First atomset in SCAN330 file ../mddata/s0018/md054.r
-19.97096442 3.37621130 -24.31247529
-0.00019077 0.00015408 0.00002250
-2.96270959 8.08258405 6.77368962
0.00033610 -0.00032114 -0.00022086
-8.12798166 15.17430663 -6.35521362
-0.00010996 0.00026445 0.00027378
-27.41101485 -7.73797721 2.38042535
0.00038989 -0.00002478 0.00045351
7.12927467 -4.76645384 -19.28173666
0.00030642 0.00006631 -0.00003461
-7.26601255 4.52047709 2.77887485
0.00005303 0.00014346 0.00026478
-6.09791884 -10.43417498 12.33649081
0.00026632 -0.00010028 -0.00017178
9.39414888 5.76047714 22.27466483
0.00017683 -0.00020440 0.00006790
13.38023422 -13.83824874 -12.56517919
0.00004063 -0.00001638 -0.00000532
4.35675772 -8.55554383 11.44382335
0.00010613 0.00001140 -0.00024857
0.69920536 13.29048323 -7.44559808
0.00007757 0.00016539 -0.00022837
11.23880358 -11.12514801 -5.65742308
-0.00012136 -0.00000579 0.00002779
14.11604501 -8.92139698 -21.52794130
0.00017369 0.00033938 0.00019613
-2.65587089 10.11875171 -25.78795141
0.00006673 -0.00041112 -0.00011292
9.96228462 7.10191064 3.55897680
0.00041126 0.00022915 0.00015153
-2.75068917 0.91385734 -0.91754520
0.00021729 0.00004054 0.00017004
24.01294640 -5.01604673 12.26275901
-0.00001509 0.00001333 0.00008637
-6.14933533 6.47017215 12.67087414
-0.00019336 -0.00002203 0.00045520
-4.53481456 -2.41014268 -20.34698253
-0.00004550 0.00012464 -0.00024190
12.58504845 3.08775861 -8.08018198
-0.00023794 -0.00042450 -0.00019818
1.66812678 -10.32807188 -0.72045321
0.00015235 0.00023965 -0.00050884
10.16813072 -3.34360667 -3.87672297
-0.00013031 0.00021812 -0.00014565
-17.32806349 -18.00509309 -5.23764972
-0.00018231 -0.00004403 0.00001805
-5.33173528 22.82645311 -8.10466903
0.00011948 0.00010640 0.00000377
-2.43190376 7.28114974 -30.79230282
0.00028830 -0.00036382 0.00000588
35.09819007 -21.83184500 20.04905162
-0.00058163 0.00025042 0.00009057
5.77696327 4.11406132 3.76260623
0.00018143 -0.00043190 0.00008230
25.48036906 21.90401544 -2.34948733
-0.00035374 0.00006337 -0.00002103
-2.54656118 0.37023626 -16.78322235
-0.00043105 0.00032004 0.00003558
2.05796947 -1.84275169 -14.63576294
-0.00010038 0.00031380 0.00041866
7.30343741 13.93135033 22.12313718
0.00003567 0.00001030 0.00013337
-2.32719252 -19.58809656 2.98745862
0.00012495 -0.00002634 0.00002676
10.16334925 -15.55625975 -8.15597746
0.00022613 0.00004342 -0.00007602
0.88628968 -16.10339272 1.71288316
0.00018419 -0.00037095 -0.00017902
-4.42026957 2.19600282 11.06740742
0.00028505 -0.00002654 -0.00029097
28.13130337 25.51689471 -12.10380569
-0.00004375 -0.00012016 -0.00015351
28.80368420 -3.69540044 18.30831746
-0.00033193 -0.00001325 -0.00003971
-24.28349837 -9.79903597 -17.42589034
0.00002302 -0.00011358 -0.00036669
8.36080331 -11.63709877 3.43302231
-0.00000108 -0.00008497 -0.00011673
-20.01626349 10.75703276 -19.09673549
0.00005705 -0.00007716 0.00005035
8.29088211 16.91229487 8.90788793
-0.00005653 -0.00004239 -0.00007467
2.02866014 -5.76653552 4.80363801
-0.00001416 -0.00008762 -0.00005914
-16.89261515 -0.26728702 -17.56415976
-0.00012835 0.00016865 0.00009184
0.73363828 -5.35748664 -0.13556896
0.00003625 -0.00005567 -0.00020091
-7.09873031 -2.13130609 9.61681674
-0.00023384 0.00001937 -0.00003926
10.04835572 20.95174944 -11.20992461
0.00004999 0.00015155 0.00002981
-0.47870509 -1.50751508 -6.92127584
-0.00001657 0.00013626 -0.00017231
-8.43374876 8.97286020 4.77396050
0.00032733 0.00002947 -0.00017536
11.64807033 -0.02948985 -15.81380943
0.00004715 0.00011205 -0.00000404
12.94120609 5.08877767 7.64671103
-0.00020870 -0.00009176 -0.00007002
16.29261076 31.08745320 21.64429927
-0.00006673 -0.00011145 -0.00034652
14.23493235 -0.06287853 3.32276624
-0.00022997 0.00006445 0.00001958
-16.20277670 -23.28075308 15.49211567
-0.00017219 -0.00007741 0.00003283
-11.27209700 -36.62431980 -0.85268658
0.00019739 0.00005620 0.00007753
1.55682310 3.15246315 15.32502409
0.00002026 -0.00000379 0.00009997
-3.81040513 -6.60091864 -13.56801610
-0.00007609 0.00024548 0.00035962
10.20339623 17.63747228 23.77014567
-0.00015790 0.00030457 -0.00005724
6.17178620 13.47700311 -6.83402412
-0.00016304 0.00008336 0.00009286
-11.62366604 13.43027023 7.27628805
-0.00006376 0.00003614 -0.00014633
16.85748155 25.80415036 -4.21439589
0.00001164 0.00002375 0.00029985
-21.09847782 6.18186375 -15.61013377
0.00003208 0.00021121 -0.00026252
-3.18741926 -8.42417076 -3.46970030
-0.00010594 -0.00006764 0.00002438
-1.13527761 -13.26080552 -11.54531057
0.00002447 -0.00019492 -0.00016194
-9.65316879 -3.64534650 -7.54826903
0.00018676 0.00003594 -0.00032434
-18.98847415 3.59250988 -22.70311427
-0.00093413 -0.00123744 0.00047404
-18.84906928 4.12979591 -25.59666312
0.00007750 0.00038421 -0.00021882
-1.46512416 8.44263634 5.74869188
-0.00065598 -0.00050013 0.00044090
-2.26058565 7.68196633 8.47185735
-0.00017789 -0.00049774 -0.00006296
-6.96245225 14.33328353 -7.44349307
-0.00079387 -0.00045054 0.00010491
-8.37343161 16.86928493 -7.08861996
0.00042435 -0.00015158 -0.00018888
-27.07399309 -5.99949821 2.67093271
0.00049474 -0.00030667 -0.00021773
-29.26995938 -7.93990181 2.12130583
-0.00101896 -0.00003346 -0.00090046
6.37809358 -3.06749668 -18.98052832
-0.00053167 0.00073277 -0.00013617
5.59596933 -5.72740237 -19.11195674
-0.00072808 -0.00028067 0.00046575
-7.53941130 5.79443179 4.09124142
0.00052874 0.00016474 0.00002394
-7.17973120 5.41369763 1.18979473
0.00002323 -0.00104231 -0.00023545
-5.56511184 -9.30703520 11.01213212
0.00035990 -0.00016673 0.00041889
-7.27095454 -11.62637917 11.51616299
0.00069385 -0.00040557 0.00008711
8.02425040 6.26033548 21.25678095
0.00003693 0.00025243 0.00007550
10.58201941 7.26845553 22.38684476
-0.00037818 -0.00015302 0.00090919
12.48596106 -12.46843998 -13.66354855
0.00031694 -0.00030890 -0.00005483
12.03415958 -14.07515491 -11.32149843
0.00007057 -0.00015565 -0.00049231
5.67053736 -8.07518288 10.41215206
0.00021252 -0.00052863 -0.00063790
5.34533554 -9.75599158 12.43714080
-0.00060664 -0.00019958 -0.00024615
2.33320112 14.11263928 -7.44325922
0.00025778 -0.00009944 0.00045528
-0.34119755 13.68076264 -5.92110171
0.00022489 0.00053151 -0.00029234
9.53377782 -10.64364778 -6.17731928
0.00036292 0.00114479 0.00085280
12.32565559 -9.92303317 -6.22030275
0.00040340 0.00021100 0.00007999
13.72987928 -9.16606006 -19.76308673
-0.00113832 -0.00045774 0.00004698
13.53245238 -10.27594540 -22.63610181
-0.00107610 0.00052514 0.00001465
-1.24060735 9.92063346 -24.67138494
-0.00035033 -0.00055855 -0.00046637
-2.85952152 11.99871128 -25.93596258
0.00092864 0.00052059 0.00011065
10.20988143 6.07499685 1.99642778
-0.00006378 -0.00007611 0.00028707
11.21074512 6.57998553 4.86495495
-0.00054952 -0.00036888 0.00091863
-1.24508239 0.27514400 -1.69847068
0.00008189 0.00065256 0.00038687
-2.37965239 2.17011210 0.42013077
-0.00081866 -0.00050562 -0.00021764
25.23482050 -6.32138297 12.57507062
-0.00016256 -0.00037542 0.00072678
24.10197148 -3.86782520 13.68442662
-0.00006392 -0.00041220 -0.00025786
-7.09301388 7.84966964 11.84894421
0.00035809 0.00000668 0.00100668
-5.30607812 7.13005328 14.08801758
0.00034276 -0.00078359 -0.00029478
-6.22015063 -1.76431133 -20.14153531
-0.00025430 -0.00012405 0.00007302
-3.66421443 -1.53453278 -21.67187070
-0.00013792 0.00051927 -0.00028333
12.37504650 1.87627052 -6.69887438
0.00033263 0.00017884 -0.00059249
14.46113690 2.90169475 -8.26595363
-0.00015692 0.00022977 0.00109602
1.50433760 -11.58554069 0.67695381
0.00023299 -0.00047959 -0.00004694
3.47247154 -10.67269468 -1.15473355
0.00012615 0.00031883 0.00058876
8.34937084 -3.47345961 -4.36979448
0.00020393 -0.00014277 0.00028832
10.35220844 -3.90999365 -2.08202209
-0.00036492 0.00000856 0.00023258
-18.86535524 -18.10753983 -6.39511367
-0.00045871 -0.00025829 -0.00026815
-15.87802425 -17.43384470 -6.18980741
0.00054029 -0.00119424 0.00018848
-5.53991244 24.16537150 -6.75770059
0.00068481 -0.00010371 -0.00061825
-3.73439307 21.82074235 -7.67548777
-0.00097451 -0.00055913 -0.00002060
-1.94991863 8.64967353 -31.93808639
0.00131157 0.00010675 0.00012474
-2.20398824 8.12789515 -29.13706424
-0.00073915 -0.00090828 0.00006788
34.48591685 -23.43325648 20.65520930
-0.00038502 -0.00044502 -0.00079794
34.50264388 -20.34110979 21.03656678
-0.00012152 -0.00040969 0.00047125
5.99853671 2.63006973 4.73973965
0.00057456 0.00056188 -0.00010344
7.26470721 5.24649044 3.89427850
0.00000651 -0.00066792 -0.00010069
24.76294025 20.61043254 -1.16714034
-0.00007592 -0.00000305 0.00019236
26.39829515 23.41275623 -1.59625189
-0.00061903 -0.00070185 0.00057910
-3.44758187 -0.71395579 -17.83691977
0.00016503 -0.00075093 0.00036379
-3.46760417 1.10278485 -15.36694832
0.00033534 -0.00046997 -0.00012947
0.53297970 -0.80040585 -15.13398590
0.00037304 -0.00027266 -0.00076466
1.51510307 -2.91068340 -13.18298275
-0.00041504 0.00002013 -0.00045576
7.42162635 12.95766071 23.62935699
-0.00032873 0.00059716 0.00018536
8.39966939 15.31245451 22.59485800
0.00015837 -0.00033613 -0.00101122
-4.04393936 -18.97891042 3.27021267
-0.00102064 0.00054671 -0.00022556
-1.78780691 -20.33807292 4.60644458
0.00027453 -0.00007539 0.00004179
11.39395712 -17.01797615 -7.90976025
-0.00053321 -0.00028298 0.00004531
10.97694766 -14.09935255 -7.41825731
-0.00001414 0.00047197 0.00014679
-0.25210490 -17.55530075 2.12872726
-0.00037688 0.00107713 0.00062117
2.12623961 -17.13105760 0.89449216
-0.00034795 -0.00027479 0.00015140
-4.84865301 3.96631413 11.49685750
0.00057263 -0.00067393 -0.00107403
-4.44487500 1.23985387 12.51400038
-0.00064191 0.00051443 -0.00066264
27.38784788 24.00701328 -12.90212689
-0.00003443 0.00075812 -0.00002129
27.66976332 26.78249770 -13.38087727
-0.00055894 0.00049536 0.00025264
29.15710548 -2.65986387 16.78069306
0.00053354 -0.00007980 0.00081562
27.58229013 -2.84417139 19.42688025
-0.00005901 0.00007670 -0.00079785
-25.47581708 -9.36763686 -18.86015332
-0.00048028 0.00053012 -0.00001027
-25.36125513 -9.54784901 -15.97765411
0.00027018 -0.00008481 -0.00092001
8.97484645 -13.34318265 2.96154661
-0.00024239 -0.00000695 0.00040472
6.66826832 -12.05382282 4.03795125
0.00047115 -0.00037704 0.00022356
-21.00297828 9.40813056 -19.78958170
-0.00067054 0.00012032 -0.00036121
-21.11455965 11.43718185 -17.82461898
-0.00012928 -0.00022354 0.00022463
8.90829819 18.27885996 9.91609028
-0.00057062 0.00036609 0.00039257
7.97446270 17.75968105 7.24591043
0.00086016 0.00023895 -0.00026972
1.39622974 -4.27916035 5.89359207
-0.00018945 0.00060090 0.00027984
1.18788097 -7.14797574 5.74087649
0.00049192 0.00054982 0.00016890
-18.13361876 -0.73417249 -16.29976836
0.00009691 0.00002154 0.00021061
-15.16548100 -0.03903978 -16.91011162
0.00061628 0.00073276 0.00000154
1.14179382 -7.16200864 -0.66486669
-0.00118492 -0.00016047 0.00025029
1.08275307 -5.32040900 1.63874393
-0.00010679 -0.00085181 0.00018683
-6.79591055 -0.44103344 10.23132032
0.00041781 -0.00067940 0.00067259
-7.99667737 -3.00870523 11.00667931
-0.00016774 0.00005124 0.00059742
9.39383794 22.21980201 -9.97514804
-0.00045490 -0.00075978 0.00141030
11.59739045 20.43219433 -10.27110788
-0.00030820 0.00064724 0.00027624
0.35993604 0.22091525 -7.13657890
0.00006497 -0.00038499 -0.00005893
0.28166832 -2.16092194 -5.25818962
-0.00091106 -0.00079379 -0.00001615
-7.04501060 10.00545847 5.27935741
-0.00014545 0.00045961 0.00023284
-9.04790040 7.96838124 6.26503676
0.00166579 -0.00034577 0.00092988
11.52116659 -0.30430487 -14.04306243
0.00043712 0.00046375 0.00028129
13.31190025 -0.67312693 -16.39011706
-0.00068564 0.00043733 0.00016639
12.26889702 3.40141717 7.80304120
0.00100995 0.00098719 -0.00058676
12.61268496 5.96493597 9.26362996
0.00002436 -0.00000980 -0.00008047
16.32991311 29.44642070 20.68004403
0.00070258 -0.00022423 0.00031896
17.74091950 32.11778327 21.39515498
-0.00034649 -0.00084631 0.00077339
13.46740957 -0.52313432 1.66001583
0.00040675 -0.00059149 0.00004954
14.95385845 1.69211425 2.93508599
0.00042825 0.00085244 0.00057723
-15.56428444 -21.92008636 16.48958354
0.00036749 -0.00042396 -0.00022140
-17.10466141 -22.48149905 13.98000528
0.00000593 -0.00016726 0.00031996
-9.80529059 -37.66826576 -1.31020595
0.00067200 0.00010989 -0.00024249
-11.96623756 -35.94260640 -2.37015620
-0.00020579 0.00113310 -0.00098780
2.60178954 2.89249473 13.76409408
0.00042850 0.00030035 0.00047604
0.17721986 4.31178400 15.02410123
0.00023924 0.00011762 0.00057119
-4.81121888 -5.22777614 -14.22011051
-0.00006073 -0.00088268 0.00025145
-2.46343596 -5.86056443 -12.53086257
0.00009587 0.00015293 0.00046237
9.20893612 18.21511565 25.23621509
0.00028457 -0.00064973 -0.00007736
11.77294153 16.92566026 24.44363696
0.00018713 -0.00050762 -0.00019553
6.07037390 14.74185874 -5.42712299
0.00046167 0.00041418 0.00012072
5.44514391 12.00795335 -5.86674040
-0.00052457 -0.00015470 0.00035377
-12.79642825 14.61941426 8.00131673
0.00019266 0.00027190 0.00072375
-12.51893316 12.56838759 5.98103310
-0.00020789 -0.00014330 -0.00007282
15.19436283 25.33860873 -3.44930320
-0.00010009 -0.00007657 0.00017544
18.04908047 25.21869140 -2.87959739
0.00021040 -0.00004415 -0.00048558
-20.92637825 7.92842119 -15.14130065
0.00028580 -0.00031137 -0.00045927
-20.13330695 6.10602662 -17.20519706
0.00084193 0.00121708 0.00004846
-2.55850408 -7.33052119 -2.20373490
0.00003238 -0.00049324 0.00014819
-4.95724586 -8.02360080 -3.83754508
-0.00009428 -0.00051512 -0.00044773
-2.64306773 -12.31109667 -11.98901344
-0.00040516 0.00051554 0.00003815
-0.07811247 -12.04995010 -10.53376713
0.00012467 0.00007920 0.00008182
-8.45595898 -2.26658273 -7.25931638
-0.00100250 0.00036319 0.00049051
-11.20398256 -3.55272423 -6.39741478
-0.00088270 -0.00019697 0.00134933