11.1059 8.74171 12.2579 16.7686 11.1063 12.9274 6.68292 numMergedOcc 0
105 mol 213 unq 0 iso 1 dist 9.59129 13.7995 8.45368 12.2579 8.74171 11.1059 12.9274 11.1063 16.7686 6.68292 numMergedOcc 0
106 mol 218 unq 0 iso 0 dist 7.17547 7.83217 7.13323 10.2673 6.75035 6.60235 10.9501 7.47048 12.8943 8.53199 numMergedOcc 0
107 mol 218 unq 0 iso 1 dist 7.13323 7.83217 7.17547 6.60235 6.75035 10.2673 12.8943 7.47048 10.9501 8.53199 numMergedOcc 0
108 mol 224 unq 0 iso 0 dist 6.67585 4.70378 6.65984 7.98696 9.47554 7.12232 8.95269 5.29877 6.57273 6.87664 numMergedOcc 0
109 mol 224 unq 0 iso 1 dist 6.65984 4.70378 6.67585 7.12232 9.47554 7.98696 6.57273 5.29877 8.95269 6.87664 numMergedOcc 0
