First atomset in SCAN330 file ../mddata/s0014/md028.r
-5.65062834 -6.44169303 -12.52215832
-0.00046788 0.00038253 -0.00031225
-3.22367395 -18.91829481 9.51927255
0.00006225 0.00007219 0.00033733
-21.69344074 9.00952061 -0.14543732
0.00020980 0.00024621 -0.00001412
-13.47164088 8.67323777 27.30740549
0.00030005 -0.00024043 -0.00022685
2.87342018 -21.81892462 -0.93072502
0.00006906 -0.00036473 -0.00017482
14.46704232 -13.09100708 -11.72326707
0.00009760 0.00022079 -0.00015217
23.20521990 -18.64056058 2.79756344
-0.00003060 -0.00019487 -0.00010877
-42.01548342 17.92188186 9.58284796
0.00011848 -0.00045955 -0.00004162
19.55513862 -22.34693554 4.31158489
-0.00027611 -0.00006607 -0.00017226
-18.17096295 0.53508653 16.49582217
0.00029546 -0.00013543 -0.00007240
-4.21434742 10.25330678 14.32147176
-0.00021967 -0.00000378 -0.00004407
7.09426457 -1.00294127 -11.79309443
-0.00001489 -0.00001649 -0.00001714
-0.97507557 -11.37326923 -12.32626405
0.00009931 -0.00001569 0.00001668
5.53569837 3.19422763 3.00732452
0.00008836 -0.00033682 0.00003420
2.71457641 8.87147568 18.45659672
-0.00003395 -0.00004449 0.00013061
2.38508057 14.14773884 -22.80786511
-0.00012476 -0.00008204 0.00024560
21.83118530 -20.64860212 -3.26150901
-0.00025488 -0.00001413 -0.00012043
18.05546939 -0.99005207 -26.94811771
-0.00009614 0.00017272 0.00022365
-18.91262055 8.00876061 27.61148081
-0.00013612 0.00007180 -0.00006028
-7.29268885 1.05701568 -15.19945396
-0.00002039 -0.00009920 0.00023561
-0.88409436 22.52686955 -15.14404082
-0.00021912 -0.00009041 0.00012872
4.85048549 -4.86269119 -19.44487674
-0.00043262 -0.00007071 0.00002652
14.60524194 5.91876301 2.06850799
-0.00000498 -0.00017284 0.00003593
-0.21105884 -5.77842749 -25.17653973
-0.00032879 -0.00024761 -0.00012262
1.55607250 -10.53713088 15.82718946
-0.00011315 0.00024665 0.00011369
6.79943431 12.56109425 10.87944363
0.00030015 0.00004833 -0.00028979
-1.95365892 0.64967719 13.99571942
0.00013991 -0.00022299 0.00027142
18.97472471 5.58329041 -7.53919447
-0.00031427 0.00000932 0.00006893
20.00818897 20.57409778 0.99444070
-0.00011629 0.00029648 -0.00000182
-7.14233374 -6.57682323 1.28950944
0.00003255 0.00002761 -0.00026692
-5.57680339 -34.83086191 3.76885105
-0.00026709 -0.00000673 -0.00028292
-13.36189928 -27.02970456 22.02068217
-0.00009027 0.00004746 0.00016242
-13.93573966 -22.18036099 -3.50599123
0.00023369 -0.00010476 -0.00009831
-3.85493013 13.16976356 18.67536142
-0.00005536 0.00025234 0.00015107
9.51500214 -12.77013741 -0.92368624
0.00007931 -0.00010647 0.00003031
-7.77722524 -1.07061475 -9.03647809
0.00009822 0.00022966 0.00006012
-18.87720335 4.82746721 -12.38074921
0.00028653 0.00013118 0.00009083
-12.93596264 -15.53902977 -5.28730373
-0.00012778 0.00011541 -0.00019719
-11.57638656 11.86948258 7.65536460
-0.00015450 0.00008530 -0.00019526
-10.10388801 -6.38645473 18.50853116
-0.00005201 0.00012771 0.00005148
14.53191512 2.22645289 17.91654574
-0.00001974 -0.00014201 0.00013311
15.86555239 -15.94141420 19.82254602
-0.00002527 0.00020608 0.00040602
13.06366815 16.36741357 5.29417635
0.00035634 -0.00034100 0.00003109
2.81735252 20.21326041 -4.98052743
0.00021313 0.00008009 0.00032845
-1.06529818 -28.16428608 -8.32456536
0.00008238 0.00031648 -0.00009750
3.99544477 0.93379276 7.52286937
0.00000227 -0.00033133 0.00003296
-8.34961488 5.16905000 -10.84552514
0.00016904 0.00002906 -0.00008608
-13.86282715 -7.23376378 -9.76836477
0.00003939 0.00012928 -0.00009952
2.70120430 9.29262467 9.09547221
0.00012514 0.00015700 -0.00025923
20.64917158 -8.80346121 7.52768921
0.00004222 0.00012245 0.00019716
-21.76612958 27.62327697 -7.83541654
0.00015104 0.00000034 -0.00000939
12.69698617 -5.88564743 9.77178714
-0.00038143 -0.00026674 -0.00033074
-8.41686926 12.50320776 -2.03761017
-0.00039843 -0.00019609 -0.00026222
11.09745538 21.67076116 -20.37341389
-0.00000724 -0.00068771 -0.00025048
10.40931770 3.21661961 1.02863640
0.00028104 0.00008055 -0.00025211
0.05250697 -29.20267138 10.62797093
-0.00004453 -0.00002504 0.00030608
-13.43601781 27.19213663 13.48905638
-0.00012118 0.00004883 0.00009463
6.97587506 -7.95530241 -1.25461554
0.00003887 0.00010116 0.00028134
-13.27225249 11.47152341 -8.84487161
-0.00008486 0.00024840 0.00030917
20.24698121 9.75455125 22.57249556
0.00017759 0.00009924 -0.00016080
-17.87861347 15.93682124 17.06517409
-0.00017657 -0.00011644 0.00001544
18.02137403 -5.30153388 -6.49832440
-0.00000742 -0.00012545 0.00005108
-11.20397546 -1.07641235 -13.19703616
0.00024040 0.00009071 -0.00024732
-4.43026036 -16.37462132 -18.38609450
0.00024240 0.00030213 0.00019532
-5.09048016 -6.81877304 -10.86363233
0.00028485 -0.00107121 0.00092272
-4.50288893 -7.31616200 -13.57048692
0.00034667 0.00020007 0.00014730
-4.59525226 -19.08189048 10.64379524
-0.00013749 0.00053254 -0.00022243
-2.18502394 -20.46709613 9.62268287
0.00039975 -0.00029983 0.00063808
-20.74502540 8.76727282 1.49690781
-0.00003877 0.00001270 0.00060286
-20.87632104 8.71530651 -1.77820923
0.00037004 0.00050382 0.00029941
-12.22556888 7.47856989 26.65428079
-0.00044585 -0.00034516 0.00020504
-12.57697832 9.60805014 28.66667511
-0.00046055 0.00052204 -0.00000105
1.34310955 -21.79533036 -1.85614207
0.00046834 0.00094313 0.00091425
3.67533452 -23.43116212 -1.02595670
-0.00036985 -0.00002482 0.00050990
16.11694415 -12.84127910 -11.04647822
0.00043587 0.00005836 -0.00076062
14.06671034 -12.26728169 -13.30828830
-0.00006623 -0.00042044 0.00044445
21.84913659 -17.30159376 2.80672408
-0.00036688 0.00039807 -0.00071349
23.69323662 -19.09637424 1.06117601
0.00047107 -0.00044172 0.00003556
-41.96443365 18.60108223 7.91264116
-0.00007761 -0.00003677 0.00063453
-41.13984862 19.28752204 10.52515413
0.00013604 0.00023616 0.00082898
19.67675487 -23.82079017 3.15703025
-0.00009831 -0.00014614 0.00068953
20.59699578 -21.05518965 3.59613382
-0.00018912 0.00143203 0.00016638
-17.41119332 0.34053340 14.73423121
0.00118414 0.00029464 0.00112322
-19.40899315 2.00961846 16.21853411
0.00034105 -0.00021490 0.00043181
-2.73699348 10.46113576 13.19057012
0.00109739 0.00034287 0.00031988
-3.99087805 11.53321178 15.73491847
0.00076095 -0.00013064 -0.00083452
6.28288289 0.04860461 -13.17033187
-0.00066345 -0.00030044 -0.00033967
8.90012653 -1.32376466 -12.45823458
-0.00020801 0.00028048 -0.00096491
-1.53548115 -10.22449628 -13.55922939
-0.00108411 0.00106732 0.00049137
0.33584643 -12.35168020 -13.22309483
-0.00116439 -0.00118238 -0.00028268
4.41345236 2.99612684 1.53047589
0.00001325 -0.00020088 -0.00068526
7.21594171 3.35431832 2.14951498
-0.00064056 -0.00086441 -0.00015668
1.80295628 7.41436753 17.75860349
-0.00024939 -0.00080346 -0.00033348
2.28764267 10.25162178 17.44663743
0.00010048 -0.00008568 0.00009032
4.14190236 14.12919341 -23.18330475
-0.00068556 -0.00032484 0.00024591
1.86859418 12.27945604 -23.06250212
0.00005512 0.00015089 0.00044867
20.50365347 -21.84535688 -2.96433094
0.00003271 0.00011248 -0.00049236
21.51456558 -19.80759134 -4.88053311
-0.00004057 0.00039502 -0.00026539
18.24006748 -2.63272631 -27.63735488
0.00030705 -0.00024109 -0.00045810
18.15971458 -1.53895699 -25.09417997
0.00117971 -0.00038139 -0.00086498
-18.95831479 6.21270033 27.13135093
-0.00004913 -0.00055837 0.00098351
-17.13093462 8.18340896 27.86159591
0.00014550 -0.00076259 0.00029789
-7.69050894 2.47986360 -14.09911695
0.00018955 0.00074318 0.00063348
-6.27353547 1.48727667 -16.69206478
0.00028453 -0.00039672 -0.00044431
-1.83567954 23.25128386 -16.56854909
0.00038613 0.00006213 -0.00032058
0.81967393 23.13159195 -15.54180212
0.00017871 0.00052472 0.00084468
3.79380407 -6.24981018 -19.87374612
0.00115605 -0.00051869 -0.00000190
4.03128044 -3.31045849 -20.19388772
-0.00013892 0.00003611 0.00021231
15.17493809 6.09354275 0.33150167
-0.00053633 0.00013834 -0.00044908
15.76693429 6.64397263 3.33147566
-0.00108582 0.00003525 -0.00057662
0.69870851 -4.76920962 -26.33785247
-0.00064252 -0.00001834 -0.00068884
0.66604159 -7.17675426 -24.32437701
0.00128086 0.00064312 -0.00046592
0.07928622 -10.36354127 16.90153116
0.00008576 -0.00063555 -0.00039034
0.79623402 -10.58689609 14.10166151
0.00043168 0.00004448 0.00042440
8.11293126 12.22599560 12.23073333
-0.00099489 0.00064416 0.00062187
6.58774154 14.39619728 10.94171744
0.00021011 -0.00038903 0.00027243
-1.32373683 0.40980307 12.21086603
0.00090457 0.00009032 0.00015199
-1.54599514 -1.02000464 14.69730678
0.00018281 -0.00039508 0.00069074
18.17381745 5.83768084 -5.83451444
-0.00087858 0.00019052 -0.00109140
19.48894669 7.26398659 -7.93179287
-0.00010975 0.00080173 -0.00047909
18.94317368 19.21087185 1.60132035
0.00148909 -0.00143937 0.00114192
21.45775782 19.65709232 -0.01470033
-0.00022216 0.00014354 -0.00048386
-8.52291452 -6.64039556 2.43316199
-0.00002808 -0.00026430 0.00109559
-7.85716283 -7.02834947 -0.35820529
-0.00035866 0.00029659 0.00084244
-6.52978606 -33.39667505 3.03528552
-0.00027627 -0.00012524 -0.00037414
-4.84943749 -35.73626281 2.26303110
-0.00014770 0.00116110 0.00005398
-12.03718989 -27.75154506 20.98673775
-0.00005610 -0.00107357 -0.00072984
-13.75864397 -25.51217986 21.20495343
-0.00002887 0.00048110 0.00003407
-15.48976733 -21.92161074 -4.49271931
0.00018635 0.00078353 -0.00018054
-13.90980744 -21.02472058 -2.02158698
-0.00041626 -0.00033055 -0.00033075
-3.51211564 11.97288487 20.14618366
-0.00039377 -0.00055528 0.00000118
-4.04473570 14.91771274 19.38379656
-0.00051154 0.00041242 -0.00035020
10.05312181 -12.88978680 0.76178700
0.00076195 -0.00046048 -0.00014322
8.62377647 -11.08102450 -1.01594237
-0.00045909 0.00057070 0.00046468
-8.27311526 0.17708627 -7.62839342
-0.00022130 0.00068767 0.00091302
-6.26859506 -0.13942433 -9.65839173
-0.00057109 0.00065399 0.00045702
-17.08193750 4.88421596 -11.75568956
0.00013684 0.00019478 -0.00005479
-19.28745738 6.48403778 -13.27293845
-0.00008526 0.00023073 -0.00006138
-14.06380267 -15.06228474 -3.75968713
-0.00029549 0.00066807 -0.00007206
-13.33554740 -17.13666220 -6.05258622
0.00051763 -0.00024854 -0.00034237
-11.22808972 13.37264880 6.70983006
0.00042826 0.00046148 -0.00058231
-13.14132854 12.24112348 8.50708968
-0.00044031 -0.00093189 -0.00086439
-8.35945561 -6.36444122 17.83767057
0.00022688 -0.00018686 0.00001337
-11.06730476 -6.68007891 17.00888291
0.00099583 0.00005724 -0.00009538
12.80391326 1.64502928 18.38099299
0.00050271 0.00059468 0.00011212
15.73024049 0.99388212 18.89170022
-0.00056667 -0.00038174 0.00018361
14.58447786 -16.62528281 18.87479068
0.00008508 -0.00026573 -0.00017065
15.33958876 -14.32616983 20.48004352
0.00021246 0.00048954 0.00040026
13.22928019 17.40344379 6.82517240
-0.00027758 0.00032162 0.00006411
11.73654188 16.87536538 4.30836112
-0.00008069 -0.00009306 0.00144273
3.71277087 21.80848584 -5.51351791
0.00049446 0.00050586 -0.00044313
4.11291062 19.00023842 -5.43286230
0.00006701 0.00043705 0.00090077
0.26605359 -28.10047742 -6.96942315
0.00070261 0.00059594 -0.00057315
-0.57364122 -28.56904929 -10.17518181
-0.00002962 0.00009330 0.00018095
4.60834856 1.91460270 6.06154719
0.00052032 0.00058778 -0.00039390
3.74678074 2.29213993 8.93785545
-0.00020722 -0.00121827 0.00010846
-8.51872333 6.98599441 -11.36062206
-0.00012518 -0.00022715 -0.00121089
-6.85312909 5.24482717 -9.73853387
-0.00015337 0.00044149 0.00093926
-13.15110665 -8.79086886 -9.24161783
-0.00091371 0.00042532 -0.00064647
-13.04172963 -6.69838294 -11.28451800
0.00104298 -0.00002854 -0.00009484
2.83682946 9.16965928 7.22213934
0.00016104 -0.00033618 0.00009961
4.08331281 10.38672690 9.78662966
-0.00033742 -0.00031531 0.00011501
20.01147114 -9.58156283 6.00990427
-0.00077290 -0.00026280 0.00008807
22.09372106 -7.75767838 7.09246022
0.00015666 0.00061894 -0.00092469
-23.31789987 26.82100784 -8.55023888
-0.00028455 0.00086902 0.00017777
-21.06857250 28.16872904 -9.53399759
0.00095263 -0.00067324 -0.00020550
12.26372573 -4.06665014 9.57486543
-0.00021925 0.00000300 0.00038980
14.54178202 -5.91935555 10.16870082
0.00101305 0.00018538 0.00019137
-8.16402179 13.47777701 -3.50796923
0.00021871 0.00069268 -0.00027688
-10.25704828 12.40194330 -2.16686167
-0.00015047 -0.00056308 -0.00046055
10.95921665 20.72897701 -22.03852799
0.00013687 0.00012736 0.00035213
12.77305095 21.66882270 -19.92542338
-0.00036902 0.00168564 -0.00045932
10.76815253 1.48774380 1.83322452
0.00098746 -0.00077703 -0.00100832
11.91877402 4.21558237 1.38330214
0.00009639 0.00098264 -0.00065905
1.95309264 -29.00692128 10.41524640
0.00013254 -0.00122078 0.00039596
-0.46123138 -27.85187920 9.43492620
0.00018546 0.00040842 -0.00042201
-11.72343953 28.05849380 13.15557399
0.00010082 0.00056487 -0.00100425
-13.07227275 25.55444592 12.98818015
0.00039308 0.00028926 -0.00027253
7.95318072 -6.46004649 -0.78684248
-0.00038296 0.00021162 0.00058967
6.50337358 -7.74242756 -2.99428928
0.00043233 -0.00002912 -0.00076116
-11.57180078 11.37042940 -9.39419844
-0.00058715 0.00091560 -0.00041277
-13.46139375 9.98754570 -7.67444075
0.00035577 -0.00070771 -0.00020157
19.41749559 8.29299734 21.80386416
-0.00005390 -0.00012329 0.00061337
22.05611434 9.13895427 22.76921113
-0.00023010 -0.00018149 -0.00093378
-19.11921314 14.66708769 16.42716657
-0.00066886 -0.00054004 0.00033861
-16.33505397 15.92566488 15.92943672
0.00010004 -0.00080774 -0.00011847
19.81060661 -5.00634460 -7.04899372
-0.00007591 0.00026321 0.00109227
16.99554338 -3.88777346 -7.14370005
-0.00032628 0.00021772 0.00022409
-9.94328104 -1.30796557 -11.79102262
0.00005556 0.00030137 0.00036102
-10.35630211 0.04292472 -14.40242652
0.00027992 -0.00024305 -0.00002116
-4.83684920 -14.68789047 -17.70401054
0.00006748 -0.00051620 0.00111790
-4.07929422 -17.35062867 -16.83143223
-0.00052976 -0.00051991 -0.00036511