First atomset in SCAN330 file ../mddata/s0008/md045.r
14.93788896 19.42532455 6.85048157
-0.00000971 -0.00010679 0.00037606
15.21259842 2.05402733 -33.56441386
-0.00001991 -0.00003849 -0.00033221
-3.07064192 -14.89523546 15.58997194
-0.00003717 -0.00041425 0.00014757
9.07265449 12.99857829 19.75183320
0.00017453 0.00009471 -0.00014542
13.93439678 8.50998146 11.78850936
0.00034305 -0.00003872 0.00014987
-3.72632114 25.24368797 -2.93749627
-0.00018774 -0.00004610 0.00019396
-19.28379178 -7.42468569 -1.67405312
0.00003661 -0.00006496 -0.00003716
-1.14652266 -14.11921629 -12.80209002
0.00034391 0.00025868 -0.00018338
30.06117974 0.77988982 -7.46211163
-0.00017279 0.00029780 -0.00004595
-9.70529834 9.82993091 -20.55969071
0.00006371 -0.00008471 0.00001344
-3.85854378 7.09082643 -19.20024948
0.00005045 -0.00021315 0.00028252
3.36997146 4.19699186 5.59257728
-0.00046297 -0.00000164 0.00038917
17.74897602 -16.50942782 -14.42879546
0.00021430 0.00017245 0.00017970
-17.94490575 -25.05477186 6.46394724
0.00015208 -0.00018645 0.00007699
10.35868962 24.14302615 19.73992989
-0.00002340 0.00000146 0.00010459
-4.27005850 -1.97253322 -19.64638518
0.00012499 0.00020348 -0.00014034
3.68351417 9.47104624 26.48244641
0.00002003 0.00008464 0.00009565
8.93173397 18.40956087 -28.26798302
-0.00015313 0.00022864 0.00008825
-27.56614765 8.59714936 -0.30597751
0.00002438 0.00018379 0.00002040
-13.66893658 2.91148073 1.88577005
-0.00032074 -0.00008882 0.00027947
-0.81626254 -2.65232749 -3.86277465
-0.00016097 -0.00003095 -0.00016627
13.72727220 12.12877965 7.42241652
0.00010388 -0.00016313 -0.00013570
-24.94242584 -21.13917398 -18.05756315
-0.00020058 0.00012695 -0.00010317
-6.02257677 -6.31392387 -8.53680741
0.00005390 0.00005922 0.00002316
23.80771263 7.73388218 19.54588592
-0.00015434 -0.00011221 -0.00001708
-25.72473710 3.54390758 10.61079715
0.00010978 -0.00005779 -0.00033379
2.97320171 -5.14767797 2.40534890
0.00023094 -0.00009392 -0.00003847
-18.89266628 13.39722591 -14.01024576
-0.00023422 0.00027592 0.00007371
4.75604851 -8.37766892 14.40070058
-0.00019738 0.00010689 -0.00008309
-24.01471898 1.07885392 15.05400785
-0.00003042 -0.00006636 -0.00015784
0.88478629 -7.22011615 -28.55768593
-0.00014327 0.00006961 0.00008018
12.36388655 -7.83808920 12.21817004
-0.00015363 -0.00000349 -0.00000078
15.18255082 8.28153168 20.24299458
-0.00000285 -0.00009068 -0.00005807
-15.00537127 -11.36311803 2.48544007
0.00015773 -0.00035089 0.00008510
3.69496534 -2.06835021 -10.95197906
0.00013859 0.00022787 0.00011454
-15.82905072 7.69339502 16.60226667
0.00026689 0.00014744 -0.00025405
-14.72501345 2.30244039 8.98627710
0.00006314 -0.00016287 0.00030751
-10.15553125 -9.60563056 -1.12250843
0.00023672 0.00012466 -0.00031369
19.89822329 -9.99605146 -6.16411994
0.00019963 -0.00022539 0.00004364
17.04453022 28.04947477 17.15441372
-0.00004519 -0.00013346 0.00000670
28.62195914 -12.90095469 -2.12768009
-0.00020368 -0.00005094 -0.00012417
28.35369503 -0.48464004 24.66179979
0.00013265 -0.00001618 -0.00019584
-10.04172613 -3.47273357 -1.35885450
0.00005209 -0.00029862 0.00014251
-1.23536552 35.12165807 3.59890356
0.00007390 0.00007218 -0.00005342
-0.45045060 -8.74364722 7.91313803
-0.00033613 0.00062546 0.00022992
-12.01162345 17.56648091 -20.57027816
-0.00023192 0.00010472 -0.00009968
40.32746223 -26.17960801 -5.08594588
-0.00020921 0.00012879 0.00021180
3.19307387 5.74122026 10.35329701
0.00001528 -0.00002236 -0.00011767
3.45154670 28.15453098 -7.70923323
0.00008843 -0.00033489 -0.00012075
33.87600219 4.81954696 -10.22960247
-0.00005685 -0.00016139 0.00007255
-8.76117331 11.43760819 -7.55475333
0.00001690 -0.00001082 0.00014850
-12.99955732 -16.89618868 5.44410734
0.00007133 -0.00039921 0.00010911
-4.98062961 13.80120146 -1.39010241
-0.00027613 -0.00000730 0.00036452
-27.92300710 -6.18628397 9.36321071
0.00025914 0.00000777 -0.00001873
7.00694804 -29.92237468 6.04020373
0.00024288 -0.00012665 0.00021033
15.81753687 0.64224022 0.61038052
-0.00002310 -0.00022772 -0.00027784
-13.22415129 6.11669759 -2.39086584
0.00002761 -0.00020438 -0.00016485
-25.35367357 -5.64656198 -22.32720730
-0.00000289 -0.00040192 -0.00004898
8.85744774 -11.27985149 14.62924084
-0.00003457 0.00035685 0.00007320
11.64808737 -1.40328023 11.17933153
0.00009588 0.00024924 -0.00004318
-42.06478095 -2.18498354 19.82978798
0.00030674 -0.00032135 0.00009786
-38.32968177 18.51053355 13.62043185
-0.00026286 0.00005800 -0.00019004
-15.90969488 -14.91984856 9.42921347
0.00005315 -0.00010717 -0.00020199
0.21288183 3.35453630 0.09997158
-0.00007078 -0.00022147 -0.00016836
16.31099137 20.31232385 5.86810561
-0.00136873 -0.00060198 -0.00006907
14.23236382 20.64941982 8.00369656
-0.00027056 0.00018620 0.00069137
14.24235732 0.80443441 -34.53670912
0.00014306 -0.00019125 -0.00084781
16.04625577 2.93321331 -34.94586291
0.00020023 -0.00054876 -0.00115609
-2.05789869 -15.44805199 16.99850743
-0.00039934 0.00040290 -0.00045569
-1.97727319 -14.48422081 14.12344239
0.00034682 0.00017949 -0.00026210
7.65222578 11.96588807 20.21516390
0.00009685 -0.00024993 0.00018763
8.58465202 14.80814215 19.81923121
-0.00034400 0.00000940 0.00006462
14.55566223 9.30458557 13.45934632
0.00073903 -0.00024942 -0.00005447
12.62590795 7.33540540 12.17038021
0.00073853 0.00038802 -0.00008813
-3.67401786 23.59899499 -3.63180555
-0.00030208 0.00045117 -0.00015106
-4.41752714 26.36387090 -4.11431245
-0.00063354 -0.00039046 -0.00074908
-19.85450871 -6.83238691 0.04673519
0.00060539 -0.00025248 -0.00032654
-19.24444841 -9.25188324 -1.53676377
-0.00017803 0.00009634 0.00079987
-0.54738487 -12.35851444 -13.27420141
0.00006589 -0.00008809 -0.00081226
-2.62527281 -14.64068226 -13.76418312
-0.00007218 -0.00046131 -0.00076030
29.59756596 -0.42457421 -8.87296647
0.00020689 0.00024477 0.00012157
31.59078464 0.27978551 -6.63599951
-0.00047618 -0.00021309 0.00018004
-10.26591058 11.03566243 -21.90361394
-0.00007030 0.00050966 -0.00026859
-9.25552719 10.87252970 -19.02362551
0.00055303 -0.00079571 -0.00002225
-4.58447063 7.12019932 -17.36541924
-0.00033143 -0.00034179 -0.00064506
-2.75159311 8.60651148 -19.18272262
-0.00100279 -0.00004825 -0.00008267
3.31331316 4.53253223 7.38729923
0.00036815 0.00047514 0.00030609
3.56663479 5.84193636 4.83491394
-0.00026801 0.00037572 -0.00067044
16.59326392 -15.73369985 -13.23911214
-0.00073754 0.00044985 0.00028987
18.69774452 -17.65066203 -13.53833389
-0.00045565 -0.00027781 -0.00023629
-16.81099813 -23.76229067 6.99759541
-0.00074055 0.00034279 0.00010621
-18.60983838 -24.13370741 5.00699633
-0.00052431 -0.00016389 -0.00067661
11.31559718 22.97578455 20.69992969
-0.00057093 -0.00014880 -0.00045513
10.65009136 25.85053263 20.52397117
0.00084495 -0.00002950 0.00073477
-3.29991921 -0.47330947 -19.16081140
0.00038509 -0.00157307 0.00000028
-5.50002648 -1.46980329 -20.95007739
0.00121510 -0.00105043 0.00084875
4.96917095 10.75871998 26.66149223
0.00002522 -0.00009854 0.00014417
1.98499311 10.04618156 26.54258601
-0.00021527 -0.00003116 0.00021536
10.10294782 18.73213460 -26.93483998
-0.00065128 -0.00038588 0.00015849
7.46698101 19.25840263 -27.68464555
0.00052709 -0.00079510 0.00043177
-28.01105642 8.10255120 1.58186003
0.00080204 -0.00025226 -0.00043893
-27.91058663 10.40132460 -0.35208970
0.00047812 0.00036033 -0.00009244
-15.18187746 1.87469567 1.98534073
0.00048411 -0.00052092 0.00034970
-13.92396957 4.10488587 3.30217720
-0.00003786 0.00089773 0.00071368
-0.31119168 -4.33564144 -4.63898388
0.00016728 -0.00008891 -0.00046794
-1.77083700 -3.03631846 -2.34736434
0.00025964 -0.00015287 0.00039398
12.59010377 11.24216772 8.53583664
0.00006918 0.00027367 0.00072772
13.86300816 13.91750510 7.84647392
0.00055453 0.00129380 -0.00071999
-25.90102557 -19.74044271 -18.67015334
0.00031859 0.00038572 -0.00060864
-23.02250203 -20.71849240 -18.18807065
-0.00148668 0.00070247 0.00119033
-5.05727907 -7.46027505 -7.52534953
-0.00018893 -0.00052909 -0.00034901
-6.13417734 -4.76563534 -7.40575460
-0.00066687 0.00111636 -0.00034498
22.77612444 7.56091021 21.02564843
0.00001334 0.00069475 -0.00100895
24.72156398 6.01816271 19.43510925
0.00040728 0.00061787 0.00006613
-25.31097354 2.25159214 11.89395877
0.00036031 -0.00009457 0.00035358
-25.09050714 2.69718253 9.20607664
0.00037030 -0.00001123 -0.00046960
3.57986681 -3.46934559 2.04366759
-0.00131010 0.00052439 -0.00082464
3.62006165 -5.65131551 4.07839552
-0.00105628 -0.00037145 0.00049969
-19.02331168 13.79973645 -12.22586881
0.00003805 -0.00030058 -0.00008999
-18.38669110 11.66155459 -13.74569087
0.00064796 -0.00049508 0.00003644
5.92759546 -6.94704683 14.38367617
0.00008898 -0.00022453 0.00017035
3.54928505 -8.23689072 15.82819952
0.00039172 -0.00076079 -0.00093442
-24.27673670 0.45715578 16.77509071
0.00094644 -0.00023667 0.00016689
-22.66089119 2.29752961 15.03553562
0.00129241 0.00056158 0.00024096
-0.37956960 -8.59421336 -28.63746968
-0.00025156 0.00074794 -0.00001208
2.20551675 -7.51985360 -27.24086917
-0.00064772 0.00028851 0.00052195
11.87607017 -9.47486038 13.02143549
0.00049474 0.00019382 -0.00098772
14.00948077 -7.16765841 13.02381461
0.00015673 0.00093836 0.00043199
16.80725377 8.48343734 21.24364365
-0.00029964 -0.00043562 -0.00100716
15.52658217 6.75727808 19.35835676
-0.00051934 0.00061685 0.00091125
-14.30083664 -11.07549525 4.16923612
0.00015612 0.00026413 0.00057564
-13.91490623 -12.75105107 1.97414952
0.00029131 -0.00005810 -0.00026246
3.90613942 -2.14205012 -12.82377181
0.00025768 0.00006795 -0.00016386
2.02966265 -1.41128291 -10.64163257
-0.00000071 -0.00059043 0.00033670
-15.02996016 9.22188699 16.02307864
-0.00011031 0.00070156 -0.00002809
-15.08172246 7.36046841 18.21305016
-0.00039898 -0.00086143 0.00001581
-14.62158127 3.11658931 10.66199841
0.00106295 -0.00016373 -0.00034403
-14.16419079 3.32617762 7.62136735
-0.00014569 0.00059368 -0.00088503
-11.64760605 -10.34280705 -1.93474346
-0.00101669 -0.00074282 -0.00040883
-10.88887876 -8.51354292 0.19530833
0.00054488 -0.00037643 0.00012945
19.62992473 -10.06525686 -4.36215008
-0.00042022 0.00073625 -0.00060823
20.07299177 -11.73244029 -6.78209405
0.00045175 0.00036404 -0.00124405
18.33261722 29.13745915 16.30751699
-0.00067699 -0.00032396 -0.00060834
16.69907404 26.64179441 15.82597038
-0.00027490 0.00043255 0.00097097
28.35804334 -13.75303336 -0.49771181
-0.00013211 -0.00073431 -0.00057970
27.83466372 -14.01341647 -3.32665049
-0.00033342 -0.00031857 0.00016320
28.12588143 -0.97258527 22.86928642
-0.00034109 -0.00014979 0.00050809
26.93168092 0.78705039 24.66946931
-0.00020999 -0.00000008 0.00127438
-11.01019656 -4.50390750 -0.15000612
0.00033974 -0.00057975 0.00039425
-9.06131847 -2.30684784 -0.25321993
-0.00026809 -0.00029988 0.00040873
-1.23389041 36.27920190 5.14990281
0.00006022 0.00058126 -0.00054166
-2.05129311 36.18160643 2.25521675
-0.00004433 0.00063996 0.00016672
1.05903783 -8.29898908 8.79859571
-0.00048825 -0.00107765 -0.00048961
-1.90883410 -7.81373517 8.65725403
-0.00108935 -0.00005158 0.00068592
-13.83047397 17.14926092 -20.19306263
0.00066739 0.00102698 0.00036692
-11.13696088 18.29180031 -19.12166068
-0.00042925 -0.00014494 0.00002803
39.62483205 -24.71050350 -5.97600951
-0.00042612 0.00074405 0.00003787
39.08508539 -26.66408767 -3.92908339
0.00035012 -0.00013810 -0.00013034
1.84441221 6.98092563 10.18212711
0.00037991 -0.00003293 0.00008739
3.10898497 5.16998714 12.07126663
-0.00003135 -0.00036235 0.00035351
4.16267156 29.75037622 -6.96322299
0.00036457 0.00007430 0.00049231
5.01933392 27.07385923 -7.73872449
0.00044713 0.00106280 -0.00073798
35.17534490 3.80086903 -9.42921074
0.00039184 -0.00023682 0.00034507
32.75200525 5.58674110 -8.91395280
0.00056155 0.00072155 -0.00015427
-7.39246975 12.43459957 -6.90623454
0.00033743 0.00036213 -0.00040881
-9.14497493 10.72386013 -5.91953733
0.00083707 0.00106814 -0.00024586
-11.68086928 -15.92785761 4.72344746
-0.00022348 0.00057144 -0.00074128
-13.92252127 -16.00685354 6.80520467
-0.00033905 0.00022862 0.00053832
-6.86689309 13.88909290 -1.31443466
-0.00058896 0.00030617 0.00005728
-4.31457010 15.22697361 -0.48239026
0.00102901 -0.00032043 0.00018386
-29.52962404 -5.69863062 8.57597223
-0.00089820 0.00077402 -0.00066210
-28.22034657 -6.20229401 11.17159228
0.00061467 0.00000318 -0.00020451
6.73608274 -28.21852010 6.73957500
0.00015864 0.00079311 0.00013573
6.14458170 -31.17086716 7.25354501
-0.00005392 -0.00031744 0.00058694
16.62321599 1.61018530 -0.80233778
-0.00031539 0.00030174 0.00053013
14.85233589 1.80625485 1.50156292
-0.00008047 0.00092730 -0.00090707
-13.79048901 5.62266711 -0.70771441
0.00004177 0.00037565 -0.00032585
-11.69964917 7.14376657 -2.17432248
-0.00064725 0.00060426 0.00047720
-26.17863057 -4.64513759 -20.96095090
0.00052066 0.00084324 0.00082340
-23.55482324 -5.45326209 -21.98792119
0.00036397 0.00097995 0.00070626
7.22506440 -10.53610536 14.58740397
0.00020127 -0.00011806 -0.00006747
9.38224797 -11.03227402 16.34341104
0.00008577 -0.00011034 -0.00117992
10.66831125 -2.51611039 12.22788452
0.00080795 0.00005172 -0.00014040
10.45512205 -0.46329837 9.98124103
-0.00070838 0.00133497 -0.00019654
-41.62041571 -0.62105142 18.89271319
-0.00050528 -0.00005027 0.00028760
-43.87753579 -2.47724607 19.30816101
0.00071815 0.00009750 0.00010663
-36.86559309 17.46543454 13.09334627
-0.00104255 0.00011658 -0.00046082
-37.96096564 18.77184002 15.44701760
-0.00011931 0.00060510 0.00071447
-14.82264918 -14.99846006 10.98275060
-0.00014492 0.00051467 -0.00011788
-17.44855806 -16.08784899 9.66007423
0.00017882 0.00010372 0.00013128
-0.18734901 3.44139523 1.94228733
0.00002703 -0.00011998 0.00142250
-1.41168991 2.80674747 -0.50032411
-0.00007611 -0.00027499 0.00055228