0 mol 19 unq 0 iso 0 dist 6.41045 13.3276 8.4674 7.64353 4.51865 5.80928 10.26 6.20943 5.14627 4.69858 numMergedOcc 0
1 mol 19 unq 0 iso 1 dist 6.41045 7.64353 4.51865 13.3276 8.4674 5.80928 10.26 6.20943 4.69858 5.14627 numMergedOcc 0
2 mol 43 unq 0 iso 0 dist 8.03754 14.0204 8.80331 13.1056 6.20293 8.13395 10.1053 9.83618 10.4442 9.49077 numMergedOcc 0
3 mol 43 unq 0 iso 1 dist 8.03754 13.1056 6.20293 14.0204 8.80331 8.13395 10.1053 9.83618 9.49077 10.4442 numMergedOcc 0
4 mol 59 unq 0 iso 0 dist 9.83775 13.0222 7.71095 5.82428 8.84665 12.5396 9.25208 8.24062 5.3525 11.0387 numMergedOcc 0
5 mol 59 unq 0 iso 1 dist 9.83775 5.82428 8.84665 13.0222 7.71095 12.5396 9.25208 8.24062 11.0387 5.3525 numMergedOcc 0
6 mol 59 unq 1 iso 0 dist 9.83775 13.0222 7.71095 10.1226 8.25513 8.19458 9.25208 8.24062 5.3525 9.15805 numMergedOcc 0
7 mol 59 unq 1 iso 1 dist 9.83775 10.1226 8.25513 13.0222 7.71095 8.19458 9.25208 8.24062 9.15805 5.3525 numMergedOcc 0
8 mol 59 unq 1 iso 0 dist 9.83775 5.82428 8.84665 10.1226 8.25513 6.40295 9.25208 8.24062 11.0387 9.15805 numMergedOcc 0
9 mol 59 unq 1 iso 1 dist 9.83775 10.1226 8.25513 5.82428 8.84665 6.40295 9.25208 8.24062 9.15805 11.0387 numMergedOcc 0
10 mol 61 unq 0 iso 0 dist 8.44473 11.2947 6.65721 4.78811 6.72123 6.86346 10.8911 8.76003 5.83489 7.39396 numMergedOcc 0
11 mol 61 unq 0 iso 1 dist 8.44473 4.78811 6.72123 11.2947 6.65721 6.86346 10.8911 8.76003 7.39396 5.83489 numMergedOcc 0
12 mol 75 unq 0 iso 0 dist 9.20448 14.2474 7.79912 12.103 8.56639 5.64643 8.88127 5.15851 10.0425 11.8774 numMergedOcc 0
13 mol 75 unq 0 iso 1 dist 9.20448 12.103 8.56639 14.2474 7.79912 5.64643 8.88127 5.15851 11.8774 10.0425 numMergedOcc 0
14 mol 75 unq 1 iso 0 dist 9.20448 14.2474 7.79912 5.76778 8.59017 10.4899 8.88127 5.15851 10.0425 10.0372 numMergedOcc 0
15 mol 75 unq 1 iso 1 dist 9.20448 5.76778 8.59017 14.2474 7.79912 10.4899 8.88127 5.15851 10.0372 10.0425 numMergedOcc 0
16 mol 75 unq 1 iso 0 dist 9.20448 12.103 8.56639 5.76778 8.59017 7.00674 8.88127 5.15851 11.8774 10.0372 numMergedOcc 0
17 mol 75 unq 1 iso 1 dist 9.20448 5.76778 8.59017 12.103 8.56639 7.00674 8.88127 5.15851 10.0372 11.8774 numMergedOcc 0
18 mol 75 unq 2 iso 0 dist 6.96759 13.8905 7.79912 12.899 8.56639 5.64643 6.78257 5.15851 10.0425 11.8774 numMergedOcc 0
19 mol 75 unq 2 iso 1 dist 6.96759 12.899 8.56639 13.8905 7.79912 5.64643 6.78257 5.15851 11.8774 10.0425 numMergedOcc 0
20 mol 75 unq 3 iso 0 dist 6.96759 13.8905 7.79912 8.41332 8.59017 10.4899 6.78257 5.15851 10.0425 10.0372 numMergedOcc 0
21 mol 75 unq 3 iso 1 dist 6.96759 8.41332 8.59017 13.8905 7.79912 10.4899 6.78257 5.15851 10.0372 10.0425 numMergedOcc 0
22 mol 75 unq 3 iso 0 dist 6.96759 12.899 8.56639 8.41332 8.59017 7.00674 6.78257 5.15851 11.8774 10.0372 numMergedOcc 0
23 mol 75 unq 3 iso 1 dist 6.96759 8.41332 8.59017 12.899 8.56639 7.00674 6.78257 5.15851 10.0372 11.8774 numMergedOcc 0
24 mol 75 unq 4 iso 0 dist 6.97318 11.2774 7.79912 11.0206 8.56639 5.64643 4.7798 5.15851 10.0425 11.8774 numMergedOcc 0
25 mol 75 unq 4 iso 1 dist 6.97318 11.0206 8.56639 11.2774 7.79912 5.64643 4.7798 5.15851 11.8774 10.0425 numMergedOcc 0
26 mol 75 unq 5 iso 0 dist 6.97318 11.2774 7.79912 6.56982 8.59017 10.4899 4.7798 5.15851 10.0425 10.0372 numMergedOcc 0
27 mol 75 unq 5 iso 1 dist 6.97318 6.56982 8.59017 11.2774 7.79912 10.4899 4.7798 5.15851 10.0372 10.0425 numMergedOcc 0
28 mol 75 unq 5 iso 0 dist 6.97318 11.0206 8.56639 6.56982 8.59017 7.00674 4.7798 5.15851 11.8774 10.0372 numMergedOcc 0
29 mol 75 unq 5 iso 1 dist 6.97318 6.56982 8.59017 11.0206 8.56639 7.00674 4.7798 5.15851 10.0372 11.8774 numMergedOcc 0
30 mol 92 unq 0 iso 0 dist 7.11695 14.4144 9.33898 9.54167 9.64443 13.1316 6.85223 8.36431 10.9701 12.4284 numMergedOcc 0
31 mol 92 unq 0 iso 1 dist 7.11695 9.54167 9.64443 14.4144 9.33898 13.1316 6.85223 8.36431 12.4284 10.9701 numMergedOcc 0
32 mol 100 unq 0 iso 0 dist 7.689 14.9329 9.60661 5.71475 7.17106 11.5403 4.71183 6.58204 10.9608 5.01145 numMergedOcc 0
33 mol 100 unq 0 iso 1 dist 7.689 5.71475 7.17106 14.9329 9.60661 11.5403 4.71183 6.58204 5.01145 10.9608 numMergedOcc 0
34 mol 100 unq 1 iso 0 dist 7.689 14.9329 9.60661 10.3954 9.35224 7.80879 4.71183 6.58204 10.9608 5.69137 numMergedOcc 0
35 mol 100 unq 1 iso 1 dist 7.689 10.3954 9.35224 14.9329 9.60661 7.80879 4.71183 6.58204 5.69137 10.9608 numMergedOcc 0
36 mol 100 unq 1 iso 0 dist 7.689 5.71475 7.17106 10.3954 9.35224 8.87654 4.71183 6.58204 5.01145 5.69137 numMergedOcc 0
37 mol 100 unq 1 iso 1 dist 7.689 10.3954 9.35224 5.71475 7.17106 8.87654 4.71183 6.58204 5.69137 5.01145 numMergedOcc 0
38 mol 100 unq 2 iso 0 dist 9.22737 12.9061 7.47343 6.60925 6.65086 8.8807 10.2716 7.75343 15.209 10.9608 numMergedOcc 0
39 mol 100 unq 2 iso 1 dist 9.22737 6.60925 6.65086 12.9061 7.47343 8.8807 10.2716 7.75343 10.9608 15.209 numMergedOcc 0
40 mol 100 unq 3 iso 0 dist 9.22737 12.9061 7.47343 4.95357 6.56369 12.6515 10.2716 7.75343 15.209 5.69137 numMergedOcc 0
41 mol 100 unq 3 iso 1 dist 9.22737 4.95357 6.56369 12.9061 7.47343 12.6515 10.2716 7.75343 5.69137 15.209 numMergedOcc 0
42 mol 100 unq 4 iso 0 dist 9.22737 12.9061 7.47343 5.05858 9.30209 13.887 10.2716 7.75343 15.209 9.21622 numMergedOcc 0
43 mol 100 unq 4 iso 1 dist 9.22737 5.05858 9.30209 12.9061 7.47343 13.887 10.2716 7.75343 9.21622 15.209 numMergedOcc 0
44 mol 100 unq 3 iso 0 dist 9.22737 6.60925 6.65086 4.95357 6.56369 7.80879 10.2716 7.75343 10.9608 5.69137 numMergedOcc 0
45 mol 100 unq 3 iso 1 dist 9.22737 4.95357 6.56369 6.60925 6.65086 7.80879 10.2716 7.75343 5.69137 10.9608 numMergedOcc 0
46 mol 100 unq 4 iso 0 dist 9.22737 6.60925 6.65086 5.05858 9.30209 5.38414 10.2716 7.75343 10.9608 9.21622 numMergedOcc 0
47 mol 100 unq 4 iso 1 dist 9.22737 5.05858 9.30209 6.60925 6.65086 5.38414 10.2716 7.75343 9.21622 10.9608 numMergedOcc 0
48 mol 100 unq 4 iso 0 dist 9.22737 4.95357 6.56369 5.05858 9.30209 6.39938 10.2716 7.75343 5.69137 9.21622 numMergedOcc 0
49 mol 100 unq 4 iso 1 dist 9.22737 5.05858 9.30209 4.95357 6.56369 6.39938 10.2716 7.75343 9.21622 5.69137 numMergedOcc 0
50 mol 115 unq 0 iso 0 dist 7.9258 10.9791 9.33865 4.75197 5.83991 7.69052 10.8105 7.76729 10.7942 10.9739 numMergedOcc 0
51 mol 115 unq 0 iso 1 dist 7.9258 4.75197 5.83991 10.9791 9.33865 7.69052 10.8105 7.76729 10.9739 10.7942 numMergedOcc 0
52 mol 133 unq 0 iso 0 dist 9.47554 5.34829 7.11802 9.67676 8.00618 8.18495 6.61857 7.92688 4.68409 12.2037 numMergedOcc 0
53 mol 133 unq 0 iso 1 dist 9.47554 9.67676 8.00618 5.34829 7.11802 8.18495 6.61857 7.92688 12.2037 4.68409 numMergedOcc 0
54 mol 134 unq 0 iso 0 dist 8.86784 5.15251 6.54501 6.65283 6.49416 5.00526 10.0815 8.6355 10.1448 5.41704 numMergedOcc 0
55 mol 134 unq 0 iso 1 dist 8.86784 6.65283 6.49416 5.15251 6.54501 5.00526 10.0815 8.6355 5.41704 10.1448 numMergedOcc 0
56 mol 134 unq 1 iso 0 dist 9.16358 10.0911 8.94367 9.66197 9.86662 6.81259 5.0903 8.79571 5.41704 6.17103 numMergedOcc 0
57 mol 134 unq 1 iso 1 dist 9.16358 9.66197 9.86662 10.0911 8.94367 6.81259 5.0903 8.79571 6.17103 5.41704 numMergedOcc 0
58 mol 134 unq 2 iso 0 dist 6.48328 10.0911 6.37586 9.66197 9.71307 6.81259 5.0903 5.42582 5.41704 6.17103 numMergedOcc 0
59 mol 134 unq 2 iso 1 dist 6.48328 9.66197 9.71307 10.0911 6.37586 6.81259 5.0903 5.42582 6.17103 5.41704 numMergedOcc 0
60 mol 152 unq 0 iso 0 dist 8.41774 13.1435 8.56324 13.793 6.70283 7.65448 10.8622 9.13561 5.99333 8.25411 numMergedOcc 0
61 mol 152 unq 0 iso 1 dist 8.41774 13.793 6.70283 13.1435 8.56324 7.65448 10.8622 9.13561 8.25411 5.99333 numMergedOcc 0
62 mol 152 unq 1 iso 0 dist 8.41774 13.1435 8.56324 11.2124 7.16148 10.6875 10.8622 9.13561 5.99333 7.89109 numMergedOcc 0
63 mol 152 unq 1 iso 1 dist 8.41774 11.2124 7.16148 13.1435 8.56324 10.6875 10.8622 9.13561 7.89109 5.99333 numMergedOcc 0
64 mol 152 unq 1 iso 0 dist 8.41774 13.793 6.70283 11.2124 7.16148 5.49936 10.8622 9.13561 8.25411 7.89109 numMergedOcc 0
65 mol 152 unq 1 iso 1 dist 8.41774 11.2124 7.16148 13.793 6.70283 5.49936 10.8622 9.13561 7.89109 8.25411 numMergedOcc 0
66 mol 178 unq 0 iso 0 dist 9.63185 14.4816 6.69288 10.2893 6.43573 5.34677 6.70227 8.96511 10.5783 5.96647 numMergedOcc 0
67 mol 178 unq 0 iso 1 dist 9.63185 10.2893 6.43573 14.4816 6.69288 5.34677 6.70227 8.96511 5.96647 10.5783 numMergedOcc 0
68 mol 178 unq 1 iso 0 dist 9.63185 14.4816 6.69288 9.7684 7.17202 11.7381 6.70227 8.96511 10.5783 12.075 numMergedOcc 0
69 mol 178 unq 1 iso 1 dist 9.63185 9.7684 7.17202 14.4816 6.69288 11.7381 6.70227 8.96511 12.075 10.5783 numMergedOcc 0
70 mol 178 unq 2 iso 0 dist 9.63185 14.4816 6.69288 5.37264 8.81551 14.0703 6.70227 8.96511 10.5783 9.92132 numMergedOcc 0
71 mol 178 unq 2 iso 1 dist 9.63185 5.37264 8.81551 14.4816 6.69288 14.0703 6.70227 8.96511 9.92132 10.5783 numMergedOcc 0
72 mol 178 unq 1 iso 0 dist 9.63185 10.2893 6.43573 9.7684 7.17202 9.89739 6.70227 8.96511 5.96647 12.075 numMergedOcc 0
73 mol 178 unq 1 iso 1 dist 9.63185 9.7684 7.17202 10.2893 6.43573 9.89739 6.70227 8.96511 12.075 5.96647 numMergedOcc 0
74 mol 178 unq 2 iso 0 dist 9.63185 10.2893 6.43573 5.37264 8.81551 10.5529 6.70227 8.96511 5.96647 9.92132 numMergedOcc 0
75 mol 178 unq 2 iso 1 dist 9.63185 5.37264 8.81551 10.2893 6.43573 10.5529 6.70227 8.96511 9.92132 5.96647 numMergedOcc 0
76 mol 178 unq 2 iso 0 dist 9.63185 9.7684 7.17202 5.37264 8.81551 5.18005 6.70227 8.96511 12.075 9.92132 numMergedOcc 0
77 mol 178 unq 2 iso 1 dist 9.63185 5.37264 8.81551 9.7684 7.17202 5.18005 6.70227 8.96511 9.92132 12.075 numMergedOcc 0
78 mol 204 unq 0 iso 0 dist 9.44947 10.5243 7.10633 10.2677 8.51516 10.8344 12.7783 5.90931 5.09262 12.9483 numMergedOcc 0
79 mol 204 unq 0 iso 1 dist 9.44947 10.2677 8.51516 10.5243 7.10633 10.8344 12.7783 5.90931 12.9483 5.09262 numMergedOcc 0
80 mol 205 unq 0 iso 0 dist 8.52924 7.17157 6.03031 11.993 7.26832 7.38516 15.3503 9.19704 8.66809 6.23291 numMergedOcc 0
81 mol 205 unq 0 iso 1 dist 8.52924 11.993 7.26832 7.17157 6.03031 7.38516 15.3503 9.19704 6.23291 8.66809 numMergedOcc 0
82 mol 205 unq 1 iso 0 dist 8.52924 7.17157 6.03031 9.67882 7.80463 8.18714 15.3503 9.19704 8.66809 13.231 numMergedOcc 0
83 mol 205 unq 1 iso 1 dist 8.52924 9.67882 7.80463 7.17157 6.03031 8.18714 15.3503 9.19704 13.231 8.66809 numMergedOcc 0
84 mol 205 unq 1 iso 0 dist 8.52924 11.993 7.26832 9.67882 7.80463 13.8543 15.3503 9.19704 6.23291 13.231 numMergedOcc 0
85 mol 205 unq 1 iso 1 dist 8.52924 9.67882 7.80463 11.993 7.26832 13.8543 15.3503 9.19704 13.231 6.23291 numMergedOcc 0
86 mol 214 unq 0 iso 0 dist 9.92165 10.1227 9.65138 6.83063 7.14453 9.10746 4.40728 6.97182 6.16485 5.33565 numMergedOcc 0
87 mol 214 unq 0 iso 1 dist 9.92165 6.83063 7.14453 10.1227 9.65138 9.10746 4.40728 6.97182 5.33565 6.16485 numMergedOcc 0
88 mol 214 unq 1 iso 0 dist 9.92165 10.1227 9.65138 6.83063 7.14453 9.10746 5.75872 6.1175 11.5712 5.06792 numMergedOcc 0
89 mol 214 unq 1 iso 1 dist 9.92165 6.83063 7.14453 10.1227 9.65138 9.10746 5.75872 6.1175 5.06792 11.5712 numMergedOcc 0
90 mol 214 unq 2 iso 0 dist 9.92165 10.1227 9.65138 12.7439 8.85478 4.40923 4.40728 6.97182 6.16485 8.47007 numMergedOcc 0
91 mol 214 unq 2 iso 1 dist 9.92165 12.7439 8.85478 10.1227 9.65138 4.40923 4.40728 6.97182 8.47007 6.16485 numMergedOcc 0
92 mol 214 unq 3 iso 0 dist 9.92165 10.1227 9.65138 12.7439 8.85478 4.40923 5.75872 6.1175 11.5712 12.8334 numMergedOcc 0
93 mol 214 unq 3 iso 1 dist 9.92165 12.7439 8.85478 10.1227 9.65138 4.40923 5.75872 6.1175 12.8334 11.5712 numMergedOcc 0
94 mol 214 unq 2 iso 0 dist 9.92165 6.83063 7.14453 12.7439 8.85478 11.3796 4.40728 6.97182 5.33565 8.47007 numMergedOcc 0
95 mol 214 unq 2 iso 1 dist 9.92165 12.7439 8.85478 6.83063 7.14453 11.3796 4.40728 6.97182 8.47007 5.33565 numMergedOcc 0
96 mol 214 unq 3 iso 0 dist 9.92165 6.83063 7.14453 12.7439 8.85478 11.3796 5.75872 6.1175 5.06792 12.8334 numMergedOcc 0
97 mol 214 unq 3 iso 1 dist 9.92165 12.7439 8.85478 6.83063 7.14453 11.3796 5.75872 6.1175 12.8334 5.06792 numMergedOcc 0
98 mol 220 unq 0 iso 0 dist 5.39218 13.3213 9.23153 11.4842 8.24498 10.5449 9.46015 6.84247 6.7067 6.05129 numMergedOcc 0
99 mol 220 unq 0 iso 1 dist 5.39218 11.4842 8.24498 13.3213 9.23153 10.5449 9.46015 6.84247 6.05129 6.7067 numMergedOcc 0
100 mol 220 unq 1 iso 0 dist 5.39218 13.3213 9.23153 11.4842 8.24498 10.5449 4.51612 6.99002 15.9568 11.1321 numMergedOcc 0
101 mol 220 unq 1 iso 1 dist 5.39218 11.4842 8.24498 13.3213 9.23153 10.5449 4.51612 6.99002 11.1321 15.9568 numMergedOcc 0
102 mol 227 unq 0 iso 0 dist 8.27093 10.9396 7.22101 10.9533 7.09863 4.39704 6.92493 8.17891 6.43754 9.13836 numMergedOcc 0
103 mol 227 unq 0 iso 1 dist 8.27093 10.9533 7.09863 10.9396 7.22101 4.39704 6.92493 8.17891 9.13836 6.43754 numMergedOcc 0
104 mol 234 unq 0 iso 0 dist 5.46736 4.82695 8.34494 4.93623 6.56247 6.29886 10.024 6.25105 10.3337 11.216 numMergedOcc 0
105 mol 234 unq 0 iso 1 dist 5.46736 4.93623 6.56247 4.82695 8.34494 6.29886 10.024 6.25105 11.216 10.3337 numMergedOcc 0
106 mol 234 unq 1 iso 0 dist 5.46736 4.82695 8.34494 11.7817 9.36357 12.1694 10.024 6.25105 10.3337 11.4315 numMergedOcc 0
107 mol 234 unq 1 iso 1 dist 5.46736 11.7817 9.36357 4.82695 8.34494 12.1694 10.024 6.25105 11.4315 10.3337 numMergedOcc 0
108 mol 234 unq 1 iso 0 dist 5.46736 4.93623 6.56247 11.7817 9.36357 7.82322 10.024 6.25105 11.216 11.4315 numMergedOcc 0
109 mol 234 unq 1 iso 1 dist 5.46736 11.7817 9.36357 4.93623 6.56247 7.82322 10.024 6.25105 11.4315 11.216 numMergedOcc 0
110 mol 236 unq 0 iso 0 dist 7.87233 15.6279 9.81562 13.7246 7.68742 5.79505 4.71339 5.34718 11.8759 11.3552 numMergedOcc 0
111 mol 236 unq 0 iso 1 dist 7.87233 13.7246 7.68742 15.6279 9.81562 5.79505 4.71339 5.34718 11.3552 11.8759 numMergedOcc 0
112 mol 236 unq 1 iso 0 dist 7.87233 15.6279 9.81562 10.5269 6.27581 9.90963 4.71339 5.34718 11.8759 6.04825 numMergedOcc 0
113 mol 236 unq 1 iso 1 dist 7.87233 10.5269 6.27581 15.6279 9.81562 9.90963 4.71339 5.34718 6.04825 11.8759 numMergedOcc 0
114 mol 236 unq 1 iso 0 dist 7.87233 13.7246 7.68742 10.5269 6.27581 11.3368 4.71339 5.34718 11.3552 6.04825 numMergedOcc 0
115 mol 236 unq 1 iso 1 dist 7.87233 10.5269 6.27581 13.7246 7.68742 11.3368 4.71339 5.34718 6.04825 11.3552 numMergedOcc 0
116 mol 249 unq 0 iso 0 dist 6.26142 5.59015 7.57994 4.77325 6.18582 5.01979 10.0505 8.83735 5.23473 7.38675 numMergedOcc 0
117 mol 249 unq 0 iso 1 dist 6.26142 4.77325 6.18582 5.59015 7.57994 5.01979 10.0505 8.83735 7.38675 5.23473 numMergedOcc 0
118 mol 282 unq 0 iso 0 dist 7.71088 5.86383 8.04483 11.2986 8.76532 10.0156 6.7858 8.8673 10.1236 8.14825 numMergedOcc 0
119 mol 282 unq 0 iso 1 dist 7.71088 11.2986 8.76532 5.86383 8.04483 10.0156 6.7858 8.8673 8.14825 10.1236 numMergedOcc 0
120 mol 282 unq 1 iso 0 dist 7.71088 5.86383 8.04483 7.46064 6.33524 5.39891 6.7858 8.8673 10.1236 7.36881 numMergedOcc 0
121 mol 282 unq 1 iso 1 dist 7.71088 7.46064 6.33524 5.86383 8.04483 5.39891 6.7858 8.8673 7.36881 10.1236 numMergedOcc 0
122 mol 282 unq 1 iso 0 dist 7.71088 11.2986 8.76532 7.46064 6.33524 4.66602 6.7858 8.8673 8.14825 7.36881 numMergedOcc 0
123 mol 282 unq 1 iso 1 dist 7.71088 7.46064 6.33524 11.2986 8.76532 4.66602 6.7858 8.8673 7.36881 8.14825 numMergedOcc 0
