First atomset in SCAN330 file ../mddata/s0020/md086.r
-1.12332762 19.08684992 13.03172442
0.00036025 -0.00005243 -0.00013228
-12.47857978 3.53358675 -10.59830997
0.00025517 -0.00059373 -0.00030839
-0.46189325 11.12836093 -8.25258357
0.00027366 0.00007110 0.00015614
-15.10335792 21.06812249 8.79122615
0.00012660 -0.00026532 0.00008138
28.36895899 -15.82763302 -2.76614739
-0.00016883 -0.00020456 -0.00029886
-1.82173348 -5.86468742 2.50117637
-0.00062168 -0.00001348 -0.00014027
15.14062148 17.20275882 32.22463735
0.00012503 0.00006743 0.00001298
-5.12639272 -1.59690238 13.74102721
0.00002426 -0.00008842 -0.00008004
-1.26186531 7.47407616 1.88631481
-0.00018288 -0.00004925 0.00024420
3.39946122 6.62975422 -8.45427859
-0.00010300 -0.00010421 0.00007102
-1.83967541 -9.17336092 -11.96870587
-0.00003650 0.00022171 0.00012447
-11.21196950 9.28954366 8.85207039
0.00002696 -0.00015135 0.00027045
-20.26678468 14.04944788 -13.72655611
0.00046844 0.00008958 0.00015684
-5.07106999 -3.66262855 5.57353457
0.00008911 -0.00014624 0.00032942
-1.17116804 -10.19933871 0.56851863
0.00006179 -0.00016473 0.00000851
-20.86015175 21.20519759 -14.10041036
-0.00025979 -0.00010539 0.00006684
27.92621232 -14.51715335 10.39160121
-0.00018622 0.00010434 0.00015126
6.80286356 3.39179146 -1.33812371
0.00003865 -0.00008082 0.00008264
-1.53754158 -22.94444207 7.07739006
-0.00003913 -0.00011173 -0.00041154
-10.13839279 -17.00991004 -18.81186802
-0.00010678 0.00000278 0.00005963
18.54430338 25.70141884 -6.08673531
-0.00003528 -0.00029835 0.00004171
24.32628754 14.22325524 -27.92429285
-0.00003209 0.00018451 -0.00002238
5.24363961 -7.14836575 13.82364687
0.00012937 0.00012532 -0.00000660
13.29163793 23.45109105 7.91041542
-0.00008294 -0.00020569 -0.00023313
9.35719508 4.58160861 3.17192811
-0.00014881 -0.00020227 0.00000331
-6.41624003 9.61439395 -20.78719357
-0.00007408 0.00018785 0.00005481
-0.73967119 -25.13946295 -1.02313509
0.00034456 -0.00044316 -0.00003418
-12.31206827 -1.20893729 -1.65072201
-0.00015849 0.00006362 0.00012874
3.87687328 -0.59634559 14.42736645
0.00007970 0.00006080 0.00023350
-16.17462998 3.18931809 16.50009959
0.00006264 0.00003086 0.00006350
3.22268552 0.75062523 48.28456425
0.00022874 -0.00002503 -0.00034872
2.41972306 17.38399822 6.05851488
0.00001783 -0.00016481 -0.00025932
-5.48631343 4.27788068 5.42549083
0.00031187 -0.00003446 -0.00042778
17.82146592 2.37677662 -12.75035465
0.00013715 0.00000973 -0.00009158
7.22690232 -3.23410656 -5.24316130
0.00008378 0.00017357 -0.00009315
-17.48556600 13.78087246 17.96166719
0.00014292 -0.00001986 -0.00007158
-12.19759475 14.72714484 -21.94329906
0.00007510 -0.00010869 0.00000609
-0.13348580 -16.78262960 -26.93884579
0.00008415 -0.00017612 -0.00019972
-22.21566950 -4.46299803 -5.74955585
-0.00021279 0.00018763 -0.00010738
13.31065511 8.53000774 -4.02257552
-0.00017078 0.00010085 0.00011831
13.75796824 19.74297612 2.87783588
-0.00008974 0.00014688 -0.00020623
-6.83350381 8.93621697 10.82584761
0.00029073 0.00022912 0.00006026
10.25549172 -0.53965850 3.38005007
-0.00027255 -0.00008898 0.00034486
0.05357037 10.60404063 29.17782137
-0.00026913 -0.00000948 0.00000157
-8.10405569 5.75460168 15.06788033
0.00016294 0.00017668 -0.00011452
-31.51206731 12.70539631 -1.27785093
0.00017407 0.00006953 0.00014450
0.57155525 25.69913903 -5.55112244
0.00006216 0.00011458 0.00008593
5.23683406 7.04046496 29.12141752
-0.00006969 0.00048781 -0.00006064
18.38716325 36.73587935 -16.04984001
0.00013307 -0.00024595 0.00014333
-17.44602399 -3.61148833 26.47736982
0.00013038 0.00005305 0.00008275
-10.38966197 -7.55580132 12.96327577
-0.00023130 -0.00003934 -0.00000894
-2.55900471 7.29282402 31.99660289
0.00014162 -0.00025873 -0.00010662
-8.29963389 -21.34899695 21.10822328
0.00005437 0.00042229 -0.00007087
-6.75599770 -4.34995528 -25.55148783
-0.00019567 -0.00004856 0.00013152
-8.71301562 19.68616179 -7.25118845
0.00018430 -0.00004730 -0.00005263
-4.62536684 24.37141970 -21.83404632
-0.00000133 -0.00012288 -0.00006968
6.13853500 -7.61485599 -0.76908364
-0.00033716 0.00012483 0.00009685
13.15208900 13.04762739 -17.44225865
0.00000304 0.00004495 0.00000920
17.06306779 12.60124260 -9.31963652
-0.00032788 -0.00001191 0.00018189
-14.87595285 9.55889522 17.43573467
-0.00002384 0.00034844 0.00010135
-0.61776518 27.41400511 -11.15882613
-0.00009407 0.00019586 -0.00010830
8.82208894 9.05159252 -11.04516834
-0.00002812 0.00023519 0.00009309
5.87986479 10.37734045 1.34292670
0.00003153 0.00027651 0.00004402
24.77608757 4.02809821 4.50922607
-0.00003405 -0.00003611 0.00032414
-0.63892928 18.89770842 14.75963898
-0.00037359 -0.00028157 0.00090016
-2.62213382 20.25993011 13.32193824
0.00162392 0.00039803 0.00028770
-13.00472037 5.19104280 -11.07805421
-0.00095182 0.00022122 0.00004325
-13.92402768 3.50593955 -9.38162273
-0.00086344 -0.00058319 0.00032340
-1.24030600 11.40370765 -9.95254580
-0.00020301 -0.00027530 -0.00053055
0.94470799 9.87517260 -8.60302418
0.00080418 0.00028374 -0.00018123
-15.05903603 19.36452289 9.42222659
-0.00038607 0.00129240 -0.00072545
-13.28775009 21.29062144 8.28505279
-0.00120092 -0.00011082 0.00053727
29.09315702 -17.27605579 -1.92443762
-0.00022173 0.00092916 -0.00005553
26.56189395 -16.18901163 -2.93354107
-0.00108878 0.00008066 0.00004900
-1.71114610 -7.46342949 1.61836712
-0.00023765 0.00063181 0.00056674
-1.48289909 -4.63091176 1.17945248
-0.00030205 -0.00024168 0.00051799
14.27307023 17.50173870 33.77429595
0.00019531 -0.00028146 -0.00113190
16.22959343 18.63995929 31.76473068
-0.00009619 0.00043698 -0.00013699
-6.34994397 -2.56658283 14.73783119
0.00009992 -0.00015575 -0.00014965
-4.78700670 -0.31247094 14.98799637
-0.00077395 0.00101109 0.00002100
-0.90457634 5.97838763 3.07857600
0.00043069 0.00042126 -0.00072089
-3.14584010 7.86040352 1.82947338
0.00046928 -0.00095206 0.00084076
3.28856339 7.21484616 -10.23568396
-0.00013675 -0.00095044 -0.00017841
2.07064524 5.41378303 -8.37391660
-0.00008124 -0.00057235 0.00017162
-2.73009450 -9.02701372 -13.54100098
-0.00042688 0.00024541 0.00069720
-1.73686846 -7.38150766 -11.37481369
-0.00103573 -0.00104248 0.00024512
-12.20598684 9.28355674 10.52842428
-0.00148531 0.00003948 -0.00012562
-11.24532210 11.01009738 8.08204280
-0.00066087 -0.00054674 0.00011671
-20.70313357 15.10573730 -15.34337315
0.00062199 -0.00000493 -0.00002430
-21.88329457 13.84203527 -13.00565353
-0.00051899 -0.00029505 -0.00125526
-4.17471065 -2.10126854 5.71070555
0.00125336 -0.00011953 0.00101818
-3.89872671 -4.69580050 4.55607271
-0.00035786 -0.00019483 0.00021769
-0.28122288 -10.29074110 -1.01751801
0.00135109 -0.00025129 0.00046082
-0.05652366 -10.94275195 1.79930839
0.00037897 0.00108523 -0.00083577
-19.09066821 21.80393663 -13.71102336
0.00008263 -0.00004007 -0.00037940
-21.62171072 20.82272876 -12.45175314
-0.00057963 0.00013200 -0.00008077
27.62400387 -12.73452421 10.10473892
-0.00039204 0.00003805 -0.00041378
27.83405564 -15.15503566 8.73802362
-0.00021773 0.00044602 -0.00006972
7.96042191 3.26704598 0.11285144
0.00008762 -0.00007877 0.00042053
5.47617958 2.37293696 -0.51335086
0.00026221 -0.00115689 -0.00010995
-2.98927923 -22.28420012 8.02613945
-0.00049347 0.00029831 -0.00012660
-0.53810551 -24.19843513 8.00209899
0.00044457 -0.00071265 0.00032668
-11.69305324 -17.59957639 -19.68023013
-0.00042522 0.00025249 -0.00121044
-10.52467039 -16.10402064 -17.21539369
0.00124161 0.00037322 -0.00117303
17.36086501 25.51854643 -4.60777742
-0.00153644 0.00043422 -0.00092785
17.90419736 27.15585388 -7.03552400
0.00019763 -0.00054009 0.00075692
26.11508960 13.79430652 -28.13592247
-0.00031759 -0.00022934 0.00026749
23.34292322 13.56900431 -29.38048660
0.00053583 0.00047759 -0.00079724
4.33119075 -5.67292988 14.30484018
0.00042140 0.00077258 0.00050888
4.52583909 -7.80424610 12.24378343
-0.00012845 0.00046603 0.00022579
12.48745199 24.39283211 9.23757898
-0.00038560 -0.00030240 -0.00023071
12.53187017 24.21849325 6.42712779
-0.00141638 0.00013709 -0.00032156
7.97049532 5.28413194 4.07154936
0.00010521 0.00076976 -0.00005801
9.66689078 2.83265096 3.91071456
0.00008302 -0.00126307 -0.00062884
-6.65055035 11.32460612 -20.02390843
0.00015095 -0.00022952 -0.00033258
-7.91014157 8.73528473 -20.25321940
-0.00044519 -0.00082426 0.00028170
-2.24885431 -24.01320220 -0.77561934
0.00032840 -0.00068661 0.00006770
-0.31980194 -25.07529833 -2.85736555
-0.00065825 0.00003748 0.00041288
-13.82360376 -1.68835094 -2.69015988
0.00014708 -0.00032523 0.00075983
-12.87547157 -0.82622494 0.09560712
0.00045722 -0.00088174 0.00053511
5.17935327 0.62433372 14.85223797
0.00102972 0.00048669 -0.00030170
2.59241377 0.00850657 15.58350990
0.00024101 -0.00013113 -0.00064450
-15.38762830 2.76836007 18.11931337
-0.00092456 -0.00016837 -0.00017123
-17.13206180 4.81770619 16.59173486
-0.00040839 -0.00076614 0.00068690
1.65950395 0.07573837 47.48248005
-0.00029542 0.00005723 -0.00132658
3.97392156 -0.85797049 48.96559753
0.00021847 0.00005298 0.00006771
2.64326619 18.87457377 7.05336719
0.00152263 -0.00060422 -0.00075583
1.02726009 17.71441811 4.89677210
-0.00021688 0.00106132 -0.00017520
-4.39806864 5.34323488 6.47076803
-0.00057082 -0.00110610 0.00038519
-7.24243822 4.99268355 5.35688489
-0.00003137 -0.00027083 0.00040943
17.20165808 2.40284249 -14.42793699
-0.00022584 -0.00057072 -0.00076454
17.66283933 0.80830413 -11.89389363
0.00027324 -0.00085445 0.00058492
7.67565069 -2.44739763 -6.85033373
-0.00101986 -0.00018452 0.00130977
7.07828600 -4.96084422 -5.84679716
0.00020383 -0.00048904 0.00003868
-16.41971539 12.20447000 17.87778698
-0.00082326 -0.00008101 0.00005990
-17.53782730 14.58117144 16.24103203
0.00032412 0.00107130 0.00095126
-10.66059527 14.12684590 -22.85156451
-0.00059878 0.00150049 -0.00038064
-13.49047989 15.32597426 -23.25314150
0.00047300 -0.00139616 -0.00033574
-0.85797712 -15.77368750 -28.33638930
0.00058302 -0.00002919 -0.00013075
-0.62141550 -16.07951023 -25.23629046
0.00020569 0.00018183 -0.00072761
-20.44022967 -3.88580721 -5.73943482
-0.00022368 -0.00080993 -0.00064628
-22.48722364 -6.02055151 -4.84351295
0.00028707 -0.00011705 -0.00021137
14.46440447 10.07508779 -3.66910740
-0.00026038 -0.00004931 -0.00039209
14.03276227 7.54261675 -5.34819291
0.00004994 -0.00008139 -0.00107405
15.19026871 19.83243577 4.21593607
0.00009061 0.00052400 0.00007444
12.83963958 18.02404652 2.92312504
0.00027266 0.00123147 -0.00091214
-5.41736500 8.37709223 9.88909157
0.00003238 0.00007265 -0.00059191
-8.46191935 8.81846603 9.86765653
0.00005665 -0.00080545 0.00018319
8.76447736 -1.63584728 3.64961240
-0.00002804 -0.00029686 -0.00017825
11.70586978 -1.64760798 3.74034487
0.00033100 0.00066021 0.00055878
-0.66645623 9.70608160 27.61554048
0.00010739 0.00028462 -0.00013303
-1.11388602 11.90614553 29.55906385
-0.00076589 0.00051807 0.00025035
-7.31133382 6.94442302 13.84753930
0.00074381 -0.00080199 -0.00005785
-9.47009445 4.81153491 14.25213526
0.00019440 0.00014306 0.00033384
-30.31816905 11.96659987 0.04246885
-0.00036856 0.00056134 -0.00032569
-30.63408803 14.25433030 -1.76538858
0.00101604 -0.00042282 0.00045703
-1.29120670 25.62186078 -6.00929293
-0.00001681 -0.00000576 0.00023384
0.80146121 27.20279361 -4.60063936
-0.00009428 0.00003779 0.00022209
3.69576596 5.99061285 28.59105187
-0.00073873 0.00054008 -0.00023839
5.31242186 8.40546070 27.84919674
0.00050632 -0.00040625 0.00022487
17.53496705 38.25554311 -15.69887907
0.00048610 -0.00011991 -0.00073501
17.55728895 35.72298178 -14.82807406
-0.00044845 -0.00043504 0.00057788
-18.69033038 -4.64009092 27.67298817
0.00044092 -0.00011495 0.00065983
-17.43014910 -4.85106191 24.99386306
-0.00024784 0.00043818 -0.00015789
-9.11026066 -8.82834788 13.38758572
0.00029273 0.00013580 -0.00026661
-12.04620215 -8.44464178 12.79637847
-0.00007510 0.00084022 -0.00047184
-1.31834387 8.42542654 31.24119216
0.00050825 0.00027829 0.00046512
-1.58612112 6.18094925 33.09551815
0.00068493 0.00088239 0.00005400
-9.80097866 -22.44925074 20.85006098
0.00062953 0.00068362 0.00069365
-8.81639436 -19.63172591 21.16721092
-0.00017299 0.00000910 0.00120487
-7.94518172 -3.68142031 -24.19398517
0.00037665 0.00093220 0.00055622
-4.95591763 -4.20365222 -25.14456493
-0.00003062 0.00004124 -0.00036423
-10.04592814 18.57601940 -8.06317117
0.00146911 -0.00055337 0.00056517
-8.21073822 18.94598131 -5.51137301
-0.00013023 -0.00009706 0.00045300
-6.38358547 24.46239914 -22.63869929
-0.00103563 -0.00034542 0.00030390
-4.71038379 25.67958695 -20.50221459
-0.00026551 0.00078287 -0.00053161
6.35718366 -7.75863948 -2.53516460
0.00016009 0.00028282 -0.00018996
5.57173967 -9.18781055 -0.02713471
0.00002288 0.00014030 0.00007343
12.02116697 13.61610384 -18.76870738
-0.00006531 -0.00027346 0.00010282
13.90642222 14.45842749 -16.64436798
0.00050550 -0.00001723 -0.00030125
16.85965922 11.32566989 -10.73314613
0.00080741 0.00024344 0.00014488
18.34988562 13.74457523 -9.88902825
0.00022565 -0.00128418 -0.00088975
-16.15114580 8.49362213 18.30050032
-0.00016024 0.00023292 0.00098752
-13.38558916 9.41397128 18.61201283
0.00026397 0.00048328 -0.00022037
-2.14785798 26.64527999 -11.64975023
0.00005151 0.00035181 0.00015777
0.66898170 26.22319480 -11.75494738
0.00014042 0.00055100 0.00031091
7.25245452 9.19527169 -12.00798724
0.00047771 -0.00000317 -0.00025530
8.78785034 8.92287453 -9.20867697
-0.00064045 -0.00015614 -0.00048571
5.54019381 9.39245213 -0.23220935
-0.00075609 -0.00015433 -0.00014376
7.56091102 9.77223065 1.80072781
0.00024444 0.00040196 0.00037433
25.56427254 2.88669436 3.30062914
-0.00098074 0.00019077 0.00079061
23.76565906 3.07318820 5.79846762
0.00014235 0.00042346 -0.00063753