2 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
4 <String Name="CommandLine">genconf -nbox 2 2 3 -rot</String>
5 <OutputFiles Name="Files">
7 <String Name="Contents"><![CDATA[
8 Test system for solvate/insert-molecules
10 1MeOH Me1 1 1.745 1.574 1.278 -0.2352 -0.7428 -0.3904
11 1MeOH O2 2 1.830 1.592 1.174 0.1746 -0.0454 0.0572
12 1MeOH H3 3 1.779 1.571 1.090 0.5475 -0.9358 0.0338
13 2SOL OW 4 1.698 1.407 0.645 -1.2387 0.8962 1.6553
14 2SOL HW1 5 1.659 1.331 0.696 -0.6962 -0.1507 1.4304
15 2SOL HW2 6 1.692 1.387 0.547 -2.2872 1.0137 1.0656
16 3MeOH Me1 7 1.585 1.592 4.252 0.8537 -0.1691 -0.0463
17 3MeOH O2 8 1.685 1.637 4.173 -0.0004 0.1383 0.1293
18 3MeOH H3 9 1.676 1.592 4.084 0.7621 0.3943 0.6637
19 4SOL OW 10 1.814 1.383 3.673 -1.4910 -1.6216 0.4741
20 4SOL HW1 11 1.793 1.301 3.726 -0.5070 -1.1559 0.9799
21 4SOL HW2 12 1.848 1.357 3.583 -1.2346 -2.3848 -0.4273
22 5MeOH Me1 13 1.762 1.718 7.225 0.2370 -0.8319 0.1066
23 5MeOH O2 14 1.849 1.637 7.161 0.1204 0.0852 0.1186
24 5MeOH H3 15 1.807 1.609 7.075 0.6829 -0.3736 0.7554
25 6SOL OW 16 1.692 1.322 6.706 -2.1305 0.6607 0.3189
26 6SOL HW1 17 1.607 1.312 6.759 -1.2802 0.0971 0.9514
27 6SOL HW2 18 1.685 1.264 6.624 -2.6759 -0.0653 -0.4788
28 7MeOH Me1 19 1.778 4.790 1.139 -0.7633 -0.1096 -0.4061
29 7MeOH O2 20 1.689 4.689 1.133 -0.0583 0.0804 0.1611
30 7MeOH H3 21 1.726 4.620 1.071 -0.9541 0.4031 0.3223
31 8SOL OW 22 1.730 4.276 0.734 1.6869 1.1401 -0.9653
32 8SOL HW1 23 1.757 4.353 0.677 0.5389 1.3424 -0.6790
33 8SOL HW2 24 1.722 4.194 0.677 1.8069 0.4843 -1.9735
34 9MeOH Me1 25 1.915 4.393 3.588 -0.0613 0.8412 0.2196
35 9MeOH O2 26 1.950 4.464 3.698 0.1668 0.0002 -0.0894
36 9MeOH H3 27 1.882 4.445 3.768 0.6563 0.7941 -0.3396
37 10SOL OW 28 1.589 4.531 4.141 -1.6140 -1.0182 -1.1982
38 10SOL HW1 29 1.522 4.538 4.067 -0.9032 -0.0582 -1.3169
39 10SOL HW2 30 1.544 4.550 4.228 -2.5524 -0.8151 -0.4639
40 11MeOH Me1 31 1.890 4.470 6.573 -0.8166 0.2929 0.0827
41 11MeOH O2 32 1.833 4.569 6.646 0.0582 0.1025 -0.1481
42 11MeOH H3 33 1.826 4.536 6.740 -0.5178 0.6434 -0.7033
43 12SOL OW 34 1.638 4.476 7.180 0.4363 -2.1961 -0.2531
44 12SOL HW1 35 1.611 4.389 7.139 -0.2236 -1.3607 -0.8074
45 12SOL HW2 36 1.604 4.482 7.273 -0.0878 -2.6112 0.7539
46 13MeOH Me1 37 4.510 1.735 0.740 0.4965 0.2520 0.6705
47 13MeOH O2 38 4.643 1.732 0.764 -0.0063 0.1606 -0.1000
48 13MeOH H3 39 4.666 1.637 0.789 0.3066 1.0179 0.2155
49 14SOL OW 40 4.889 1.276 1.016 -2.0450 -0.8883 0.3261
50 14SOL HW1 41 4.804 1.277 1.069 -1.4679 0.1226 0.6194
51 14SOL HW2 42 4.950 1.206 1.053 -1.7367 -1.8215 1.0296
52 15MeOH Me1 43 5.053 1.247 3.910 0.1022 0.8451 -0.1869
53 15MeOH O2 44 5.023 1.361 3.975 0.1661 -0.0369 0.0830
54 15MeOH H3 45 4.924 1.376 3.965 0.9227 0.5631 0.0906
55 16SOL OW 46 4.511 1.617 3.910 -0.5106 -1.5002 -1.6019
56 16SOL HW1 47 4.524 1.587 3.815 0.3484 -0.6863 -1.4003
57 16SOL HW2 48 4.428 1.673 3.915 -1.5361 -1.0046 -2.0063
58 17MeOH Me1 49 4.457 1.735 6.914 0.3121 -0.2458 0.7757
59 17MeOH O2 50 4.581 1.735 6.969 -0.0478 0.1792 0.0377
60 17MeOH H3 51 4.631 1.657 6.929 -0.0685 0.5690 0.9210
61 18SOL OW 52 4.934 1.284 6.911 -1.6638 -1.1382 -1.0069
62 18SOL HW1 53 4.849 1.233 6.921 -1.4843 -0.5900 0.0458
63 18SOL HW2 54 5.011 1.219 6.908 -1.1439 -2.2280 -1.0590
64 19MeOH Me1 55 5.010 4.619 1.150 -0.7942 -0.1897 0.3047
65 19MeOH O2 56 4.933 4.509 1.147 0.1057 -0.0432 0.1510
66 19MeOH H3 57 4.894 4.502 1.055 -0.2441 -0.2414 1.0290
67 20SOL OW 58 4.568 4.410 0.713 0.4804 2.0402 -0.8273
68 20SOL HW1 59 4.555 4.509 0.720 0.0534 1.5847 0.1980
69 20SOL HW2 60 4.503 4.373 0.646 -0.3570 2.0943 -1.6972
70 21MeOH Me1 61 4.604 4.548 4.269 0.7064 -0.5020 -0.0927
71 21MeOH O2 62 4.725 4.567 4.212 0.0359 0.0786 0.1684
72 21MeOH H3 63 4.713 4.559 4.113 0.7429 -0.1979 0.7652
73 22SOL OW 64 4.816 4.445 3.656 -2.0765 -0.8670 -0.1174
74 22SOL HW1 65 4.755 4.368 3.678 -1.0802 -1.0537 0.5256
75 22SOL HW2 66 4.849 4.435 3.563 -2.0165 -1.3549 -1.2216
76 23MeOH Me1 67 5.033 4.387 6.691 -0.0721 -0.4007 0.7706
77 23MeOH O2 68 4.934 4.319 6.751 0.0725 -0.1401 -0.1046
78 23MeOH H3 69 4.867 4.386 6.785 0.4032 -0.9760 0.2481
79 24SOL OW 70 4.542 4.583 7.080 1.1586 1.9203 -0.2175
80 24SOL HW1 71 4.622 4.637 7.108 1.3671 0.8073 0.1808
81 24SOL HW2 72 4.464 4.610 7.136 0.5573 2.5967 0.5836
82 6.02000 6.02000 9.03000