First atomset in SCAN330 file ../mddata/s0020/md015.r
-6.32567251 18.63477031 7.92492758
0.00010786 0.00028537 -0.00000129
-10.14414400 -0.52840577 -3.84765000
0.00007394 -0.00004805 -0.00049795
-3.81207098 20.61878329 -11.42307447
-0.00019430 -0.00025289 0.00018873
-5.33483818 18.73889982 17.06361932
-0.00007069 -0.00003024 0.00006187
19.66578348 -10.13705724 -2.52422857
-0.00009196 0.00041836 -0.00004816
-2.13319553 -7.87865408 6.12551811
-0.00008572 -0.00038534 0.00023900
11.24089347 16.72033754 28.02447839
-0.00015075 0.00009331 0.00012373
-7.73511147 -0.22270497 14.91835866
0.00025199 -0.00032479 0.00004993
-15.39228433 7.23483135 11.14768147
0.00025150 -0.00025598 0.00016173
7.80041290 -1.84336069 -7.42523488
-0.00010849 0.00033814 0.00014992
-0.68191227 -8.58640129 -9.98570320
0.00009945 0.00017827 0.00003228
-11.27858815 -3.22266334 8.76247251
0.00028159 -0.00007513 -0.00013122
-14.58372848 8.70870100 -28.74258487
-0.00043690 -0.00012361 0.00011069
-12.63519129 -12.08376973 -0.54384179
0.00022156 -0.00034850 0.00032894
-7.86508391 -10.06636882 6.43187987
-0.00016020 0.00017229 0.00011425
-17.47022451 13.51677923 -11.45209109
-0.00019923 -0.00008774 0.00029038
19.42050370 -14.42294893 0.74157172
0.00009688 0.00005454 0.00002014
11.82977908 4.45868377 -9.46894685
0.00010155 -0.00014031 0.00017008
10.38945473 -23.72489815 12.03178402
0.00004694 0.00020187 -0.00020728
-18.59869411 -16.63610156 -19.20827362
-0.00002914 0.00008462 0.00005697
25.19349325 19.60517635 -17.14767790
0.00025506 -0.00011284 0.00017722
21.80481595 5.89715740 -26.18556008
0.00016605 -0.00024065 -0.00012025
1.31221006 -14.98346142 7.57641644
-0.00036219 0.00021625 -0.00017308
14.23121193 15.14466873 15.78584614
-0.00001723 0.00015817 -0.00027669
11.09045567 -5.25710582 -5.30447820
-0.00013322 -0.00005024 0.00029590
-11.35559653 -4.64799207 -23.49868314
-0.00001612 0.00010317 -0.00008637
2.01654273 -20.27092335 0.49952701
-0.00013159 -0.00021283 0.00000956
-17.90440964 -5.15741527 3.47190491
0.00010301 -0.00002142 -0.00029361
14.58839425 -9.18714210 21.27612730
0.00045809 -0.00028433 -0.00013030
-13.72668122 0.56836203 5.59695769
-0.00005847 -0.00003283 0.00011309
5.70518886 0.93457381 43.99733432
-0.00003925 -0.00022548 0.00026758
3.31376718 9.31926397 12.38846438
-0.00017982 0.00000998 -0.00023229
-4.97270395 -0.84075701 5.01042688
0.00013082 0.00001132 -0.00011262
23.45579860 0.76749849 -19.19643347
-0.00023421 -0.00016929 0.00027130
3.84858427 -5.42489541 -10.06710201
0.00014854 0.00006946 0.00017089
-9.46437699 4.82441397 18.74110787
-0.00004695 -0.00015136 0.00036751
-7.43762542 -1.13923643 -23.03866910
0.00010799 0.00034990 -0.00022186
-4.91193161 -20.19843340 -29.76238761
0.00014400 -0.00030086 -0.00029908
-16.92081773 -11.65977827 2.40109006
0.00011453 0.00011816 -0.00017783
14.72006715 8.23825614 -11.51484819
0.00028421 0.00010363 -0.00000656
9.85347240 5.72906112 3.27824399
-0.00001571 0.00031482 0.00015039
-1.25928245 10.33144753 -5.31237646
0.00002792 0.00007310 0.00000174
3.45218917 -8.09389652 0.31136753
0.00010699 -0.00001031 -0.00001488
6.23953737 2.02788830 9.21771190
-0.00005899 0.00020887 -0.00012733
-8.81622203 3.31068720 5.66180690
0.00004961 -0.00024882 0.00016518
-21.82809711 5.52364905 -6.94378289
0.00022699 -0.00015253 -0.00019756
0.98093797 21.42902303 -12.23929307
0.00016667 0.00015285 -0.00005066
-3.24254994 -2.91982179 21.12808633
-0.00032696 -0.00017860 -0.00003963
11.37408978 33.65115327 -15.82751046
0.00008237 0.00013044 0.00025529
-16.86433542 -8.20089229 19.92203021
0.00001498 -0.00005068 -0.00010524
-5.83957574 -9.69458545 11.67605006
-0.00003573 0.00002638 -0.00022109
-9.27178347 6.77415072 24.03348898
-0.00035845 0.00011172 0.00024015
-5.88085824 -14.57908017 16.26344515
-0.00014354 -0.00016076 0.00009030
-1.34312669 -6.93300229 -23.57275318
0.00005611 -0.00004053 0.00000317
-19.62755626 11.27947430 -5.83916193
0.00017716 0.00019091 -0.00017604
-3.22515138 10.63914020 -18.27884761
-0.00001392 0.00003119 -0.00015234
7.59557828 -9.19219672 6.82606211
0.00013860 -0.00030950 -0.00034824
-1.76404558 4.09398237 -15.08033988
0.00005018 0.00012951 -0.00023073
17.59172854 7.24104447 -15.68700833
0.00006055 0.00018501 -0.00025062
-12.84170890 11.58076175 14.00230906
0.00007268 -0.00022769 -0.00007114
1.17833909 17.36717744 -6.02687661
-0.00001804 0.00028438 0.00009917
1.58532966 3.03707968 -11.41743295
-0.00024762 -0.00002740 0.00014294
8.06895858 -1.67451716 0.83099486
0.00015364 0.00005865 -0.00016302
9.26139627 4.26793665 -1.75611976
0.00004174 0.00041051 0.00006441
-5.00057846 19.45035962 9.06126330
0.00032380 -0.00034095 -0.00048728
-5.08670528 17.32579126 7.04481469
-0.00048571 0.00022634 -0.00063819
-10.40145170 1.35889849 -4.24170727
0.00029137 -0.00066021 0.00045510
-9.38544352 -0.24285434 -2.17680398
0.00061530 -0.00014730 -0.00029063
-1.95120282 21.17230753 -11.62345988
-0.00004529 -0.00045328 -0.00041819
-4.98153869 21.88666021 -10.85115482
-0.00014902 0.00009203 -0.00033660
-6.31884162 17.30239309 16.37067869
0.00031768 -0.00009398 0.00029083
-4.32000732 19.13742391 15.56132261
-0.00037564 0.00073193 -0.00013639
17.89340256 -9.56538380 -2.39171615
0.00066979 -0.00047545 -0.00003579
20.69503084 -8.96099362 -1.36949454
0.00035883 -0.00002028 -0.00001069
-1.59477724 -9.66643902 6.14065489
-0.00035158 0.00042035 -0.00059074
-0.69685417 -6.66326339 6.18578940
0.00035304 -0.00003554 -0.00018459
9.99950785 15.67553079 28.81845629
0.00010859 -0.00064000 0.00069060
12.94383571 16.01536300 28.63138150
-0.00015497 0.00027615 0.00083235
-8.64911456 -1.17596915 16.33250067
0.00043640 0.00037253 0.00032843
-9.14749318 0.93456770 14.35128175
-0.00023891 0.00075174 -0.00028382
-14.19166950 6.09362619 12.00274374
0.00031627 0.00116215 -0.00039336
-14.31634807 8.12483783 9.98164642
-0.00001710 -0.00044944 -0.00010531
6.54661873 -2.78702951 -8.28426290
-0.00018152 0.00026916 -0.00040466
8.84995040 -1.30261799 -8.89542158
-0.00043134 -0.00047846 0.00003321
-2.31267332 -9.33212821 -10.20065076
0.00016371 0.00032907 -0.00001303
-0.56305065 -7.09674421 -11.13717111
-0.00020189 0.00074176 -0.00048094
-11.85868489 -3.51991324 6.85500356
0.00174684 0.00014280 -0.00041311
-9.54229074 -3.81051375 9.04973144
-0.00119776 -0.00011445 -0.00010025
-16.38796704 9.13036486 -28.81918664
0.00008630 -0.00017213 -0.00070511
-13.96343656 9.84363415 -27.28630048
-0.00022664 -0.00022082 -0.00024781
-12.12782278 -13.85273344 0.01797785
-0.00141042 0.00057169 -0.00000281
-14.12307109 -11.53794691 0.42006976
0.00097696 -0.00040460 0.00053123
-7.44046202 -9.58108711 8.26146512
0.00038975 0.00062586 -0.00000923
-6.31100430 -10.96514664 5.76568231
0.00004759 -0.00000944 0.00088650
-18.60579032 12.12704332 -11.01748636
-0.00048771 -0.00063595 -0.00078117
-15.73943384 12.83144147 -11.07653455
0.00057620 -0.00149202 0.00124572
20.18197682 -15.98137166 0.04959265
0.00103452 0.00018318 0.00062036
19.24359437 -13.11766927 -0.66806473
-0.00074001 0.00097415 -0.00028117
11.47573088 2.74735977 -10.12711147
0.00037879 -0.00023862 -0.00135323
11.92778668 4.28024279 -7.63448316
0.00009792 0.00034869 -0.00015160
11.42587256 -24.92252615 10.86391114
0.00027600 -0.00038727 -0.00110094
8.84174143 -23.31594661 11.21420441
0.00026692 0.00073714 0.00008615
-16.91511763 -17.15620759 -18.81994069
-0.00061832 -0.00017321 -0.00054655
-19.42353870 -16.51830455 -17.58314164
0.00067668 -0.00070162 -0.00023863
25.45575038 20.39957522 -15.43480549
-0.00010114 0.00047812 -0.00031518
26.72283722 19.82315320 -18.18051279
-0.00058129 -0.00006266 0.00118069
22.17118093 7.63786980 -26.63031982
0.00025818 0.00049708 -0.00000160
23.30590134 5.31947581 -25.24369856
0.00006497 0.00039994 0.00015463
0.10195112 -13.68621286 6.86418109
-0.00109417 0.00012734 -0.00005655
0.18509447 -16.34429005 8.13796670
-0.00014336 0.00068572 0.00062569
13.23350005 16.52301085 16.52665523
-0.00013239 -0.00110510 0.00121818
12.85690782 14.10802789 15.19089807
0.00082826 0.00022504 -0.00056815
11.49578416 -4.06978901 -3.88552060
-0.00004424 0.00059496 -0.00063707
9.85390112 -4.14617025 -6.33723171
-0.00071746 0.00055570 0.00086835
-11.99368083 -5.32691217 -21.93555789
-0.00014894 0.00129570 -0.00022492
-10.59322607 -6.22445924 -24.15564624
0.00034681 0.00096501 0.00059269
3.00759307 -21.14982526 -0.83018881
0.00009950 -0.00062513 0.00007551
3.09620145 -18.99702616 1.33523995
-0.00004727 0.00051627 0.00024969
-17.05527217 -6.18212388 4.67398253
0.00003313 0.00009581 0.00049386
-16.75184705 -3.94944147 2.55886029
0.00048296 0.00014827 0.00052881
14.16239071 -9.38064038 19.45305243
0.00065436 -0.00057715 -0.00113934
13.59219298 -10.43559377 22.16055698
-0.00038423 -0.00023904 -0.00000096
-15.20685050 0.93318314 6.62819177
-0.00043203 -0.00001548 0.00000916
-14.35257509 0.08309796 3.93584939
0.00000998 0.00011331 0.00002972
7.10289766 2.19233525 43.93335250
-0.00032637 -0.00080091 0.00003965
5.88354480 -0.00192681 42.44106688
-0.00050419 -0.00061660 0.00025922
2.65110996 9.21904696 10.62942732
-0.00018018 0.00007448 -0.00033140
4.94087285 8.34483016 12.23773617
-0.00027181 0.00016535 0.00022574
-3.23679495 -0.49591629 4.76165192
0.00055033 -0.00047122 -0.00088421
-5.37183857 -2.37871138 5.98113067
0.00018301 0.00031239 -0.00020959
24.31551883 1.43535696 -20.71461422
-0.00025987 -0.00061134 0.00025337
24.30707091 -0.87818351 -18.90219999
0.00051457 -0.00007794 0.00075841
3.12078979 -5.28681484 -8.41338930
-0.00034302 0.00036071 0.00000861
4.87253002 -6.96167643 -10.24389254
-0.00007397 0.00009285 -0.00050517
-7.67367862 4.84064717 18.38740166
-0.00015463 0.00006017 0.00104440
-9.72254902 5.79665955 20.22155556
-0.00022758 0.00088589 0.00040710
-6.71229383 -0.76414720 -21.42400257
0.00003246 0.00019785 -0.00006115
-8.51642336 -2.62315332 -22.81124314
-0.00062712 -0.00039016 -0.00016510
-5.01251375 -21.77376168 -30.70321530
0.00007429 0.00000779 0.00048433
-3.25611395 -20.01665302 -29.07757067
-0.00054496 -0.00023905 -0.00001849
-18.37074226 -10.49654242 1.79698890
0.00033073 0.00009727 -0.00116834
-17.66917069 -13.34940886 2.68988590
0.00104868 -0.00012556 0.00002894
13.74438349 6.81841905 -10.66168834
-0.00072108 -0.00055155 -0.00033767
15.96651517 8.59528239 -10.14791172
0.00006365 -0.00049916 -0.00035973
10.07185692 4.03511870 3.83409545
-0.00110777 0.00035012 -0.00002015
11.35490130 6.66260464 3.84311875
-0.00007123 -0.00037413 -0.00028814
0.48974448 10.87304224 -5.18605973
-0.00001541 -0.00068897 -0.00017945
-2.28934357 11.56694714 -4.43365477
-0.00148803 0.00023365 0.00033676
3.72005284 -6.62434433 1.49800265
0.00023839 0.00114152 0.00010054
1.89179481 -7.76916719 -0.46947041
-0.00039593 0.00025275 -0.00013119
6.87621541 3.79204069 9.39182498
0.00061278 0.00001976 0.00108665
4.49303550 2.07638907 10.08445707
-0.00021976 -0.00007088 -0.00066438
-7.50794521 2.06818706 5.69020985
0.00041144 -0.00030919 0.00094647
-10.38952835 2.11241603 5.71397526
-0.00018700 0.00020398 -0.00008755
-23.53400082 6.03179827 -6.51554597
0.00114585 -0.00025935 0.00035416
-21.02447346 7.11309334 -7.43517333
-0.00047244 -0.00007377 0.00039561
1.70262089 22.91309927 -11.49671368
0.00045856 0.00039497 -0.00004620
2.14726058 19.97910440 -11.80238195
0.00054488 -0.00012751 -0.00046047
-4.17584027 -3.36690276 19.56972645
-0.00064022 -0.00078398 0.00001226
-4.63143337 -2.47343834 22.20327315
-0.00094497 -0.00029187 0.00037789
10.37240219 35.13535186 -16.36287532
-0.00075826 -0.00081008 -0.00099203
13.00570920 33.97885103 -16.67934354
-0.00016336 -0.00005681 -0.00060202
-17.63124034 -8.08814735 21.56618253
0.00035080 -0.00021615 -0.00060335
-15.77016473 -6.81027477 19.77281539
0.00043099 -0.00040871 0.00006233
-7.02651266 -10.75805283 12.49349664
-0.00043802 0.00002768 -0.00016768
-6.11255282 -8.18630586 12.65538738
-0.00035621 0.00071564 -0.00008272
-8.33319919 5.26479088 23.91311960
-0.00106507 -0.00093962 -0.00040269
-7.93111080 8.01227704 24.28072694
-0.00024425 0.00141823 0.00063435
-4.34439593 -13.68220759 16.15478610
-0.00054294 -0.00089465 0.00113994
-5.26965025 -16.23291520 16.32776711
-0.00070053 -0.00051450 0.00075795
-2.25422001 -5.46471036 -24.34290091
-0.00007482 0.00041094 0.00118600
-1.57383651 -6.79787249 -21.73460539
-0.00061384 -0.00113914 0.00014590
-19.88415811 12.05796243 -7.53025220
-0.00052972 0.00080218 0.00039906
-18.82699838 12.77203655 -4.91579292
0.00068157 -0.00025300 -0.00008006
-4.25567733 9.42934458 -17.33260080
0.00039613 -0.00016286 -0.00050544
-2.99564033 9.97075820 -20.05408783
-0.00056319 0.00030015 -0.00044551
6.88114082 -10.41893132 5.52496437
-0.00087762 -0.00001478 0.00061943
6.47647563 -9.75298426 8.33148415
0.00033080 0.00066693 0.00035784
-3.38689286 5.03712872 -15.28867835
0.00070322 -0.00058194 -0.00003633
-1.39613517 3.13171027 -16.48917195
-0.00103670 0.00034208 -0.00044218
16.57617593 6.02059267 -16.58117408
-0.00002674 0.00001161 0.00056913
16.52374175 7.71877262 -14.10811626
-0.00014732 -0.00009824 0.00059075
-13.21536738 10.52498046 15.46587625
0.00036658 -0.00043912 -0.00156665
-12.37890042 10.31855012 12.77315647
0.00004530 0.00081272 0.00028281
0.10749675 18.00946042 -4.68512406
0.00045213 -0.00015156 0.00022713
0.12178814 16.17419738 -7.04966770
-0.00068661 0.00074469 0.00064958
0.11483115 3.61172318 -12.45604888
0.00024553 -0.00128880 0.00062193
1.27822635 3.57486980 -9.69773530
-0.00031399 -0.00058986 -0.00039692
7.38623562 -0.39893728 -0.54562088
0.00066631 0.00067336 0.00081371
9.28058142 -2.52413477 -0.12703847
-0.00086880 0.00006562 -0.00006894
9.78322281 5.09013565 -0.17789123
-0.00016010 -0.00064381 0.00014162
9.28716333 5.77515904 -2.94508177
-0.00028087 0.00008855 -0.00091639