First atomset in SCAN330 file ../mddata/s0024/md028.r
-9.57851108 -0.99320184 0.22932630
-0.00008056 -0.00021325 0.00006489
-3.61749045 -0.69547163 -1.20327064
-0.00002539 0.00002003 -0.00003219
-11.22118087 -33.78219566 -8.56906966
0.00017341 -0.00009293 -0.00011830
5.79239408 5.77608258 -15.38154177
0.00005747 -0.00017302 -0.00004064
12.62412308 -4.29821262 10.57776820
0.00021742 0.00004019 -0.00035251
5.92774734 -5.74157117 15.02304447
-0.00001990 -0.00023098 0.00019643
-20.84585446 -10.65564446 -15.94720646
0.00020538 0.00024746 0.00000579
2.31985986 -8.20808801 -11.16703139
-0.00031813 -0.00011109 0.00006056
-1.64025933 13.51693378 -8.48446420
-0.00011094 -0.00009026 0.00026195
5.65315504 -6.01754364 -16.83074727
-0.00024381 0.00010056 0.00012381
-4.59746083 -18.36002263 29.40836606
-0.00009739 0.00008205 -0.00017480
-5.60166453 -3.11838320 2.81743353
0.00000770 0.00004860 0.00010165
-6.25596544 -25.66378592 7.94662201
0.00023614 -0.00006522 0.00003882
-21.53034394 0.35342763 15.82184846
0.00020068 0.00010000 -0.00007918
21.56203399 6.63420858 -25.76893816
0.00007839 0.00001792 0.00001205
7.13428634 16.44702290 20.10510366
0.00007838 -0.00005909 -0.00009767
15.00630482 -23.40866594 -4.58595742
-0.00028383 -0.00040189 -0.00004328
-24.69302167 32.47041664 4.65348106
-0.00017942 0.00023154 0.00042877
-15.22587648 -8.33501185 10.78208118
0.00020642 0.00056754 -0.00014190
2.81468208 -34.22781784 2.23613981
-0.00013293 -0.00014336 -0.00039117
10.89483949 7.88463153 8.24173600
0.00067503 0.00027570 0.00005798
-5.58687671 9.79361919 8.45933061
-0.00021797 0.00018465 -0.00026221
3.92397131 -13.94533041 10.77253318
-0.00049281 0.00004236 0.00009112
-1.58975153 20.61239176 9.85259483
-0.00024256 0.00021327 -0.00035776
11.14655039 5.40116787 24.31472883
0.00024387 -0.00013591 -0.00011866
10.47862392 2.43300014 12.65318856
0.00000614 -0.00019247 -0.00013070
26.74242626 6.33448091 -19.99321490
-0.00010904 -0.00001123 -0.00007011
-2.76597140 14.49515434 -3.36578538
0.00023971 0.00009273 -0.00009509
6.03644082 5.23392930 -1.40428826
0.00003155 0.00008716 0.00005606
-6.58706377 -15.13883075 -0.19046782
-0.00011126 -0.00000742 0.00028703
-7.04571866 -16.22711821 13.57899763
0.00009193 0.00032786 0.00031604
5.39551604 -11.75800031 -3.51262509
0.00022927 -0.00028632 -0.00022186
7.29597687 -12.89266828 14.82536578
-0.00026734 0.00010318 0.00035387
8.41764892 -11.69340394 29.18547078
0.00021851 -0.00013221 0.00030960
1.71008597 -1.70956679 2.94906261
-0.00010353 0.00008489 0.00027236
-6.49704048 -8.72568498 4.60756326
0.00031738 -0.00012901 -0.00009091
-19.74227929 20.88515759 -1.50385706
-0.00012892 -0.00037905 -0.00012999
16.91347823 5.18083474 -4.80114663
-0.00001410 -0.00017593 0.00014446
-3.11152078 12.82948614 1.43308502
-0.00014403 0.00015607 -0.00018584
5.89633204 0.92208674 -4.16881989
-0.00006160 0.00020404 0.00027088
5.13205920 25.23573023 11.04849870
-0.00014018 -0.00005040 -0.00013582
-9.72336964 -10.68015310 -13.26470775
0.00005387 0.00027587 -0.00024051
-9.95717328 4.20049826 -17.55943027
-0.00017543 0.00022956 -0.00019418
0.66812827 11.00951307 -1.97604308
0.00003510 -0.00029046 0.00026870
-1.96647089 3.88275475 -8.47057566
0.00003527 0.00021168 -0.00015221
-1.32832361 20.56210202 -5.07558221
0.00002856 -0.00017563 0.00035853
0.20756876 -6.71052849 28.09912023
0.00007820 -0.00006278 0.00004277
-11.89113568 -8.88089147 -1.14332789
-0.00000570 0.00003069 -0.00004717
-14.87560631 10.10188205 0.83823359
-0.00011175 0.00003069 0.00021888
13.01587557 -6.41620969 -5.59799037
0.00029523 0.00007126 0.00014297
-13.80003688 -3.84590605 2.96470634
-0.00028318 0.00037374 -0.00026007
22.15614849 2.45844364 -37.51083019
0.00028558 -0.00003227 -0.00002562
-7.90009906 1.46342501 -11.62212879
-0.00029209 -0.00002352 -0.00012068
10.06981241 -24.28791530 16.17212090
-0.00007056 -0.00036877 0.00004163
21.54482011 -20.91017493 2.23073092
-0.00014980 -0.00017305 0.00018785
-2.94122247 -5.01211370 -32.62631165
0.00001664 -0.00019929 -0.00017257
-7.76804506 -3.46339773 -8.83060344
0.00029619 -0.00005292 -0.00020358
21.22139582 -9.07107662 7.99789984
0.00012264 -0.00002048 0.00008183
-1.42037194 8.72763097 -10.06199396
0.00028068 0.00003365 0.00015733
10.50473346 -0.07086268 -15.95515975
0.00001010 -0.00012067 0.00023003
16.48833798 -6.63610796 -2.05764637
0.00038536 0.00007946 0.00023682
11.22889960 7.36772827 -10.22408362
-0.00010913 -0.00024540 -0.00016493
-11.36053013 -8.24943555 28.94385961
0.00012489 0.00016273 0.00025195
3.23068914 -25.40210762 8.04156719
-0.00056693 -0.00004922 -0.00005844
-8.38673979 -2.00722184 1.29131394
-0.00028854 -0.00032712 0.00047243
-11.08527539 -1.97066489 0.58587551
-0.00047036 0.00029045 -0.00069177
-4.35904177 -1.37957951 0.40013125
0.00035487 -0.00072943 0.00076675
-5.00161513 -0.42438037 -2.48589516
-0.00006270 0.00064714 -0.00032816
-12.67774722 -34.84543822 -9.17254919
-0.00139166 -0.00101437 0.00050827
-10.07518114 -33.83247363 -10.04401308
-0.00069275 0.00059152 -0.00049661
5.83275533 4.21976325 -14.51066586
0.00038259 -0.00075250 -0.00014685
5.01013239 6.82257787 -14.11287867
-0.00110507 0.00006816 0.00059510
13.42164142 -4.47783508 12.16386146
-0.00010655 -0.00036350 0.00018239
11.90968846 -5.91188283 9.97033007
0.00093014 0.00024622 -0.00005972
5.47957777 -4.06472719 15.52713490
0.00099515 -0.00040807 0.00016888
6.15138890 -6.50372046 16.66212369
-0.00028708 0.00076415 -0.00107067
-20.62463296 -11.13436614 -17.71753133
-0.00018321 -0.00043850 -0.00057620
-22.66603210 -10.23700625 -15.94385470
-0.00054792 0.00068996 -0.00070163
3.75775341 -7.35481142 -10.32397113
0.00118060 0.00003859 0.00057220
2.76891511 -8.87539941 -12.83155910
-0.00013158 -0.00075276 0.00015962
-1.45989163 11.65511147 -8.77665241
-0.00051431 -0.00041251 -0.00031221
-0.03590260 14.15838067 -9.15251280
-0.00012829 0.00006816 -0.00075711
7.05591817 -6.99416492 -15.96001182
0.00019706 -0.00081280 -0.00038456
4.31804935 -7.17896933 -17.26100456
-0.00014473 0.00039610 0.00046981
-3.77451177 -19.39121974 30.71273585
0.00000781 -0.00032882 0.00062500
-6.28030339 -18.98624632 29.35732793
-0.00020787 0.00018532 -0.00014177
-5.71743400 -4.98963551 2.77476971
0.00044320 -0.00000363 -0.00016285
-5.82932278 -2.88689419 4.73693926
-0.00012522 -0.00009728 0.00001336
-7.54833509 -26.73865747 8.75627196
-0.00096620 -0.00023287 -0.00093166
-4.60247945 -26.22321040 8.65248117
-0.00014678 0.00042820 0.00026749
-20.36402021 1.01647290 17.21067085
0.00051268 0.00000916 0.00011012
-22.70527837 -0.79536077 16.62700178
-0.00038647 -0.00018391 0.00008193
21.34895477 5.74855171 -24.13662911
0.00016737 0.00012883 -0.00055264
20.01849548 6.49486797 -26.97345165
0.00025056 0.00066331 -0.00021797
6.49437793 17.55703409 21.35923808
-0.00035531 0.00035528 0.00025885
6.32611546 14.74385371 20.38797320
0.00006872 -0.00002587 -0.00106436
15.75838161 -21.70002674 -4.65746582
-0.00053324 0.00066676 -0.00010720
14.26890258 -23.63883254 -2.90073776
-0.00061079 -0.00062860 -0.00011461
-22.97372189 31.78907696 4.63719090
0.00026647 0.00118330 0.00000079
-25.97585106 31.15330382 4.49849111
-0.00119218 0.00054515 0.00031152
-15.43146343 -10.21983201 10.75678284
-0.00049399 -0.00073016 -0.00000321
-15.09901366 -7.95025381 12.60535791
-0.00049397 -0.00015999 -0.00049018
2.00565251 -34.87097074 0.71431335
-0.00049915 0.00053940 0.00050403
4.43067791 -34.95550810 2.13056974
-0.00043966 -0.00024693 -0.00101936
9.29320730 6.96532598 7.97327274
0.00070265 -0.00037242 0.00013948
11.11425409 7.60163110 10.02816083
0.00009553 -0.00019830 -0.00016237
-5.52706232 8.04213200 8.05026494
0.00009332 0.00084760 0.00068122
-4.21671465 10.39511700 7.39622061
0.00097707 0.00111422 -0.00072211
2.42459634 -14.01016932 11.89295818
-0.00030373 0.00000965 0.00035108
3.22098490 -12.78908250 9.45685293
0.00020698 -0.00037074 -0.00018800
-1.63749444 19.71098538 11.38052028
0.00050833 -0.00065652 0.00093499
0.30054013 20.99059936 9.44222606
-0.00025800 -0.00003812 0.00030883
11.59701198 5.08504653 26.09231119
0.00050171 -0.00001794 -0.00056531
12.27831303 4.39829705 23.31875706
0.00074815 0.00020073 -0.00021046
9.02871671 2.08681816 11.50546009
0.00075558 0.00081003 -0.00014294
11.89494726 1.52630541 11.86714345
-0.00101624 0.00036661 -0.00028931
25.57935923 4.96776873 -19.91657009
0.00011228 -0.00019378 -0.00063639
27.95628229 6.28042317 -18.50870549
-0.00005053 -0.00061108 0.00075460
-4.41318100 15.34118756 -2.89359412
0.00003367 -0.00008518 -0.00009769
-2.41363952 14.44928619 -5.20518421
-0.00040290 0.00019788 0.00032219
7.80163956 5.28219850 -0.82217502
0.00054344 -0.00015001 -0.00074130
5.06501835 5.18921511 0.20572837
0.00045674 0.00001680 -0.00086995
-5.31646921 -13.78642149 -0.50745518
0.00028166 -0.00137872 0.00008201
-6.76615305 -14.86400506 1.65251844
0.00099235 -0.00023247 -0.00032290
-8.84680465 -15.99732624 13.23401300
0.00040795 0.00041650 -0.00068518
-6.01987994 -14.84564383 12.91515769
-0.00010202 -0.00113790 -0.00005417
6.13814746 -13.48076524 -3.30862905
-0.00069035 -0.00035671 0.00037670
3.71611169 -12.11285037 -2.91298937
-0.00081030 -0.00017509 -0.00014867
6.08434868 -13.17423839 13.41334259
-0.00018713 0.00056416 0.00000870
6.09602493 -12.25943190 16.16261405
-0.00002384 0.00067763 0.00003403
9.25132312 -13.13838749 30.25471212
0.00076826 -0.00004184 0.00076232
8.61426154 -12.36356862 27.39784645
-0.00009082 0.00055685 -0.00071174
2.29472889 -1.94927369 1.13868886
-0.00018363 -0.00006919 0.00020449
0.49610034 -0.38368672 2.80495112
-0.00059075 0.00012293 -0.00110145
-5.24324909 -8.44212768 5.91721482
0.00031679 -0.00014001 0.00175931
-5.34244254 -9.51394542 3.45215803
0.00047934 -0.00046909 0.00007083
-18.99472079 22.49418903 -2.11907519
0.00047067 -0.00066259 -0.00014840
-21.20929388 20.47866337 -2.54658460
0.00094457 0.00092408 -0.00088623
16.38733127 6.15770168 -6.25825201
0.00061476 0.00044777 0.00034319
16.57588179 6.48504118 -3.55541575
-0.00033751 -0.00036476 -0.00090456
-2.39935256 13.48410951 -0.05502116
-0.00030958 -0.00057955 -0.00008072
-2.09393262 11.50007756 2.20492990
0.00011409 -0.00085206 -0.00064870
7.34162970 0.25703889 -5.10089506
-0.00121730 0.00025032 -0.00038683
6.07312132 2.65304030 -3.52700451
-0.00041709 -0.00019353 0.00093335
4.61910095 23.92011990 9.82213100
0.00075854 0.00013973 0.00062940
4.13261410 24.98550896 12.60169224
0.00051052 0.00014908 -0.00066854
-10.43097272 -9.68027711 -14.60738122
0.00053705 0.00024869 0.00066595
-8.24689751 -11.57000408 -14.06002290
-0.00030205 0.00018014 -0.00093527
-10.91055476 5.73649149 -16.84921063
-0.00061834 -0.00025078 -0.00034103
-10.85837592 2.61674981 -17.11917803
0.00011620 0.00011648 0.00044673
-0.25149626 9.51501598 -1.90260108
-0.00013499 0.00030852 0.00010700
-0.54372207 12.22977316 -2.59358215
0.00029624 -0.00057163 0.00020634
-3.26937598 4.14732561 -7.39245596
-0.00039314 0.00004231 -0.00008634
-0.84283838 2.59825954 -7.87516915
0.00015367 -0.00004593 0.00016348
-2.33203025 21.13272927 -3.71119942
0.00002286 -0.00105659 0.00056384
-2.30404852 19.81781339 -6.46199044
0.00013500 0.00080279 0.00068745
0.20229492 -5.14555602 27.20204988
0.00002628 -0.00022688 0.00008812
0.10382892 -8.06247216 26.88536387
0.00023964 -0.00097453 0.00052192
-11.60712751 -8.76559561 -3.02664452
0.00108403 -0.00009091 0.00007931
-13.25964762 -7.70085447 -1.10449727
-0.00004842 -0.00022124 -0.00004331
-13.87691137 11.59187378 0.33124174
-0.00064881 0.00014198 -0.00047371
-13.69868892 8.66493972 0.92444923
0.00030212 0.00031142 0.00020215
11.41473588 -5.45868815 -5.51321268
0.00008634 0.00061479 0.00037984
12.65422197 -7.93803952 -6.66620441
-0.00037287 0.00033037 -0.00055145
-15.53974683 -4.40289180 3.49722393
0.00005510 0.00015425 -0.00031031
-12.75221262 -5.29377270 3.59298660
-0.00092244 0.00059495 -0.00036765
22.41946807 3.05031321 -35.79140972
0.00084103 -0.00018235 0.00045954
21.78136048 0.69821017 -37.19286832
0.00017246 0.00016997 0.00038401
-7.42258671 3.18751432 -11.39903768
0.00002775 -0.00025914 -0.00017387
-6.84396706 0.82170758 -13.12601018
0.00116381 -0.00082119 0.00069617
11.60650041 -24.13098462 17.02778184
0.00003714 0.00194654 -0.00019895
9.95788196 -23.09574005 14.80455579
-0.00083652 -0.00021802 -0.00013087
20.29513675 -20.51698588 3.57195164
-0.00008453 -0.00059810 -0.00045263
20.68658305 -21.55899276 0.73211546
-0.00025737 -0.00141511 -0.00076271
-4.73860379 -4.19595237 -32.72102085
-0.00026436 -0.00002052 0.00032109
-3.15760071 -6.73888917 -32.49546989
-0.00026997 0.00000056 0.00040066
-7.92923485 -4.28871224 -7.16878121
-0.00070798 0.00028606 0.00002701
-7.48144229 -1.66836971 -8.49388771
0.00081287 0.00054132 0.00033231
21.96945065 -7.44845468 7.50767887
-0.00025705 0.00061763 -0.00138432
21.34975394 -9.23103995 9.88150714
0.00043493 0.00036858 0.00009204
-2.15611965 8.49611282 -11.71553835
-0.00037301 -0.00050675 0.00009755
-1.34800274 7.05111324 -9.25660924
0.00003780 -0.00009972 0.00022568
9.87252020 -0.95652703 -17.33035071
0.00049817 -0.00001399 -0.00023652
11.26961257 -1.26501972 -14.84197083
-0.00064628 0.00148006 -0.00086579
15.59023126 -7.55044621 -0.74268313
-0.00009443 0.00060147 0.00051903
15.08171861 -6.30770554 -3.29578335
-0.00013223 -0.00033485 0.00047165
9.93702534 8.14474316 -9.17342900
0.00029047 0.00048239 0.00008360
11.04826321 5.45993400 -10.13947792
0.00012728 -0.00055065 0.00005411
-12.73750661 -9.43660690 28.65365114
-0.00025385 -0.00036437 0.00012591
-9.77880464 -8.83476494 28.22969458
0.00023657 -0.00000443 -0.00041759
2.33699697 -25.52430868 6.45960771
-0.00050639 -0.00004557 0.00077150
4.39166229 -26.85807299 7.90124443
-0.00043208 0.00154869 -0.00056194