First atomset in SCAN330 file ../mddata/s0008/md086.r
19.42944498 22.68571364 5.92129053
-0.00034050 -0.00008214 0.00001497
16.04192145 1.50027137 -32.68094350
0.00003702 0.00040268 -0.00014245
-0.72953260 -14.41625967 19.66768121
0.00016139 -0.00011320 -0.00002145
13.12696056 14.61226575 8.14389483
0.00002941 0.00015462 0.00025343
21.72765534 5.03258630 22.39798749
0.00022255 0.00002922 0.00003839
0.89865277 19.35875725 -4.33691245
0.00040381 -0.00029706 0.00016800
-16.35411455 -7.28558190 -0.73780552
-0.00006922 -0.00047333 -0.00002633
-0.84944400 -16.88166822 -8.50127431
0.00024688 0.00018362 -0.00008398
24.87749957 1.62779068 -16.44448341
0.00017965 -0.00022070 -0.00025615
-9.50112725 8.22337795 -20.49704219
-0.00025347 -0.00026620 -0.00005329
-3.08392333 3.65687099 -17.05415332
-0.00023739 -0.00004103 0.00010626
6.02771932 3.58256195 1.30752261
0.00005350 -0.00004344 -0.00001947
19.19378488 -18.38470390 -12.13614802
0.00003748 0.00011024 0.00014963
-14.73014817 -25.21064489 12.15926552
-0.00001054 -0.00013110 0.00021221
11.53639640 24.20544798 15.68862007
0.00017650 -0.00028370 0.00002851
-2.21621163 -4.49684821 -14.29612648
-0.00003616 0.00004872 -0.00050609
5.83605971 5.05588032 30.09759769
-0.00005253 -0.00050205 -0.00005168
10.68191800 14.43829598 -32.15924991
0.00001128 0.00010800 0.00023979
-21.78695546 12.39447726 3.50294542
0.00031297 0.00020521 0.00041605
-9.59184000 3.08147232 2.92165680
-0.00004942 -0.00014935 -0.00043191
0.02838763 -5.10269844 0.71589116
-0.00026742 -0.00003847 -0.00001207
11.62448454 9.61649421 7.74517523
0.00007611 -0.00012295 -0.00041840
-17.79791768 -21.79744598 -12.77714710
0.00025921 0.00010552 -0.00033902
-3.64648978 -1.99995104 -6.62398002
-0.00007903 0.00040800 -0.00013997
31.40556527 7.28296330 21.84281551
-0.00035049 -0.00016069 0.00026595
-22.84822487 1.86848225 16.07901928
0.00008567 -0.00008312 -0.00005507
3.01763744 -2.93358446 4.79765018
0.00005690 0.00023139 0.00006006
-16.05701633 16.36046173 -12.83983871
-0.00028907 0.00035515 -0.00000459
2.16409296 -9.22391486 12.09026634
0.00001302 -0.00006709 0.00004801
-17.71276648 2.24272092 18.84694705
0.00009958 -0.00012259 -0.00035303
-2.89259684 -11.32236474 -32.32001806
-0.00019930 0.00015698 -0.00003171
17.88263633 -12.24380349 2.63511779
0.00007928 -0.00011197 0.00003678
4.45699643 8.90494029 18.27402799
0.00008054 -0.00003721 -0.00003883
-14.83270268 -7.58615522 5.73539486
0.00001467 0.00011017 -0.00001353
2.48765240 -3.96546523 -13.25836130
0.00004541 0.00031831 -0.00021899
-11.38607887 13.79798967 21.84462444
-0.00041058 -0.00015995 0.00007950
-9.06968457 1.38592450 7.42504002
0.00009332 -0.00030598 -0.00005256
-6.80631133 -6.38407152 -1.12170182
0.00021312 0.00003741 -0.00003488
21.28375098 -9.86886517 -0.53656662
0.00034381 -0.00005461 -0.00002049
12.78372231 30.27884983 20.28422649
-0.00030276 0.00022507 0.00011133
31.08574764 -3.42018620 2.98628649
0.00016989 -0.00001492 0.00010902
33.50422780 0.45052027 24.52425595
-0.00014568 -0.00000530 -0.00024688
-7.08295462 -4.65828497 3.77945421
-0.00038281 -0.00023431 0.00013291
-1.57559722 31.62867179 3.14620468
0.00007001 0.00004544 -0.00012104
3.77349940 -14.00253884 12.13938295
0.00035502 -0.00013885 -0.00006660
-0.69433824 14.07776740 -15.41961843
-0.00018594 -0.00000485 0.00007299
38.95059772 -25.20625429 -2.88353045
0.00014825 -0.00003840 -0.00002696
6.19860513 4.95079922 14.56026431
0.00015452 -0.00036945 0.00005395
7.53038297 17.82931491 -5.64750242
-0.00035074 -0.00007468 -0.00001974
34.52927987 5.54657783 -8.57988700
0.00031112 0.00030683 0.00000744
-9.55518089 11.28489028 -5.61585743
0.00012465 -0.00014510 -0.00002456
-1.85958857 -24.21773287 0.33292272
-0.00021349 0.00005354 -0.00023199
6.25043509 10.33732355 7.44065522
-0.00005940 0.00017166 -0.00000354
-28.22809882 -5.52613843 13.77514731
-0.00002175 -0.00001822 -0.00025631
18.17328188 -32.42234903 6.57675689
-0.00002488 -0.00011505 0.00026993
17.03531122 2.80164455 -0.82574846
-0.00013377 0.00002919 0.00000516
-12.72543803 -2.24052977 -3.55461838
0.00025537 0.00022142 -0.00030291
-16.73297288 -11.87213119 -21.77397400
-0.00001797 0.00009936 0.00014979
2.53766192 -9.20017385 20.37476438
0.00002968 0.00026249 0.00027398
11.64964772 -2.88510257 7.48459011
-0.00014720 0.00031580 -0.00011425
-43.18878384 -2.28752046 15.12516129
-0.00024936 -0.00004989 0.00007839
-33.04227426 18.20598835 11.86278048
0.00037956 -0.00017222 0.00010824
-9.33250558 -17.85989035 10.40577773
-0.00012088 -0.00006166 0.00034209
2.06591081 1.62745381 -1.05997699
-0.00013337 0.00003506 0.00008564
18.31558631 21.75323638 4.83771241
0.00000325 -0.00031180 -0.00038904
19.22083649 24.39591955 5.29437266
0.00005858 0.00115580 -0.00003476
17.35851522 1.40491465 -31.38230059
0.00023383 -0.00031548 0.00041768
16.84280310 2.63308581 -33.96150798
-0.00119671 0.00107370 0.00018682
1.13108790 -14.55400592 19.34267136
0.00020734 -0.00038202 0.00002502
-1.37891937 -14.80230562 17.99922890
-0.00080381 0.00030994 -0.00066974
12.48269288 12.95736919 8.63840870
0.00080060 -0.00060815 -0.00045363
14.89468065 14.30168036 7.64240155
-0.00006583 -0.00020913 0.00098348
21.92253095 6.13928312 23.96647296
0.00040181 -0.00013665 0.00012783
21.76130981 6.31398612 21.07105428
0.00101116 -0.00035591 0.00075812
1.87570028 17.89408196 -4.03808935
-0.00042364 0.00006500 -0.00017860
1.28848977 20.17333330 -2.68856331
-0.00053476 -0.00018825 0.00041419
-16.02140916 -6.40651445 -2.34828483
0.00095829 0.00063425 -0.00035436
-16.16862851 -6.03792888 0.40710721
-0.00019518 0.00105827 0.00061281
0.79616632 -16.21575502 -9.15783485
-0.00034416 0.00078766 -0.00002011
-0.62117366 -18.62978886 -8.22279948
-0.00000983 0.00063888 0.00008901
25.05964739 -0.04754780 -17.48259744
-0.00073642 0.00099506 0.00089428
25.68514558 0.99681108 -14.88623596
-0.00015705 0.00005121 -0.00100192
-10.89440920 8.74910499 -21.82402335
-0.00075522 -0.00028404 0.00028691
-9.41049648 6.30759919 -20.53577277
0.00025837 -0.00004425 0.00033020
-1.46800287 2.67152687 -16.73726877
-0.00055841 0.00017079 -0.00086271
-2.52783672 5.20280059 -17.99415449
0.00085660 0.00059576 -0.00021982
4.25437971 3.00844036 1.09260557
-0.00028915 -0.00085354 -0.00047015
5.91109825 4.59029102 2.86511745
-0.00007606 -0.00010860 -0.00011349
19.84653367 -19.23286550 -13.73058282
-0.00015313 0.00027667 0.00057053
20.72848451 -17.59779182 -11.26984067
-0.00030974 -0.00044052 0.00099784
-15.98728282 -23.97522722 11.36834848
-0.00069516 0.00011505 0.00091146
-13.66247462 -25.72540007 10.68267800
0.00055765 -0.00020710 0.00006430
13.33790917 24.30139954 14.87734320
0.00109273 -0.00046366 -0.00028401
10.56367852 23.39221833 14.21489391
0.00007372 -0.00072657 -0.00028442
-2.83676172 -2.93133681 -15.24920513
-0.00063053 0.00006205 -0.00112475
-3.32958655 -4.68052123 -12.77874257
0.00014646 -0.00054049 -0.00031641
5.99375741 6.96749708 30.25902902
0.00001266 0.00020065 0.00027787
4.08168912 4.60263375 30.28751809
0.00023765 0.00001268 -0.00019977
11.69544245 15.67602515 -33.09189597
0.00066769 0.00050565 0.00084575
11.83798623 13.13533634 -31.40406400
-0.00109450 -0.00048229 -0.00018371
-22.32222908 12.64773063 5.20860870
-0.00013726 0.00021570 -0.00041758
-23.03898900 13.06409296 2.35852778
-0.00016944 -0.00036610 0.00018338
-11.13616806 2.15357724 2.01539986
-0.00135728 0.00046604 -0.00057375
-9.46901815 2.33684197 4.63845083
-0.00087163 0.00065173 0.00012262
-0.65298908 -6.74296791 0.71457232
-0.00024176 -0.00010111 0.00000968
1.24470819 -4.88271686 2.12970117
0.00106184 -0.00055961 0.00053669
12.41315930 8.21603485 8.85874593
0.00037317 -0.00045412 0.00064339
12.24791578 9.36970507 6.02744131
-0.00093115 0.00065036 -0.00042915
-17.78619252 -20.52815192 -14.12832052
0.00029893 0.00077351 -0.00110364
-17.80418966 -20.85923742 -11.12816091
-0.00032964 -0.00037892 -0.00061661
-2.20614046 -2.71702817 -5.60760597
-0.00051090 0.00055604 -0.00013057
-4.99794426 -1.98137681 -5.36476792
0.00010074 -0.00001356 -0.00002801
31.14990404 8.68068086 23.06717424
-0.00028000 -0.00099767 -0.00073406
30.30193472 5.89859900 22.57721883
0.00030053 -0.00054799 -0.00017492
-22.27761381 1.16643794 17.68574915
0.00026243 0.00063149 -0.00044947
-22.44216813 0.51943692 15.00210571
0.00031362 0.00132734 -0.00035013
4.71184461 -2.87837273 4.15644996
-0.00025922 0.00014670 -0.00007971
3.14217872 -3.39417891 6.65442302
0.00016098 0.00038894 0.00027426
-15.40027672 17.95198046 -12.18649231
-0.00063894 -0.00062207 -0.00034301
-15.51440743 15.15844320 -11.53727629
0.00084626 -0.00020149 -0.00003427
3.35222993 -7.78863795 12.07477243
0.00051965 0.00096338 -0.00019754
3.15193711 -10.61310501 12.91977711
-0.00069469 0.00003903 0.00049166
-16.96539339 0.65712258 18.45862447
-0.00044406 0.00010856 -0.00021495
-19.01393403 1.67080706 20.01646619
-0.00039837 -0.00024580 0.00026339
-2.86213313 -12.48729179 -33.69913207
-0.00106431 0.00014337 -0.00001696
-1.17428303 -10.58042319 -32.38493609
-0.00072126 -0.00039960 -0.00034812
17.82929098 -11.09709864 4.03561585
-0.00077461 0.00085154 0.00033798
16.39098092 -13.28183083 2.74706363
0.00038755 -0.00017529 0.00005127
5.31817029 9.09681015 16.64860729
0.00058726 0.00020440 0.00027415
5.99639961 8.39195492 19.28011306
0.00005579 -0.00008350 0.00011646
-13.12365852 -7.72309306 6.24104927
0.00038372 0.00086804 0.00076551
-15.76225612 -7.28081254 7.30761695
0.00026124 0.00045158 -0.00050921
3.20962175 -2.90585811 -12.02844433
-0.00006927 0.00011423 0.00163102
0.63756632 -3.75614947 -13.17983781
0.00097104 -0.00088984 -0.00016649
-11.07280613 13.03026746 20.01945348
-0.00022030 -0.00068668 -0.00001418
-12.96959376 14.71144200 21.70317367
-0.00039696 -0.00074811 0.00066958
-9.17758398 2.54525013 8.98991631
0.00034054 -0.00045769 0.00078824
-7.42263230 0.60424248 7.27996053
-0.00070451 -0.00007871 -0.00048215
-5.27198630 -7.38277390 -1.18423227
-0.00016445 0.00015665 -0.00044612
-8.40400051 -7.46965871 -1.10281004
0.00011766 -0.00097950 -0.00004830
20.39030189 -11.35492789 0.12244671
0.00057331 0.00070078 0.00029205
22.35244539 -10.30031170 -1.99388720
-0.00069591 -0.00024137 -0.00104668
13.89224212 29.02326074 20.98625318
0.00053386 -0.00027472 0.00047507
11.11018565 30.31429439 21.06929947
-0.00013264 0.00003368 -0.00056198
32.42487413 -2.23106396 2.40856640
-0.00045423 -0.00018531 -0.00038094
31.76222908 -4.74255558 4.15869416
0.00021041 0.00023933 -0.00013604
33.42220133 -0.41544972 22.86120833
0.00068342 0.00069830 0.00098018
31.77684691 1.26758734 24.82621204
0.00013963 -0.00010489 0.00043166
-6.88240466 -5.61851324 2.18131937
0.00059107 0.00120284 -0.00050200
-8.94574692 -4.52482268 3.90186150
-0.00000784 0.00094137 -0.00013553
-3.08092892 32.67000333 3.26608665
-0.00069371 0.00005715 0.00077048
-0.07687677 32.52008605 3.29334918
-0.00056175 -0.00007297 0.00064783
4.56954532 -13.81530812 10.32672070
0.00011938 -0.00035810 0.00005215
4.84333230 -15.33191381 12.85537732
-0.00006043 -0.00012000 -0.00018160
0.60266641 13.73408264 -14.14644725
-0.00068191 0.00011807 -0.00026348
-0.85320854 15.97643945 -15.43534620
0.00028343 0.00155870 -0.00009452
39.78440701 -26.63048183 -2.17676686
-0.00005922 -0.00025986 -0.00003422
39.31789015 -23.68194442 -1.92052040
-0.00016872 -0.00169434 -0.00001179
7.90193507 5.51509735 15.09564510
-0.00021199 0.00020440 0.00026569
5.34913796 4.27913810 16.03677660
0.00027424 0.00026608 0.00015624
8.69306626 16.70306722 -6.64367456
0.00027816 -0.00038342 0.00020237
8.71440821 19.16543347 -5.15758739
0.00099326 -0.00017748 0.00033023
34.93654408 3.75157569 -8.23730560
0.00016056 -0.00048315 -0.00051594
35.11116565 6.59570626 -7.15901773
0.00047435 -0.00038338 0.00071693
-7.72639932 11.00390194 -6.09221535
-0.00039923 -0.00054569 0.00018828
-9.73889654 9.67196611 -4.66290655
-0.00000018 0.00026314 0.00024668
-2.04046442 -25.99858774 0.69596492
0.00033859 0.00028422 -0.00007722
-3.45441859 -23.25570618 0.48682113
-0.00012377 0.00046599 -0.00066623
6.03322708 11.46021482 5.97644863
-0.00012700 0.00063935 0.00006800
8.06754953 10.41496429 7.71978034
0.00012991 0.00053461 -0.00002524
-27.71819673 -4.00017750 14.92564471
0.00068087 0.00005336 0.00017841
-27.22697744 -6.86162798 14.28132319
-0.00002489 -0.00032066 0.00049567
19.60106204 -32.77722119 7.55491616
-0.00082419 0.00000039 0.00019381
17.98899518 -30.63167707 6.19150513
0.00002122 -0.00038009 -0.00006261
16.12891366 2.83673971 0.92752954
0.00038439 0.00002675 -0.00082004
18.51927764 3.78608882 -1.08578962
0.00046618 -0.00041362 0.00083591
-12.58911431 -0.93193290 -4.88645285
-0.00016268 -0.00047178 0.00081042
-10.91750480 -2.65608673 -3.28037963
0.00064926 0.00041799 0.00004129
-18.63476615 -11.55582631 -21.41469030
0.00047134 0.00019987 0.00063549
-16.29085455 -10.19319885 -22.28099825
-0.00029727 -0.00017145 0.00042575
4.10657377 -8.85419146 21.37859560
0.00048667 0.00042343 -0.00030296
3.20767315 -10.76435518 19.50252925
-0.00060654 0.00021651 0.00068123
12.76074910 -3.32799796 8.97770793
0.00013776 0.00038410 0.00031708
12.33296001 -1.23804386 7.09911256
0.00017945 -0.00102015 -0.00004261
-41.51443804 -2.90383250 14.80357656
0.00091337 -0.00027609 0.00023905
-43.80148450 -2.91614741 16.80382720
0.00038956 -0.00047085 0.00050986
-32.90963398 16.71381709 10.76376421
0.00035075 0.00004624 0.00006278
-31.45549428 18.06839990 12.79610570
-0.00022501 0.00022200 0.00016071
-10.33665103 -17.72976800 11.89389178
0.00091369 -0.00045730 -0.00007734
-7.62250329 -17.32350510 10.80016952
-0.00022776 0.00070443 0.00033264
0.88169956 2.94752871 -1.37138424
-0.00052259 -0.00010766 0.00082140
0.86204721 0.25802545 -0.38935858
-0.00062799 0.00030459 -0.00097689