Datasets:

ArXiv:
MD / 1tq4_ligand_native_319 /MCpath48.xyz
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S 48.9986 50.5305 76.5741
S 49.0328 50.4439 76.6934
S 49.0116 50.4055 76.7258
S 48.9635 50.3021 76.6878
S 48.8254 50.3905 76.6517
S 48.7665 50.4933 76.5213
S 48.7413 50.5418 76.4725
S 48.8181 50.5804 76.4627
S 48.8491 50.6473 76.4939
S 48.7707 50.5431 76.5527
S 48.7391 50.4787 76.6710
S 48.8506 50.4695 76.7247
S 48.8355 50.3614 76.6742
S 48.7531 50.4086 76.5979
S 48.7551 50.4762 76.5065
S 48.7354 50.4767 76.4696
S 48.6640 50.5003 76.5502
S 48.5490 50.4700 76.7558
S 48.5141 50.4484 76.8169
S 48.4976 50.4917 76.9731
S 48.5743 50.4569 77.0206
S 48.7114 50.4079 77.0477
S 48.8725 50.3393 77.1321
S 49.0303 50.4045 77.2573
S 49.1617 50.5481 77.4030
S 49.3047 50.4702 77.3913
S 49.3278 50.4910 77.3866
S 49.4924 50.4846 77.3713
S 49.5524 50.4681 77.4181
S 49.7102 50.4589 77.5566
S 49.8427 50.3771 77.6918
S 49.9239 50.3522 77.7930
S 49.8538 50.3021 77.8833
S 49.6809 50.3434 77.8686
S 49.3902 50.4425 77.8431
S 49.2344 50.4681 77.8225
S 49.0812 50.4656 77.7019
S 48.9457 50.4571 77.6434
S 48.7121 50.3276 77.5620
S 48.5635 50.2963 77.4011
S 48.4766 50.2981 77.3818
S 48.3401 50.3624 77.4388
S 48.2476 50.4164 77.4775
S 48.1829 50.4097 77.6216
S 48.2797 50.3729 77.6967
S 48.3895 50.3161 77.7492
S 48.4575 50.2852 77.8014
S 48.5225 50.2742 77.8236
S 48.5818 50.3131 77.9560
S 48.5993 50.2603 78.1653
S 48.5901 50.1476 78.2991
S 48.6055 50.1295 78.3960
S 48.5629 50.1937 78.5806
S 48.5726 50.2519 78.8163