0 mol 19 unq 0 iso 0 dist 8.4674 4.54938 7.67038 7.82074 10.3915 5.03957 5.80928 4.51865 6.864 11.0366 5.14627 6.20943 7.82528 10.2708 4.69858 14.129 10.943 15.119 14.6138 13.212 9.85134 numMergedOcc 0
1 mol 19 unq 0 iso 1 dist 8.4674 7.82074 10.3915 4.54938 7.67038 5.03957 5.80928 4.51865 11.0366 6.864 5.14627 6.20943 10.2708 7.82528 4.69858 14.129 10.943 14.6138 15.119 13.212 9.85134 numMergedOcc 0
2 mol 19 unq 1 iso 0 dist 8.4674 4.54938 7.67038 7.82074 10.3915 5.03957 5.80928 4.51865 6.864 11.0366 5.14627 6.20943 7.82528 10.2708 4.69858 6.41575 4.64838 4.97119 6.01808 6.41423 5.82366 numMergedOcc 0
3 mol 19 unq 1 iso 1 dist 8.4674 7.82074 10.3915 4.54938 7.67038 5.03957 5.80928 4.51865 11.0366 6.864 5.14627 6.20943 10.2708 7.82528 4.69858 6.41575 4.64838 6.01808 4.97119 6.41423 5.82366 numMergedOcc 0
4 mol 19 unq 2 iso 0 dist 4.54938 8.4674 7.67038 7.82074 5.03957 10.3915 7.34551 7.20519 10.4091 12.1187 5.14627 7.82528 6.20943 10.2708 10.4988 14.129 15.119 10.943 14.6138 19.7849 9.85134 numMergedOcc 0
5 mol 19 unq 2 iso 1 dist 4.54938 7.82074 5.03957 8.4674 7.67038 10.3915 7.34551 7.20519 12.1187 10.4091 5.14627 7.82528 10.2708 6.20943 10.4988 14.129 15.119 14.6138 10.943 19.7849 9.85134 numMergedOcc 0
6 mol 19 unq 3 iso 0 dist 4.54938 8.4674 7.67038 7.82074 5.03957 10.3915 7.34551 7.20519 10.4091 12.1187 5.14627 7.82528 6.20943 10.2708 10.4988 6.41575 4.97119 4.64838 6.01808 10.741 5.82366 numMergedOcc 0
7 mol 19 unq 3 iso 1 dist 4.54938 7.82074 5.03957 8.4674 7.67038 10.3915 7.34551 7.20519 12.1187 10.4091 5.14627 7.82528 10.2708 6.20943 10.4988 6.41575 4.97119 6.01808 4.64838 10.741 5.82366 numMergedOcc 0
8 mol 19 unq 4 iso 0 dist 4.54938 8.4674 7.67038 7.82074 5.03957 10.3915 5.80928 6.864 4.51865 11.0366 5.14627 7.82528 6.20943 10.2708 4.69858 14.129 15.119 10.943 14.6138 13.212 9.85134 numMergedOcc 0
9 mol 19 unq 4 iso 1 dist 4.54938 7.82074 5.03957 8.4674 7.67038 10.3915 5.80928 6.864 11.0366 4.51865 5.14627 7.82528 10.2708 6.20943 4.69858 14.129 15.119 14.6138 10.943 13.212 9.85134 numMergedOcc 0
10 mol 19 unq 5 iso 0 dist 4.54938 8.4674 7.67038 7.82074 5.03957 10.3915 5.80928 6.864 4.51865 11.0366 5.14627 7.82528 6.20943 10.2708 4.69858 6.41575 4.97119 4.64838 6.01808 6.41423 5.82366 numMergedOcc 0
11 mol 19 unq 5 iso 1 dist 4.54938 7.82074 5.03957 8.4674 7.67038 10.3915 5.80928 6.864 11.0366 4.51865 5.14627 7.82528 10.2708 6.20943 4.69858 6.41575 4.97119 6.01808 4.64838 6.41423 5.82366 numMergedOcc 0
12 mol 19 unq 6 iso 0 dist 6.864 7.20519 7.07775 4.54938 5.80928 7.34551 7.67038 4.51865 10.4091 8.4674 5.5841 8.58657 9.80108 9.58539 6.74265 10.3056 13.0631 9.32205 13.8916 13.287 8.19695 numMergedOcc 0
13 mol 19 unq 6 iso 1 dist 6.864 4.54938 5.80928 7.20519 7.07775 7.34551 7.67038 4.51865 8.4674 10.4091 5.5841 8.58657 9.58539 9.80108 6.74265 10.3056 13.0631 13.8916 9.32205 13.287 8.19695 numMergedOcc 0
14 mol 19 unq 7 iso 0 dist 6.864 7.20519 7.07775 4.54938 5.80928 7.34551 7.67038 4.51865 10.4091 8.4674 5.5841 8.58657 9.80108 9.58539 6.74265 7.75618 7.08342 4.96411 9.74255 8.40416 7.02548 numMergedOcc 0
15 mol 19 unq 7 iso 1 dist 6.864 4.54938 5.80928 7.20519 7.07775 7.34551 7.67038 4.51865 8.4674 10.4091 5.5841 8.58657 9.58539 9.80108 6.74265 7.75618 7.08342 9.74255 4.96411 8.40416 7.02548 numMergedOcc 0
16 mol 58 unq 0 iso 0 dist 9.55426 6.81627 9.7274 7.32874 5.90225 5.47421 10.6169 9.4099 15.2973 11.396 13.1021 9.73139 15.9764 10.9482 5.24906 18.8985 12.2123 21.5025 16.7404 9.86039 9.11258 numMergedOcc 0
17 mol 58 unq 0 iso 1 dist 9.55426 7.32874 5.90225 6.81627 9.7274 5.47421 10.6169 9.4099 11.396 15.2973 13.1021 9.73139 10.9482 15.9764 5.24906 18.8985 12.2123 16.7404 21.5025 9.86039 9.11258 numMergedOcc 0
18 mol 58 unq 1 iso 0 dist 9.55426 6.81627 9.7274 7.32874 5.90225 5.47421 10.6169 9.4099 15.2973 11.396 6.75888 6.31428 10.335 6.40841 5.11205 7.21955 5.74871 7.09066 7.12541 12.3035 8.71468 numMergedOcc 0
19 mol 58 unq 1 iso 1 dist 9.55426 7.32874 5.90225 6.81627 9.7274 5.47421 10.6169 9.4099 11.396 15.2973 6.75888 6.31428 6.40841 10.335 5.11205 7.21955 5.74871 7.12541 7.09066 12.3035 8.71468 numMergedOcc 0
20 mol 59 unq 0 iso 0 dist 7.71095 8.84665 12.5396 8.25513 8.19458 6.40295 10.0246 6.85766 17.79 14.0127 5.33688 6.71911 12.8699 11.6249 7.29033 6.73347 9.64444 4.36133 6.66692 14.8852 9.2902 numMergedOcc 0
21 mol 59 unq 0 iso 1 dist 7.71095 8.25513 8.19458 8.84665 12.5396 6.40295 10.0246 6.85766 14.0127 17.79 5.33688 6.71911 11.6249 12.8699 7.29033 6.73347 9.64444 6.66692 4.36133 14.8852 9.2902 numMergedOcc 0
22 mol 73 unq 0 iso 0 dist 9.96396 6.19304 5.4148 8.70481 14.9342 13.3558 15.7123 9.38498 10.2049 20.257 7.41074 8.70133 4.65521 15.9587 13.4082 9.24757 5.11416 6.56633 15.3808 13.8696 7.10439 numMergedOcc 0
23 mol 73 unq 0 iso 1 dist 9.96396 8.70481 14.9342 6.19304 5.4148 13.3558 15.7123 9.38498 20.257 10.2049 7.41074 8.70133 15.9587 4.65521 13.4082 9.24757 5.11416 15.3808 6.56633 13.8696 7.10439 numMergedOcc 0
24 mol 73 unq 1 iso 0 dist 9.96396 6.19304 5.4148 8.70481 14.9342 13.3558 12.016 9.75218 11.6369 10.1207 7.41074 8.70133 4.65521 15.9587 15.9882 9.24757 5.11416 6.56633 15.3808 13.0145 7.10439 numMergedOcc 0
25 mol 73 unq 1 iso 1 dist 9.96396 8.70481 14.9342 6.19304 5.4148 13.3558 12.016 9.75218 10.1207 11.6369 7.41074 8.70133 15.9587 4.65521 15.9882 9.24757 5.11416 15.3808 6.56633 13.0145 7.10439 numMergedOcc 0
26 mol 100 unq 0 iso 0 dist 7.47343 6.65086 8.8807 6.56369 12.6515 7.80879 5.33144 6.45675 10.1409 11.8665 10.1589 8.72704 10.5193 15.8984 7.2495 9.5074 10.6245 6.71012 13.0596 9.91958 6.0652 numMergedOcc 0
27 mol 100 unq 0 iso 1 dist 7.47343 6.56369 12.6515 6.65086 8.8807 7.80879 5.33144 6.45675 11.8665 10.1409 10.1589 8.72704 15.8984 10.5193 7.2495 9.5074 10.6245 13.0596 6.71012 9.91958 6.0652 numMergedOcc 0
28 mol 100 unq 1 iso 0 dist 7.47343 6.65086 8.8807 6.56369 12.6515 7.80879 10.1407 8.86688 14.9102 13.6959 10.1589 8.72704 10.5193 15.8984 15.9331 9.5074 10.6245 6.71012 13.0596 18.0561 6.0652 numMergedOcc 0
29 mol 100 unq 1 iso 1 dist 7.47343 6.56369 12.6515 6.65086 8.8807 7.80879 10.1407 8.86688 13.6959 14.9102 10.1589 8.72704 15.8984 10.5193 15.9331 9.5074 10.6245 13.0596 6.71012 18.0561 6.0652 numMergedOcc 0
30 mol 100 unq 2 iso 0 dist 7.47343 6.65086 8.8807 9.30209 13.887 5.38414 5.33144 6.45675 10.1409 13.912 10.1589 8.72704 10.5193 14.8726 7.2495 9.5074 10.6245 6.71012 9.97598 9.91958 6.0652 numMergedOcc 0
31 mol 100 unq 2 iso 1 dist 7.47343 9.30209 13.887 6.65086 8.8807 5.38414 5.33144 6.45675 13.912 10.1409 10.1589 8.72704 14.8726 10.5193 7.2495 9.5074 10.6245 9.97598 6.71012 9.91958 6.0652 numMergedOcc 0
32 mol 100 unq 3 iso 0 dist 7.47343 6.65086 8.8807 9.30209 13.887 5.38414 10.1407 8.86688 14.9102 18.2109 10.1589 8.72704 10.5193 14.8726 15.9331 9.5074 10.6245 6.71012 9.97598 18.0561 6.0652 numMergedOcc 0
33 mol 100 unq 3 iso 1 dist 7.47343 9.30209 13.887 6.65086 8.8807 5.38414 10.1407 8.86688 18.2109 14.9102 10.1589 8.72704 14.8726 10.5193 15.9331 9.5074 10.6245 9.97598 6.71012 18.0561 6.0652 numMergedOcc 0
34 mol 100 unq 2 iso 0 dist 7.47343 6.56369 12.6515 9.30209 13.887 6.39938 5.33144 6.45675 11.8665 13.912 10.1589 8.72704 15.8984 14.8726 7.2495 9.5074 10.6245 13.0596 9.97598 9.91958 6.0652 numMergedOcc 0
35 mol 100 unq 2 iso 1 dist 7.47343 9.30209 13.887 6.56369 12.6515 6.39938 5.33144 6.45675 13.912 11.8665 10.1589 8.72704 14.8726 15.8984 7.2495 9.5074 10.6245 9.97598 13.0596 9.91958 6.0652 numMergedOcc 0
36 mol 100 unq 3 iso 0 dist 7.47343 6.56369 12.6515 9.30209 13.887 6.39938 10.1407 8.86688 13.6959 18.2109 10.1589 8.72704 15.8984 14.8726 15.9331 9.5074 10.6245 13.0596 9.97598 18.0561 6.0652 numMergedOcc 0
37 mol 100 unq 3 iso 1 dist 7.47343 9.30209 13.887 6.56369 12.6515 6.39938 10.1407 8.86688 18.2109 13.6959 10.1589 8.72704 14.8726 15.8984 15.9331 9.5074 10.6245 9.97598 13.0596 18.0561 6.0652 numMergedOcc 0
38 mol 115 unq 0 iso 0 dist 5.83991 7.30858 10.8507 7.88312 8.02349 11.5723 7.69052 9.33865 13.8473 6.11741 10.9739 7.76729 17.6696 12.9821 10.7942 17.0848 14.0688 24.0778 16.1804 13.3009 7.70313 numMergedOcc 0
39 mol 115 unq 0 iso 1 dist 5.83991 7.88312 8.02349 7.30858 10.8507 11.5723 7.69052 9.33865 6.11741 13.8473 10.9739 7.76729 12.9821 17.6696 10.7942 17.0848 14.0688 16.1804 24.0778 13.3009 7.70313 numMergedOcc 0
40 mol 115 unq 1 iso 0 dist 7.88312 7.30858 11.5723 5.83991 8.02349 10.8507 7.69052 6.11741 13.8473 9.33865 11.7126 6.99777 11.695 13.9977 10.8292 12.13 5.22052 13.2157 11.8511 11.0224 5.60389 numMergedOcc 0
41 mol 115 unq 1 iso 1 dist 7.88312 5.83991 8.02349 7.30858 11.5723 10.8507 7.69052 6.11741 9.33865 13.8473 11.7126 6.99777 13.9977 11.695 10.8292 12.13 5.22052 11.8511 13.2157 11.0224 5.60389 numMergedOcc 0
42 mol 133 unq 0 iso 0 dist 8.00618 6.29155 11.965 6.80239 7.79672 7.81217 8.18495 7.11802 13.268 12.6651 12.2037 7.92688 17.2931 15.1694 4.68409 13.5028 5.92062 17.8146 13.262 9.22661 6.51868 numMergedOcc 0
43 mol 133 unq 0 iso 1 dist 8.00618 6.80239 7.79672 6.29155 11.965 7.81217 8.18495 7.11802 12.6651 13.268 12.2037 7.92688 15.1694 17.2931 4.68409 13.5028 5.92062 13.262 17.8146 9.22661 6.51868 numMergedOcc 0
44 mol 133 unq 1 iso 0 dist 8.00618 6.29155 11.965 6.80239 7.79672 7.81217 8.18495 7.11802 13.268 12.6651 12.2037 7.92688 17.2931 15.1694 4.68409 11.8433 6.61891 14.4607 13.1361 7.56378 7.34698 numMergedOcc 0
45 mol 133 unq 1 iso 1 dist 8.00618 6.80239 7.79672 6.29155 11.965 7.81217 8.18495 7.11802 12.6651 13.268 12.2037 7.92688 15.1694 17.2931 4.68409 11.8433 6.61891 13.1361 14.4607 7.56378 7.34698 numMergedOcc 0
46 mol 134 unq 0 iso 0 dist 8.94367 6.37586 5.49782 6.49416 8.80819 5.00817 6.81259 9.86662 9.71307 12.5075 5.41704 8.79571 5.42582 8.6355 6.17103 6.23142 4.57832 5.29786 5.71679 9.94764 8.73604 numMergedOcc 0
47 mol 134 unq 0 iso 1 dist 8.94367 6.49416 8.80819 6.37586 5.49782 5.00817 6.81259 9.86662 12.5075 9.71307 5.41704 8.79571 8.6355 5.42582 6.17103 6.23142 4.57832 5.71679 5.29786 9.94764 8.73604 numMergedOcc 0
48 mol 134 unq 1 iso 0 dist 6.37586 8.94367 5.49782 6.49416 5.00817 8.80819 6.81259 9.71307 9.86662 12.5075 5.41704 5.42582 8.79571 8.6355 6.17103 6.23142 5.29786 4.57832 5.71679 9.94764 8.73604 numMergedOcc 0
49 mol 134 unq 1 iso 1 dist 6.37586 6.49416 5.00817 8.94367 5.49782 8.80819 6.81259 9.71307 12.5075 9.86662 5.41704 5.42582 8.6355 8.79571 6.17103 6.23142 5.29786 5.71679 4.57832 9.94764 8.73604 numMergedOcc 0
50 mol 134 unq 2 iso 0 dist 6.49416 8.94367 8.80819 6.37586 5.00817 5.49782 5.00526 6.54501 11.9139 9.5126 5.41704 8.6355 8.79571 5.42582 10.1448 6.23142 5.71679 4.57832 5.29786 7.69991 8.73604 numMergedOcc 0
51 mol 134 unq 2 iso 1 dist 6.49416 6.37586 5.00817 8.94367 8.80819 5.49782 5.00526 6.54501 9.5126 11.9139 5.41704 8.6355 5.42582 8.79571 10.1448 6.23142 5.71679 5.29786 4.57832 7.69991 8.73604 numMergedOcc 0
52 mol 181 unq 0 iso 0 dist 5.98885 9.1374 8.88798 9.15386 5.16002 12.1628 10.1912 9.09537 15.0228 12.9862 10.0524 7.13543 10.7636 11.8099 5.95965 10.6908 5.77299 8.04639 8.85666 11.3325 6.32777 numMergedOcc 0
53 mol 181 unq 0 iso 1 dist 5.98885 9.15386 5.16002 9.1374 8.88798 12.1628 10.1912 9.09537 12.9862 15.0228 10.0524 7.13543 11.8099 10.7636 5.95965 10.6908 5.77299 8.85666 8.04639 11.3325 6.32777 numMergedOcc 0
54 mol 227 unq 0 iso 0 dist 7.22101 9.34734 6.99063 8.65997 5.22356 7.60506 4.39704 7.09863 10.4905 10.8157 6.43754 8.17891 12.4085 6.95902 9.13836 5.41321 10.9607 10.7656 9.72615 9.74265 7.57454 numMergedOcc 0
55 mol 227 unq 0 iso 1 dist 7.22101 8.65997 5.22356 9.34734 6.99063 7.60506 4.39704 7.09863 10.8157 10.4905 6.43754 8.17891 6.95902 12.4085 9.13836 5.41321 10.9607 9.72615 10.7656 9.74265 7.57454 numMergedOcc 0
56 mol 227 unq 1 iso 0 dist 7.22101 9.34734 6.99063 7.56888 10.8658 7.43198 4.39704 7.09863 10.4905 11.0431 6.43754 8.17891 12.4085 11.004 9.13836 5.41321 10.9607 10.7656 5.10635 9.74265 7.57454 numMergedOcc 0
57 mol 227 unq 1 iso 1 dist 7.22101 7.56888 10.8658 9.34734 6.99063 7.43198 4.39704 7.09863 11.0431 10.4905 6.43754 8.17891 11.004 12.4085 9.13836 5.41321 10.9607 5.10635 10.7656 9.74265 7.57454 numMergedOcc 0
58 mol 227 unq 2 iso 0 dist 7.22101 9.34734 6.99063 7.55216 12.4689 9.51866 4.39704 7.09863 10.4905 10.0334 6.43754 8.17891 12.4085 12.8864 9.13836 5.41321 10.9607 10.7656 6.48027 9.74265 7.57454 numMergedOcc 0
59 mol 227 unq 2 iso 1 dist 7.22101 7.55216 12.4689 9.34734 6.99063 9.51866 4.39704 7.09863 10.0334 10.4905 6.43754 8.17891 12.8864 12.4085 9.13836 5.41321 10.9607 6.48027 10.7656 9.74265 7.57454 numMergedOcc 0
60 mol 227 unq 1 iso 0 dist 7.22101 8.65997 5.22356 7.56888 10.8658 9.70012 4.39704 7.09863 10.8157 11.0431 6.43754 8.17891 6.95902 11.004 9.13836 5.41321 10.9607 9.72615 5.10635 9.74265 7.57454 numMergedOcc 0
61 mol 227 unq 1 iso 1 dist 7.22101 7.56888 10.8658 8.65997 5.22356 9.70012 4.39704 7.09863 11.0431 10.8157 6.43754 8.17891 11.004 6.95902 9.13836 5.41321 10.9607 5.10635 9.72615 9.74265 7.57454 numMergedOcc 0
62 mol 227 unq 2 iso 0 dist 7.22101 8.65997 5.22356 7.55216 12.4689 12.9332 4.39704 7.09863 10.8157 10.0334 6.43754 8.17891 6.95902 12.8864 9.13836 5.41321 10.9607 9.72615 6.48027 9.74265 7.57454 numMergedOcc 0
63 mol 227 unq 2 iso 1 dist 7.22101 7.55216 12.4689 8.65997 5.22356 12.9332 4.39704 7.09863 10.0334 10.8157 6.43754 8.17891 12.8864 6.95902 9.13836 5.41321 10.9607 6.48027 9.72615 9.74265 7.57454 numMergedOcc 0
64 mol 227 unq 2 iso 0 dist 7.22101 7.56888 10.8658 7.55216 12.4689 4.48529 4.39704 7.09863 11.0431 10.0334 6.43754 8.17891 11.004 12.8864 9.13836 5.41321 10.9607 5.10635 6.48027 9.74265 7.57454 numMergedOcc 0
65 mol 227 unq 2 iso 1 dist 7.22101 7.55216 12.4689 7.56888 10.8658 4.48529 4.39704 7.09863 10.0334 11.0431 6.43754 8.17891 12.8864 11.004 9.13836 5.41321 10.9607 6.48027 5.10635 9.74265 7.57454 numMergedOcc 0
