First atomset in SCAN330 file ../mddata/s0014/md030.r
-5.56360932 -7.01993954 -13.15656083
0.00013414 0.00004391 -0.00025180
-4.40341282 -15.72226395 10.84873744
0.00009455 -0.00017131 0.00010784
-21.53899688 9.53112594 0.55722998
0.00018273 -0.00043725 -0.00020727
-13.76153743 8.23335848 25.87721615
0.00011570 -0.00019056 -0.00007656
2.54880674 -24.24881880 0.09160216
0.00023701 0.00014408 0.00014350
15.41193521 -11.57546283 -13.10883246
-0.00025421 -0.00008819 0.00000261
20.46330642 -20.37465471 3.41543914
-0.00011291 -0.00012835 0.00000307
-41.44928122 17.39394702 10.01382999
-0.00009685 -0.00014684 -0.00003760
18.63087723 -24.31864394 6.14696435
0.00004691 -0.00006861 0.00021986
-17.77503774 1.40101094 17.35876359
0.00025526 0.00001177 0.00008792
-3.65566045 13.75386593 14.29693475
-0.00015969 -0.00007949 0.00010905
7.50891377 -0.92643110 -10.87094272
0.00014080 0.00057454 0.00035199
0.23299929 -11.01613312 -12.29556831
0.00021986 0.00024781 -0.00013095
5.42026755 0.31651441 3.84485826
-0.00009406 0.00023948 0.00033106
0.80212089 7.33285214 18.03615581
0.00018257 0.00004380 -0.00021733
2.58612088 14.54260845 -22.03396905
-0.00036587 0.00015078 -0.00000479
22.78486272 -20.46244549 -1.45494443
-0.00014616 0.00013337 0.00009053
17.91303157 0.68162993 -25.53775752
-0.00018292 0.00010355 0.00010363
-18.34507278 6.35308398 26.60986841
-0.00020390 0.00006689 -0.00019301
-9.53973090 1.35265367 -16.94124023
0.00009710 0.00002221 -0.00031797
-0.82860514 21.91111243 -14.28403293
0.00001094 -0.00023578 0.00006500
3.48575704 -5.87065093 -18.06553647
-0.00011719 -0.00010586 0.00019689
14.77905763 6.87279865 2.07835085
0.00012523 0.00009385 -0.00003416
-0.93728723 -5.54698698 -23.95921635
0.00024448 0.00014980 -0.00017573
2.76363276 -11.04168921 16.30491692
-0.00009554 0.00028181 -0.00040790
7.38915620 12.63372493 10.37877080
-0.00015068 -0.00012218 0.00005948
-2.21187861 0.92904292 13.88948456
0.00008690 -0.00001905 0.00012002
17.01362422 8.92880443 -7.46933647
-0.00011690 -0.00001188 0.00033498
17.42466924 18.22038613 2.51569259
-0.00005912 -0.00000102 0.00024860
-9.92037091 -9.22530457 2.71038958
0.00032237 -0.00003642 -0.00005780
-4.14216200 -34.46527638 4.07464578
-0.00004977 0.00003018 0.00042065
-13.48347852 -27.28143831 20.16070414
-0.00035745 0.00024014 0.00004918
-13.47258639 -21.52525454 -3.92229260
0.00007508 -0.00029827 0.00009604
-1.46313938 14.34713897 19.09040351
0.00006959 0.00022044 -0.00024326
8.24086460 -13.01490341 -1.51916455
-0.00019544 -0.00006336 0.00012573
-7.00989590 1.31677399 -9.32914008
-0.00000850 0.00009486 0.00012950
-18.28988329 4.68907071 -12.34610793
-0.00004304 0.00015855 -0.00002946
-13.24426098 -15.08046729 -5.73644974
0.00004100 -0.00007648 0.00010112
-11.98473258 11.53202222 6.88397220
0.00000089 0.00000133 -0.00006447
-9.85433110 -6.27683482 18.02555919
0.00015422 -0.00027267 -0.00026879
14.78699755 4.42604419 19.10594745
-0.00006070 -0.00003428 0.00010806
16.15844202 -14.36551874 20.89010709
-0.00036637 0.00018049 -0.00011122
10.07328274 17.98686887 4.28606890
-0.00020376 0.00023631 0.00029822
3.48070209 19.96611163 -4.54473775
-0.00006853 -0.00001811 -0.00004001
-1.24017823 -27.10327237 -7.14483037
0.00003415 -0.00032611 -0.00006320
4.09182537 0.35690027 8.43841245
0.00025981 0.00009198 0.00016340
-9.51960089 6.65696931 -10.66822584
-0.00024007 0.00009451 -0.00011346
-12.33294767 -7.86319654 -9.21804012
0.00011084 -0.00001251 0.00004183
3.63183900 9.21018041 8.44293300
0.00022045 -0.00020981 -0.00014131
21.89439762 -8.04135080 7.42583984
-0.00004586 -0.00007885 0.00012634
-21.54905451 27.26920211 -8.83711416
0.00009856 -0.00008450 -0.00012036
12.73347203 -5.75926267 9.15732811
-0.00001609 -0.00015035 -0.00016667
-10.62429031 13.03481457 -1.98177058
0.00019880 0.00011448 0.00027487
13.59576973 20.97424478 -22.23996265
-0.00026050 -0.00022879 -0.00011880
11.83432884 2.04025388 1.70101966
0.00007472 0.00001329 0.00021728
-0.03342159 -29.13244578 12.29417377
0.00019477 -0.00005768 -0.00008941
-14.17959284 27.93936983 14.11800086
0.00012436 0.00009208 0.00016510
6.75629847 -7.59899035 -1.46790202
0.00011774 0.00024116 0.00000893
-12.37289396 10.80455924 -9.90377451
0.00001892 -0.00010323 -0.00002575
20.44044411 10.68581518 23.08114681
-0.00009441 0.00013258 -0.00007193
-16.91491536 16.12614808 16.49521350
0.00024549 -0.00028000 -0.00005398
17.34357210 -2.76877947 -6.06051074
0.00006196 0.00012898 0.00022206
-11.43885693 0.62255415 -12.24888389
-0.00007354 0.00017905 -0.00001629
-4.78503335 -16.14043278 -17.74488720
-0.00047980 -0.00040278 0.00019476
-4.84098582 -7.63558021 -11.57284028
-0.00060986 0.00001444 -0.00061978
-4.09873408 -6.49717402 -14.08503653
-0.00007069 0.00017480 -0.00015559
-5.67263451 -14.34294084 10.90645118
0.00001298 -0.00083327 -0.00079108
-4.45631197 -16.62129102 12.41208999
0.00047900 0.00083460 -0.00010500
-20.42030405 8.43855297 1.60366248
0.00048186 -0.00005128 -0.00108300
-21.14845300 8.96645089 -1.18629626
-0.00013355 0.00140816 -0.00061397
-12.08130974 7.48479487 25.66384207
-0.00012774 0.00001428 0.00020157
-13.56937948 9.30094673 27.37926572
-0.00036406 0.00134842 -0.00017540
1.42157225 -22.92855564 -0.56881240
-0.00022107 -0.00015433 -0.00121762
2.78528348 -25.44347332 -1.27139452
-0.00000220 0.00075530 -0.00090159
16.46529346 -10.15461778 -12.99327016
-0.00013765 -0.00012620 0.00084568
14.02366079 -11.09215346 -14.12649158
0.00009146 -0.00012241 0.00080451
19.56888014 -18.77756512 3.66497248
0.00001910 0.00045238 -0.00011524
21.41136340 -20.31053690 1.80574565
-0.00052066 0.00019810 -0.00016957
-42.01269468 17.23687159 8.25637287
0.00037299 -0.00019656 -0.00025274
-40.72663218 19.05889567 10.29965279
0.00000533 0.00026955 -0.00016257
18.54321945 -25.83284356 5.07126914
-0.00022274 -0.00000254 -0.00032488
19.11720580 -23.01130393 4.96874651
0.00019911 -0.00004962 -0.00045844
-16.92853255 0.71939511 15.88848439
0.00046612 -0.00054063 -0.00015012
-19.28220381 2.21902761 16.65598470
0.00026480 0.00001402 0.00136058
-2.12689568 13.14223984 13.20817929
0.00022264 0.00013410 0.00015118
-2.79763522 14.52369660 15.85019185
-0.00058261 0.00018362 -0.00076549
6.16990011 -0.43815574 -11.99460434
0.00079563 -0.00128775 -0.00074755
9.22136100 -0.55200960 -11.52991508
0.00025758 -0.00055387 0.00025891
-0.13870930 -9.63127836 -13.48230270
-0.00028873 -0.00014208 0.00019360
1.13712036 -12.35156493 -13.13330518
0.00048761 -0.00036599 0.00003876
4.55483080 -0.34786295 2.16248581
0.00015845 0.00013644 0.00094237
7.22018786 0.38888400 3.91253468
-0.00005703 0.00079403 -0.00043169
1.42305604 6.18080759 16.66775740
-0.00134615 0.00083599 0.00011461
1.44796424 8.91430821 17.75610305
-0.00080257 0.00055825 0.00090025
4.15765954 15.27705043 -22.99723282
-0.00038672 -0.00047609 -0.00155070
2.68231440 12.68308957 -22.33848165
0.00020037 0.00012785 -0.00017822
21.11987056 -21.15993852 -2.20163466
-0.00028689 0.00084839 0.00131958
23.37766849 -19.35962484 -2.78510636
-0.00086578 0.00019504 0.00080487
17.55506236 -0.72824253 -26.72996075
0.00059954 0.00019200 -0.00031491
16.71338468 0.26695599 -24.25344229
-0.00051423 0.00022545 -0.00065584
-18.27675377 4.61748056 27.22570368
-0.00013157 0.00088166 -0.00057002
-16.53649647 6.38172634 26.07859778
-0.00087937 0.00011993 -0.00045758
-10.39708266 1.70751640 -18.52788872
0.00018631 -0.00043764 -0.00043949
-7.80529832 0.71569819 -17.27793664
-0.00001542 0.00016060 0.00059772
-2.16121183 22.28793824 -15.62410052
0.00078545 -0.00057963 -0.00041272
0.88893507 22.43780151 -14.80019683
0.00047055 -0.00099076 0.00037789
3.33559593 -6.73947550 -19.66623436
-0.00019567 -0.00136314 0.00034986
3.68139906 -4.14283398 -18.58037156
0.00015693 -0.00002769 0.00015121
16.03430891 7.43241575 0.88419776
0.00034768 0.00026146 -0.00033046
15.57078696 7.11046016 3.78823807
0.00026082 -0.00024030 -0.00061646
-0.19789203 -3.95623714 -23.58872807
-0.00051652 0.00064468 0.00073541
0.10841085 -7.02815135 -23.22647179
0.00034520 0.00084381 -0.00060331
1.33753991 -10.38107213 17.30407487
0.00067723 -0.00014206 0.00031861
2.11094373 -10.97267076 14.60227437
-0.00022668 0.00060272 0.00025743
8.40625119 12.26199379 11.85577111
0.00014069 -0.00021073 -0.00064643
6.91502004 14.56515313 10.76959686
-0.00020286 0.00119481 -0.00032370
-1.61101619 0.34863482 12.16755690
-0.00018466 -0.00118533 -0.00007722
-1.84730401 -0.63604487 14.90350065
-0.00032689 0.00048137 0.00048777
17.14380468 9.15946266 -5.63795913
0.00010522 0.00004461 -0.00046280
17.63547133 10.39842937 -8.29446801
-0.00006508 0.00014143 -0.00028131
16.72679507 16.55893167 3.09724195
-0.00112834 -0.00110571 -0.00077310
18.70171368 17.99116034 1.23374558
-0.00026911 -0.00054276 0.00067802
-11.05428725 -7.88581239 3.30736642
-0.00092069 -0.00008658 -0.00010735
-10.24847550 -9.60648133 0.86847059
0.00064214 0.00003064 0.00019565
-5.91498985 -33.60975215 3.69599614
-0.00027769 -0.00157431 -0.00028492
-3.65521853 -34.97265336 2.42176163
0.00024700 0.00020364 0.00058177
-12.05222126 -28.03336163 19.23656914
0.00015446 -0.00005214 -0.00060891
-13.49246970 -25.50697423 19.84087158
-0.00119186 -0.00003060 -0.00017686
-15.25500340 -21.37397729 -4.48724393
-0.00087195 -0.00035325 0.00098560
-13.50478606 -21.16924827 -2.14950634
0.00015511 -0.00100870 -0.00043783
-1.95788425 13.16037751 20.40059382
0.00074738 0.00061216 -0.00111768
-1.05605956 15.85895600 20.03902913
0.00036105 -0.00043756 -0.00110541
8.96163337 -13.67787969 0.01143407
0.00026642 -0.00061790 0.00011072
7.30472106 -11.51594906 -1.12259216
-0.00076307 0.00049328 -0.00062769
-7.56830839 2.94889239 -8.66034931
-0.00055379 -0.00012168 -0.00038899
-5.09007186 1.27698560 -9.57124304
-0.00038856 0.00016085 -0.00046100
-16.47318854 4.57276886 -11.46590042
0.00058878 0.00072117 0.00001526
-18.65245467 6.47710039 -13.15141622
-0.00066719 0.00000697 -0.00101282
-13.98067553 -14.53672516 -4.10496650
-0.00113748 -0.00040679 0.00026060
-14.22252279 -16.51244284 -6.35564372
0.00058614 -0.00023912 -0.00084948
-11.72381275 12.94346312 5.72608323
0.00008398 -0.00034333 -0.00089972
-13.29263864 12.16676430 8.06056297
0.00098297 0.00019737 -0.00087479
-8.15650077 -5.39147880 18.02052435
0.00049753 -0.00044243 0.00018813
-10.30593528 -6.99939791 16.28564961
0.00062216 0.00007535 0.00103000
13.10447724 3.79421156 19.05037326
0.00083488 0.00099186 -0.00053131
15.71145373 3.01309326 19.84791766
-0.00051190 0.00022133 0.00014932
15.32575427 -16.07120107 20.36660891
0.00001460 0.00049575 0.00051928
14.75339259 -13.27403428 21.27042536
0.00057851 0.00002989 -0.00011608
10.63875814 17.81940499 5.89341623
0.00045929 0.00005040 -0.00023009
11.01522072 19.37652953 3.35109924
0.00018727 0.00141335 -0.00009686
4.37807605 21.53406566 -5.21042966
0.00081125 -0.00011773 -0.00002565
4.63451984 18.71065481 -5.26169957
0.00038853 0.00006035 0.00040028
0.05759166 -26.97527923 -5.83466903
0.00053431 -0.00050295 0.00007108
-0.50971959 -28.08444563 -8.59749306
-0.00021423 0.00053078 -0.00028172
4.29222112 0.65227795 6.66534208
0.00047827 -0.00015422 0.00147767
4.19186625 2.00837252 9.21511509
-0.00060585 0.00048045 0.00027133
-8.16778173 6.36822456 -11.93088986
-0.00006952 0.00024221 0.00019310
-8.58132355 7.62173482 -9.34020481
0.00045087 0.00015352 -0.00009936
-12.40115549 -9.80642137 -9.64798885
-0.00048346 -0.00005333 -0.00074033
-12.28531009 -6.87357014 -10.86919123
-0.00026893 -0.00002746 0.00074036
3.67707188 8.64490985 6.74232402
-0.00086570 0.00001928 -0.00020690
4.93874400 10.47191187 8.58813477
-0.00040582 -0.00071447 -0.00024071
21.50813737 -8.90832647 5.88123658
-0.00020813 0.00034284 -0.00028515
23.39436053 -7.21918609 7.21148388
0.00191258 0.00060659 0.00001919
-23.15218320 26.47842016 -9.20377006
-0.00099643 -0.00083495 0.00026225
-20.44981463 27.69916631 -10.33690477
0.00026370 -0.00111100 0.00012468
12.11550354 -4.13255862 9.35750071
-0.00027268 -0.00020580 -0.00137301
14.61982492 -5.71975652 9.32697427
0.00038387 0.00006936 -0.00002323
-10.31482029 14.36498898 -3.26595868
0.00021251 -0.00103270 -0.00048714
-12.41573923 12.42964736 -2.09578681
0.00092656 0.00008578 0.00065474
12.48202771 20.44002321 -23.65472592
-0.00026480 0.00026374 0.00041416
14.84313902 19.65618747 -21.90549898
0.00069034 -0.00104141 -0.00034387
12.40327206 0.25429830 1.42943848
0.00047951 -0.00024206 0.00018006
13.18902528 3.38667531 1.35936765
0.00071618 -0.00007425 0.00054112
1.72845975 -29.21505000 11.86992800
0.00022653 -0.00004281 -0.00042389
-0.81036456 -28.00507754 10.91130096
-0.00024221 0.00024977 0.00062126
-12.93179645 29.12808726 13.38495028
0.00070416 0.00007379 0.00059131
-13.30015322 26.42614157 13.67687157
0.00022763 0.00052156 0.00096951
7.84766791 -6.08868696 -1.68674685
-0.00002081 0.00037252 0.00016339
6.11463034 -7.82645551 -3.16190176
-0.00067460 0.00025879 -0.00075453
-10.66753933 10.51929379 -10.60622181
-0.00080134 -0.00015610 -0.00059075
-12.56453860 9.80860530 -8.13881501
0.00020957 -0.00040521 0.00045680
18.90480063 9.94364568 22.43364905
-0.00001022 -0.00038289 -0.00066345
21.84630386 9.47996474 23.09927142
-0.00011232 -0.00027238 0.00004214
-17.63585652 14.46946925 16.20752313
0.00060605 0.00020568 -0.00094538
-15.18144472 16.14855477 16.20547130
0.00026785 0.00016012 0.00013203
19.10286516 -3.09565364 -6.55001379
-0.00005240 0.00022118 0.00041783
16.63281654 -1.81294557 -7.49717475
-0.00039196 -0.00017923 -0.00018787
-9.82144272 0.78806811 -11.19878622
-0.00106956 -0.00071726 -0.00045820
-10.94471952 1.09029075 -14.09074371
0.00027039 -0.00012962 -0.00063709
-4.64850968 -14.28693320 -17.65792061
-0.00016763 -0.00015749 0.00017288
-4.64603228 -16.50697284 -15.86252115
0.00077365 0.00014451 0.00012669