First atomset in SCAN330 file ../mddata/s0016/md079.r
-18.04392259 -9.84214027 -10.68935626
0.00013225 -0.00010524 0.00009801
-21.50670046 -3.42497639 7.79798967
-0.00030117 0.00001286 -0.00008508
-8.38946971 -14.84571748 17.99768314
0.00006670 0.00005729 -0.00016851
0.13643537 12.19820867 27.25878921
-0.00010313 0.00011750 -0.00017620
11.65771549 25.92180389 -3.74913486
0.00004059 0.00024711 0.00011768
10.81833297 28.55691129 2.35212945
0.00013242 0.00011066 0.00009314
-23.15954854 24.36197788 -11.49788100
-0.00042233 0.00007305 -0.00002226
5.96334949 6.08907105 -22.53022459
-0.00020682 0.00008145 0.00015663
6.59329639 -13.81632575 15.47348803
0.00008449 -0.00006122 0.00021359
0.76544432 -7.92048737 23.57940026
-0.00021591 -0.00022404 -0.00011830
-15.09198127 -9.80036842 22.63622168
-0.00044564 0.00012421 0.00015984
8.58371824 -5.53515160 -4.46572190
-0.00030474 -0.00000323 0.00007780
-9.73842672 -33.02306936 -1.34889725
0.00000210 -0.00035982 -0.00040824
19.84475700 -23.56648572 28.26068660
0.00030650 -0.00015313 -0.00013621
-0.54379803 -43.03436069 19.06578626
-0.00033626 0.00003357 -0.00010136
-1.12657962 -18.81702738 5.46319360
0.00018219 0.00010327 0.00040302
-9.47843398 -6.78676974 17.80031850
-0.00006891 -0.00007041 -0.00003331
2.86904679 1.12452581 5.23736404
-0.00011728 0.00004104 0.00006795
-7.07064878 -2.72242666 21.32080052
-0.00000221 0.00034866 -0.00006919
-12.42828220 0.60213907 -18.18051553
0.00006498 0.00004497 -0.00004508
18.81425965 0.33393112 -8.49384134
0.00001167 0.00021250 -0.00034343
-14.59504760 20.27945367 2.81892721
0.00023346 -0.00012368 -0.00003309
-4.06993978 -16.03207237 11.48469463
-0.00013651 -0.00027425 -0.00001603
0.45672482 -14.62150657 -1.69034149
0.00011511 -0.00023630 0.00001509
-5.09294356 -9.40907254 16.04381291
0.00011140 0.00007612 -0.00016665
24.60622663 16.03180523 18.41337319
0.00026887 0.00015836 0.00037802
-6.13842522 -14.01628563 29.84374962
-0.00000487 -0.00000120 -0.00025140
-8.94130689 -9.65365920 3.82729379
-0.00004657 -0.00004020 0.00001628
-3.50318302 -7.57195677 5.47979999
0.00042726 0.00003020 0.00001949
-18.37704853 -0.65642689 -10.14268546
0.00015334 0.00032995 0.00000987
1.82140655 7.29170278 -8.36970789
0.00011581 -0.00015457 0.00000575
15.03208482 -1.51110870 -15.20160754
-0.00016006 0.00003778 0.00003940
8.83161064 -5.58879569 9.61668588
0.00014932 0.00002281 0.00024444
-27.04231744 -11.28641153 10.57697749
0.00009204 0.00015165 0.00020976
16.52901673 -6.18625214 9.71130361
-0.00008798 0.00004071 -0.00023590
-8.85162752 5.11766698 -0.75309994
-0.00001639 0.00013293 -0.00000658
-19.12648457 17.87999200 15.35100816
-0.00026092 0.00003516 0.00015055
8.89515417 14.85509709 4.37522432
0.00023828 -0.00018738 -0.00022445
-1.42306975 -12.30413401 -5.72741818
-0.00023461 0.00015534 0.00001519
-3.05834569 -27.76659458 16.38092991
0.00002920 0.00024154 -0.00012164
-5.28286859 1.86735040 -3.66069104
0.00001048 0.00010176 -0.00002353
-3.21507587 8.91302822 26.17445973
-0.00005206 -0.00026919 0.00006051
-0.17049406 15.18764789 12.23150900
0.00000783 0.00006911 0.00016397
13.50262573 13.23446049 8.63237642
0.00043962 0.00029397 0.00019938
-32.42019141 10.60064966 -10.30672097
0.00000418 0.00000650 0.00008095
-2.56111143 19.48286450 -22.42547801
-0.00014651 -0.00007140 0.00014822
8.23708075 -1.09827677 -1.65323481
-0.00000698 0.00007222 0.00011728
11.80676432 -16.93811485 11.73774425
-0.00008828 -0.00009293 0.00001252
17.50519514 10.29852206 -24.64661868
-0.00002791 -0.00022121 0.00002175
15.67142414 3.99373452 -11.04467615
-0.00014528 0.00002075 -0.00016483
-19.92779042 18.32566287 2.90321140
0.00000081 0.00001028 0.00037350
-18.59990666 10.04157988 -18.93437820
-0.00011548 0.00016116 -0.00005469
-8.55956568 -3.89921050 -20.25612042
0.00016592 0.00051364 -0.00002991
6.98910197 2.74384730 8.40354277
0.00014763 0.00008299 0.00021457
-18.47105513 2.72603844 -6.22491346
-0.00026998 -0.00021386 -0.00021864
20.94924663 -26.72070980 10.12039304
-0.00067718 -0.00029633 0.00048785
8.56801390 -11.51083879 8.91796656
-0.00001781 -0.00007221 0.00002578
-11.13580857 8.30174496 -17.34788196
0.00042211 0.00010476 0.00011969
9.24559693 -18.13384896 -7.42351363
0.00004857 -0.00016786 -0.00008395
-17.53102449 7.53443739 -14.32037954
-0.00002089 0.00021147 -0.00006156
-12.31028278 -8.37015641 -9.79346907
-0.00004126 -0.00001269 -0.00015414
5.54959258 9.67632755 21.00147830
-0.00010890 -0.00051284 0.00011005
0.92955120 -17.96027691 10.04217727
-0.00000304 -0.00021076 -0.00010266
3.96834292 1.31026526 -0.48831803
-0.00010046 0.00029983 -0.00023350
-16.78014692 -9.76220898 -12.07067408
0.00037747 0.00036822 -0.00002839
-18.08281407 -7.99920295 -10.23330275
0.00046555 -0.00033315 -0.00019572
-23.27210442 -3.69529450 8.21771107
-0.00049566 0.00008307 -0.00019622
-20.29635057 -4.14561484 8.97237259
0.00028176 -0.00077545 -0.00051533
-8.61777145 -13.80202946 16.36540644
-0.00013532 -0.00032844 -0.00013919
-8.97575251 -16.50044267 17.66261045
0.00063335 -0.00052399 -0.00072862
-1.00329633 13.15004161 28.50424846
0.00141075 -0.00051289 0.00073993
0.54841858 13.38041214 25.79683081
0.00096597 -0.00042168 -0.00028005
12.84523504 27.20945571 -3.09941305
-0.00030109 -0.00035996 -0.00028367
10.68369854 26.81593734 -5.09313843
0.00009591 0.00096388 -0.00015399
11.08420779 27.04575967 3.48569157
-0.00000652 -0.00123024 -0.00044211
11.25690197 29.98916529 3.46032860
0.00035843 -0.00004187 -0.00017627
-23.90809990 22.81149541 -12.17535778
-0.00024788 -0.00059247 0.00042011
-21.56490357 23.77206875 -10.71561278
-0.00044839 -0.00091714 -0.00017298
6.09946353 7.40835473 -23.76778563
0.00050230 -0.00001547 -0.00040739
7.67410298 5.32738061 -22.30874852
-0.00012306 -0.00047962 -0.00107769
6.25991419 -12.04674206 14.94023267
-0.00059066 0.00074141 -0.00028990
4.89499445 -14.55859376 15.49497500
-0.00010160 0.00039626 0.00052387
2.06450594 -6.76182525 24.31728159
0.00020139 0.00083302 0.00009697
-0.69218285 -6.75941468 23.78662864
-0.00039952 -0.00027102 -0.00037274
-16.44447718 -11.21753741 22.30016691
0.00090011 0.00012841 -0.00007364
-15.28135443 -8.35390301 21.50893045
0.00005581 -0.00024323 -0.00049627
7.96753359 -4.06028189 -3.60751265
0.00086528 0.00064916 0.00017370
10.37771368 -5.24693821 -4.80263859
-0.00046167 -0.00069291 -0.00021568
-9.75600184 -32.72500827 0.50248916
0.00099472 -0.00136992 -0.00039773
-11.49751250 -33.70076139 -1.49741226
0.00028284 -0.00008428 0.00017446
20.46939756 -21.82225638 28.41442157
0.00021377 0.00055428 0.00037201
18.08212919 -23.46514195 29.00826030
-0.00024936 0.00076707 -0.00030644
0.54242719 -44.16524040 20.17500574
-0.00064670 -0.00030055 -0.00068956
-0.22181039 -41.36156442 19.72867461
-0.00016822 0.00046687 -0.00102095
-0.72372372 -18.16202073 7.16530375
0.00119410 0.00090646 -0.00073853
-2.11140115 -17.52748903 4.46284274
0.00050261 -0.00009576 0.00105474
-9.39984256 -7.81227440 19.38067695
-0.00055357 -0.00018676 0.00018905
-8.00803092 -7.31415810 16.89928078
-0.00071812 0.00017819 0.00012896
1.57202201 2.41029545 5.38905321
0.00021690 0.00041341 -0.00026525
1.92246778 -0.37824698 5.97512785
0.00009571 0.00018904 0.00031191
-7.29647636 -0.93584918 20.93305973
0.00043894 0.00025728 -0.00013366
-8.00334251 -3.72809618 20.05465212
0.00044245 -0.00012267 0.00002216
-13.37227618 -0.91446879 -18.87545687
0.00033982 -0.00055164 -0.00008221
-13.72686505 1.31275516 -17.06955024
-0.00000076 -0.00053376 0.00097899
20.29181266 1.31884748 -8.89264286
-0.00060230 0.00003266 0.00022935
18.36619114 0.87678400 -6.74115684
-0.00038958 0.00117454 0.00050716
-14.59347482 20.91110508 1.01595752
0.00052239 -0.00010949 0.00032361
-13.33184232 18.92858480 2.47784601
0.00030844 0.00002409 0.00034051
-4.20527763 -14.22277123 11.91592847
0.00004814 -0.00048686 0.00106520
-2.41301191 -16.58540153 11.42333655
0.00069743 0.00003166 0.00074321
-0.56235752 -13.47108881 -2.70487969
0.00020890 -0.00004469 -0.00121205
-0.49099926 -15.17814485 -0.25013327
0.00014156 0.00012628 0.00072494
-5.60598281 -10.56256100 14.73850001
0.00016095 0.00018530 -0.00010608
-3.89862115 -8.13241235 15.50875174
0.00058549 0.00001203 0.00012647
23.53613210 14.80508786 17.59530036
0.00102895 0.00034626 -0.00088572
24.73898126 15.62114271 20.16969294
0.00094502 -0.00009984 -0.00024648
-5.41209677 -15.20365088 31.06386666
0.00036535 -0.00058399 -0.00091994
-5.08421168 -14.46698324 28.21411656
-0.00026092 0.00122231 0.00042292
-9.64689150 -9.90229777 5.62549507
-0.00045034 -0.00001150 -0.00012113
-7.29433685 -10.59867859 3.90765784
-0.00052192 -0.00051043 -0.00028142
-4.86572991 -7.27060625 6.63836824
-0.00173387 -0.00048458 0.00020726
-3.58781202 -6.25840731 4.20686758
0.00034149 -0.00075261 0.00042127
-17.96220636 0.29318888 -8.69981694
-0.00031398 -0.00010000 0.00123363
-18.46569968 -2.45390082 -9.63448703
-0.00011053 -0.00059230 -0.00003529
1.57966610 7.16982342 -10.18956635
0.00065879 -0.00052120 -0.00137528
1.91246286 5.68548919 -7.58998912
-0.00042624 -0.00044931 -0.00052102
15.01310665 -2.39997549 -16.83607821
-0.00021043 0.00009686 -0.00008948
13.61118292 -0.47656370 -15.50085205
0.00053688 -0.00100268 0.00019716
9.40947822 -7.05579023 8.71700365
0.00047407 -0.00004258 -0.00034369
10.00281835 -4.41801677 9.01699467
-0.00008594 -0.00110230 -0.00041023
-25.69520341 -10.03844279 10.69914355
0.00006223 -0.00030773 0.00038026
-27.85643858 -11.04756135 9.06828756
-0.00081204 -0.00078296 -0.00017816
15.47261948 -7.57491660 10.36823043
0.00022360 0.00000021 0.00010649
15.38557115 -4.83338848 9.38925499
0.00023950 0.00066887 0.00074637
-10.31359527 4.90981646 0.41972946
-0.00059927 0.00041475 0.00031647
-7.90783413 6.64481597 -0.37725415
-0.00062546 0.00028960 -0.00007609
-17.50899341 18.07428264 16.30598835
0.00002526 -0.00001765 0.00039261
-20.40689093 17.22759446 16.65157633
-0.00037345 0.00046783 -0.00001800
9.10157054 13.90490886 2.77998669
-0.00083839 0.00019954 -0.00014267
7.21950614 15.68933226 4.14301799
-0.00054893 -0.00056755 -0.00051570
-1.12507696 -13.81612799 -6.70233083
0.00006159 -0.00011414 -0.00098017
-3.03952779 -11.68179988 -6.30121671
-0.00063420 -0.00028301 -0.00074306
-1.83069637 -27.67239946 17.70515062
0.00002840 0.00007453 -0.00023566
-3.20069443 -26.05878300 15.77987286
0.00003898 0.00016911 0.00025396
-6.55523889 2.91265321 -2.76414788
0.00087925 0.00000935 -0.00011786
-3.65780136 2.82020004 -3.66216325
-0.00006345 -0.00088923 -0.00019981
-2.04415319 10.27201225 26.47608322
-0.00058772 0.00036110 -0.00053948
-4.13868805 9.08319543 24.55449769
0.00047251 -0.00049127 0.00030924
-0.30155982 17.03961856 12.65168776
-0.00047140 0.00049629 0.00021879
1.57630374 14.90851940 12.36833464
-0.00057312 0.00086286 0.00054393
14.67355602 11.84873085 8.95843714
-0.00083971 -0.00055282 0.00062670
11.95234489 12.46744101 9.09291033
0.00064353 -0.00051968 -0.00021318
-33.18624274 12.21916344 -9.78189950
-0.00018886 -0.00001966 -0.00023733
-33.92152448 9.46240575 -10.62250375
-0.00023179 0.00058156 0.00014579
-2.74261746 21.04117361 -21.40426445
-0.00009659 -0.00103689 0.00056115
-3.74902979 19.72106737 -23.82384966
0.00043975 0.00066744 0.00088172
6.59734602 -0.33620469 -1.40650491
0.00056643 -0.00003703 0.00043163
9.52003330 0.13191256 -2.36282304
0.00123084 -0.00051149 -0.00069839
11.53100156 -16.71768230 9.92057151
0.00026184 0.00012694 0.00023615
13.47795082 -17.90681812 11.78259497
-0.00000495 -0.00060599 -0.00031980
17.46627529 9.62024465 -26.37532036
-0.00012065 -0.00109953 -0.00035158
16.21353952 11.69126836 -24.77885173
0.00086182 0.00085136 -0.00114271
16.33004348 2.95416688 -9.66516274
0.00016147 0.00002895 -0.00008139
17.23272717 5.03935178 -11.43299894
0.00015688 -0.00000804 -0.00032858
-20.30250936 18.47771683 4.68277697
-0.00073226 0.00033431 0.00007836
-18.34640236 19.28236862 2.70182549
-0.00015557 0.00071395 -0.00019711
-20.21513201 10.68062497 -19.65541036
0.00071029 0.00011070 0.00024627
-18.08210986 8.57632958 -19.91149323
-0.00001653 -0.00055204 -0.00123464
-8.56368195 -5.69972792 -20.31595350
-0.00106805 -0.00100084 0.00004431
-7.54640757 -3.49475734 -21.75939546
0.00120261 0.00021002 0.00003707
5.77478266 2.12260517 7.01508789
0.00129591 0.00017184 0.00002822
6.52239992 1.74980212 9.98776577
0.00109909 0.00074887 0.00005911
-16.95123968 3.80125736 -6.39961626
-0.00028014 -0.00003192 0.00064904
-18.82832228 2.30896767 -4.50360885
0.00055425 -0.00051866 0.00107268
19.62185609 -27.35253034 11.07801917
0.00011163 -0.00050228 -0.00015990
20.15284726 -26.14452991 8.53554045
0.00070597 0.00091423 -0.00000788
7.24260216 -12.69874482 9.37448247
-0.00015196 -0.00054618 0.00022061
8.17901259 -11.10062197 7.06305680
0.00000988 0.00045114 -0.00055119
-11.75632683 9.89459465 -17.27821058
-0.00011779 -0.00090235 0.00048424
-9.31297951 8.53465373 -17.49462956
-0.00003947 -0.00045544 0.00079870
8.28535150 -16.50197105 -7.55545478
-0.00022696 -0.00043584 0.00068852
9.87074693 -18.13722104 -9.16731094
0.00073265 0.00048792 -0.00016119
-16.76389806 5.83753259 -14.58415070
-0.00008208 -0.00009294 -0.00063803
-18.11775986 8.44550873 -15.80303172
0.00026900 -0.00003996 0.00011770
-12.96034912 -7.06000183 -10.85497641
-0.00024913 0.00115554 0.00054390
-11.32161064 -7.42573747 -8.40493841
-0.00084178 0.00078731 -0.00081740
3.69736634 9.92135880 21.37911365
-0.00051461 0.00033760 -0.00029110
5.69503485 9.86207461 19.13668555
-0.00018141 -0.00032045 -0.00108438
2.63921715 -17.27120254 9.80228806
-0.00025535 -0.00001297 -0.00031773
0.77396119 -19.64770692 10.74937772
-0.00057712 0.00038031 0.00015710
4.46558425 3.14791963 -0.33231486
0.00027251 0.00000969 -0.00012827
3.44243073 0.86475344 1.21900432
0.00032930 0.00028547 0.00017348