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example.xyz
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15
# Trajectory step 1 out of 22
N 5.7016806000 0.7081535000 -1.0133159000
C 5.6751903000 -0.3896435000 -1.8087929000
N 4.4208212000 -0.7058248000 -2.2288512000
C 3.6526476000 0.2418966000 -1.6627618000
C 2.2782861000 0.4372332000 -1.7293538000
N 1.4375221000 -0.4193548000 -2.4763556000
N 1.7586859000 1.4977959000 -1.0413096000
C 2.5590660000 2.3405444000 -0.3117340000
N 3.9104866000 2.1381340000 -0.2539516000
C 4.4216002000 1.0863271000 -0.9366388000
H 6.5317529000 1.1534647000 -0.5633679000
H 6.5567040000 -0.9551436000 -2.0798943000
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H 0.4227724000 -0.2466084000 -2.5119314000
H 2.1174637000 3.1702244000 0.2226159000
15
# Trajectory step 2 out of 22
N 5.6940767458 0.6996674104 -1.0177864125
C 5.7197109183 -0.4208152570 -1.8267684709
N 4.4699061879 -0.7218569724 -2.2347144412
C 3.6657363866 0.2349107199 -1.6648522002
C 2.2601075523 0.4474645678 -1.7228853689
N 1.4203459811 -0.3892545913 -2.4570709403
N 1.7361618569 1.4904257658 -1.0505918886
C 2.5567309194 2.2921670002 -0.3457341925
N 3.9175042013 2.1832016085 -0.2172712811
C 4.4091402338 1.1251446426 -0.9068434532
H 6.4972499030 1.1324431226 -0.5809040648
H 6.6156466311 -0.9659279124 -2.0844804539
H 1.7965093241 -1.1749873103 -2.9622351289
H 0.4281439851 -0.2147558224 -2.4872483585
H 2.0830072732 3.1172436279 0.1709589555
15
# Trajectory step 3 out of 22
N 5.6969634929 0.7017596035 -1.0119031424
C 5.7143923985 -0.4185244530 -1.8282039979
N 4.4759648275 -0.7285444274 -2.2412767171
C 3.6670905594 0.2204165641 -1.6722092319
C 2.2530368366 0.4408601249 -1.7239257253
N 1.4122681870 -0.3883483387 -2.4585725947
N 1.7444701718 1.4897102888 -1.0502205319
C 2.5591123309 2.2854580037 -0.3489142861
N 3.9288046263 2.1864671159 -0.2095002913
C 4.4061189087 1.1242915253 -0.9027204898
H 6.4982567381 1.1327442990 -0.5775039255
H 6.6206806659 -0.9464491619 -2.0775870207
H 1.7831338920 -1.1727997255 -2.9633361520
H 0.4236213935 -0.2126413400 -2.4846793403
H 2.0860630708 3.1206705215 0.1621257469
15
# Trajectory step 4 out of 22
N 5.6974341536 0.6990728710 -1.0113776009
C 5.7173746644 -0.4201171519 -1.8295510163
N 4.4819406341 -0.7251256299 -2.2407066616
C 3.6671977771 0.2179409805 -1.6739936135
C 2.2498428479 0.4401715289 -1.7248438293
N 1.4085013200 -0.3863665807 -2.4614667813
N 1.7463778200 1.4907043722 -1.0527441100
C 2.5555062051 2.2880898276 -0.3501562386
N 3.9313905234 2.1850618618 -0.2068455684
C 4.4039504818 1.1231532531 -0.9011880193
H 6.5000493279 1.1298772497 -0.5771795878
H 6.6285107187 -0.9423234556 -2.0768127198
H 1.7782662545 -1.1750008118 -2.9622049394
H 0.4179359036 -0.2146259974 -2.4825476767
H 2.0856994680 3.1245582825 0.1631906631
15
# Trajectory step 5 out of 22
N 5.6972702638 0.6974055276 -1.0094875947
C 5.7154622608 -0.4194737637 -1.8307172194
N 4.4828075511 -0.7218329906 -2.2431499091
C 3.6681363650 0.2194970633 -1.6755552410
C 2.2495656758 0.4425214766 -1.7276158902
N 1.4096571591 -0.3809646091 -2.4689120231
N 1.7477338238 1.4908957720 -1.0574291519
C 2.5537623897 2.2893233426 -0.3501251536
N 3.9333860240 2.1823457718 -0.2035214101
C 4.4031891122 1.1230796263 -0.8994606417
H 6.5007342774 1.1266555896 -0.5743330877
H 6.6274514109 -0.9405127350 -2.0785975280
H 1.7783227991 -1.1795043425 -2.9555091417
H 0.4164449503 -0.2207735050 -2.4763367279
H 2.0860540366 3.1264083759 0.1623230200
15
# Trajectory step 6 out of 22
N 5.6954271225 0.6867694280 -0.9988647982
C 5.7035786476 -0.4160042376 -1.8383243076
N 4.4868832804 -0.7021451995 -2.2593017572
C 3.6727369084 0.2295753192 -1.6862459814
C 2.2474102286 0.4576529355 -1.7463475594
N 1.4177893895 -0.3478482297 -2.5160536040
N 1.7544311408 1.4918550916 -1.0860354990
C 2.5426201029 2.2961997989 -0.3505645661
N 3.9433159442 2.1655814031 -0.1851044590
C 4.3979798456 1.1224217432 -0.8903564698
H 6.5034507682 1.1059213702 -0.5570895943
H 6.6197804147 -0.9315640061 -2.0893465561
H 1.7822408413 -1.2022182836 -2.9070475749
H 0.4162695242 -0.2564572139 -2.4359231658
H 2.0860639410 3.1353306808 0.1581781928
15
# Trajectory step 7 out of 22
N 5.6945200048 0.6823600007 -0.9942928751
C 5.6995650633 -0.4134553775 -1.8415249776
N 4.4880487473 -0.6957257437 -2.2668428189
C 3.6740712250 0.2338504749 -1.6915924463
C 2.2484009374 0.4635955913 -1.7561678321
N 1.4206021124 -0.3349130023 -2.5379327816
N 1.7551152774 1.4921788783 -1.0966611878
C 2.5380135149 2.2978526660 -0.3502619556
N 3.9454250979 2.1580556200 -0.1784806182
C 4.3960106695 1.1212333333 -0.8876090416
H 6.5038601095 1.0978266584 -0.5491039821
H 6.6172664426 -0.9272026091 -2.0936632577
H 1.7831636096 -1.2120502410 -2.8822661954
H 0.4190534353 -0.2669542693 -2.4183608519
H 2.0868618532 3.1384186200 0.1563331219
15
# Trajectory step 8 out of 22
N 5.6918077746 0.6720782828 -0.9840109381
C 5.6921972383 -0.4061832530 -1.8483588727
N 4.4902842022 -0.6826299003 -2.2889377014
C 3.6760793954 0.2444969880 -1.7070991477
C 2.2550061040 0.4767223873 -1.7847206671
N 1.4272129013 -0.3047770103 -2.5985803791
N 1.7523909614 1.4923508686 -1.1208325543
C 2.5262466065 2.2974984084 -0.3493473171
N 3.9453674806 2.1391658048 -0.1657209681
C 4.3915568056 1.1167308996 -0.8843470574
H 6.5025848653 1.0797742506 -0.5291272552
H 6.6123883624 -0.9178980854 -2.1016483855
H 1.7831771985 -1.2325034293 -2.8075220139
H 0.4361825443 -0.2805354380 -2.3708989800
H 2.0874956596 3.1407798261 0.1527245375
15
# Trajectory step 9 out of 22
N 5.6913529654 0.6687759075 -0.9796618486
C 5.6929495639 -0.4010363759 -1.8495584280
N 4.4885563229 -0.6809609301 -2.3016936915
C 3.6751600492 0.2535062089 -1.7166383601
C 2.2642780270 0.4839546124 -1.8014169090
N 1.4293665685 -0.2956787200 -2.6314736342
N 1.7451685439 1.4939256151 -1.1259304645
C 2.5241890158 2.2937690698 -0.3473991537
N 3.9398176256 2.1344681379 -0.1649541639
C 4.3926164970 1.1154669932 -0.8875516981
H 6.4999786153 1.0731128274 -0.5180438204
H 6.6099396157 -0.9188078086 -2.1020166306
H 1.7809018089 -1.2428274801 -2.7714364823
H 0.4490151900 -0.2793362084 -2.3444389653
H 2.0866876909 3.1367387508 0.1537865501
15
# Trajectory step 10 out of 22
N 5.6912577200 0.6699120964 -0.9812697539
C 5.7022393064 -0.4026419237 -1.8466272468
N 4.4936847875 -0.6769310243 -2.3133361136
C 3.6745450254 0.2590756954 -1.7263649841
C 2.2693275912 0.4873276804 -1.8099761264
N 1.4275160312 -0.2905127956 -2.6502338889
N 1.7447512342 1.5013275868 -1.1253613840
C 2.5299158772 2.2850173503 -0.3514643084
N 3.9309129442 2.1395791008 -0.1672489924
C 4.3951314606 1.1169101793 -0.8938315974
H 6.4946389956 1.0728627180 -0.5152301124
H 6.6153374377 -0.9276347512 -2.0920807203
H 1.7647865315 -1.2477972439 -2.7471625580
H 0.4591566548 -0.2709930482 -2.3292031925
H 2.0767765025 3.1195689796 0.1609632791
15
# Trajectory step 11 out of 22
N 5.6868011453 0.6661112390 -0.9754449085
C 5.7261070947 -0.3993907348 -1.8518367337
N 4.5061055490 -0.6809949544 -2.3174553439
C 3.6761177936 0.2548047584 -1.7428435127
C 2.2699686199 0.4859198882 -1.8246769994
N 1.4192466922 -0.2745173251 -2.6835965470
N 1.7551950979 1.5225971332 -1.1272215910
C 2.5445646259 2.2727700012 -0.3750299904
N 3.9084814561 2.1431176254 -0.1694548195
C 4.3957665645 1.1073309887 -0.9004748588
H 6.4784931251 1.0701355414 -0.4983530704
H 6.6404044533 -0.9185536450 -2.0944215044
H 1.7231171534 -1.2441380495 -2.6884576202
H 0.4774945596 -0.2551812525 -2.3047845871
H 2.0621141695 3.0850593858 0.1656243869
15
# Trajectory step 12 out of 22
N 5.6947618531 0.6857066775 -0.9902050406
C 5.7388967842 -0.4054577207 -1.8384092118
N 4.5029773894 -0.6955786222 -2.2924817990
C 3.6746926923 0.2429644053 -1.7205530072
C 2.2648767819 0.4672911103 -1.7828224908
N 1.4127627915 -0.3021595316 -2.6183170164
N 1.7573634248 1.5257861272 -1.0819840909
C 2.5671909494 2.2738535760 -0.3662564951
N 3.9071555193 2.1697801422 -0.1871414400
C 4.4069372839 1.1132732073 -0.9063745744
H 6.4843911702 1.1028846725 -0.5261255426
H 6.6476699975 -0.9312999613 -2.0789398799
H 1.7053703113 -1.2560383768 -2.7823593307
H 0.4298012613 -0.2421211488 -2.3935418751
H 2.0751298898 3.0861860430 0.1770840946
15
# Trajectory step 13 out of 22
N 5.6924071383 0.6813345084 -0.9911597486
C 5.7224169705 -0.4081507583 -1.8386869117
N 4.5039939378 -0.6779675874 -2.3126337356
C 3.6752756053 0.2472760241 -1.7282359642
C 2.2635360125 0.4689658586 -1.7960707548
N 1.4234365173 -0.2836083820 -2.6518992356
N 1.7499327453 1.5116797531 -1.1013846488
C 2.5477957815 2.2718256971 -0.3560364779
N 3.9152274014 2.1549502577 -0.1784198001
C 4.4000727769 1.1133743119 -0.9042279197
H 6.4880105917 1.0924572518 -0.5246482583
H 6.6349491118 -0.9341507770 -2.0742764991
H 1.7235444836 -1.2484879464 -2.7426218368
H 0.4529866910 -0.2539992588 -2.3588780398
H 2.0763923351 3.0995716473 0.1707521311
15
# Trajectory step 14 out of 22
N 5.6873700692 0.6696843358 -0.9782584891
C 5.7242579736 -0.3978170175 -1.8517043538
N 4.5052908388 -0.6816076661 -2.3131477022
C 3.6767228822 0.2490247949 -1.7377633145
C 2.2667116197 0.4709284300 -1.8118060950
N 1.4252025761 -0.2717782052 -2.6835062541
N 1.7521528704 1.5176545500 -1.1230025643
C 2.5449009076 2.2738019293 -0.3736497597
N 3.9086645761 2.1419959087 -0.1710355009
C 4.3958414840 1.1055341537 -0.9008380600
H 6.4800382307 1.0744112284 -0.5007655693
H 6.6407045879 -0.9132099668 -2.0963893035
H 1.7166693158 -1.2461879616 -2.6878634707
H 0.4749550750 -0.2483049149 -2.3230753054
H 2.0704950928 3.0909410013 0.1643780425
15
# Trajectory step 15 out of 22
N 5.6908128419 0.6771047340 -0.9852954315
C 5.7254282449 -0.4022687822 -1.8450840349
N 4.5050224617 -0.6814901126 -2.3101979332
C 3.6764463704 0.2466645356 -1.7308278235
C 2.2647179415 0.4652455860 -1.7979228317
N 1.4243802784 -0.2776033063 -2.6667981400
N 1.7517710938 1.5148193418 -1.1089457894
C 2.5484242689 2.2724611439 -0.3656187198
N 3.9108860506 2.1481208573 -0.1734782188
C 4.3988368041 1.1085385157 -0.9016630157
H 6.4843647662 1.0858852713 -0.5135757869
H 6.6402268436 -0.9212183628 -2.0871785480
H 1.7133617680 -1.2500997562 -2.7180947571
H 0.4607754429 -0.2472539576 -2.3484422862
H 2.0745229230 3.0961648922 0.1646956165
15
# Trajectory step 16 out of 22
N 5.6910789956 0.6783640270 -0.9865580350
C 5.7259422061 -0.4027291466 -1.8439639424
N 4.5061596951 -0.6800955755 -2.3121319550
C 3.6767475213 0.2461089848 -1.7311179984
C 2.2641845505 0.4612672402 -1.7948412137
N 1.4246977964 -0.2757222029 -2.6704582405
N 1.7517897101 1.5141493730 -1.1081700032
C 2.5486083755 2.2713718081 -0.3658849835
N 3.9097094249 2.1469953676 -0.1726136947
C 4.3988591100 1.1082097985 -0.9022363723
H 6.4842697590 1.0871432579 -0.5142075445
H 6.6409720726 -0.9213783041 -2.0856709453
H 1.7099982019 -1.2498412860 -2.7153330600
H 0.4620901692 -0.2448127591 -2.3485370242
H 2.0748705117 3.0960400169 0.1632973128
15
# Trajectory step 17 out of 22
N 5.6915582060 0.6787730508 -0.9864899117
C 5.7270493671 -0.4009991977 -1.8449362638
N 4.5068002892 -0.6821001950 -2.3093792921
C 3.6768103005 0.2440703995 -1.7288114916
C 2.2630486483 0.4529299983 -1.7861009568
N 1.4256915473 -0.2745961779 -2.6726686943
N 1.7516271297 1.5135511533 -1.1077222730
C 2.5494167358 2.2719524386 -0.3679415203
N 3.9085495395 2.1447541822 -0.1699672757
C 4.3988853855 1.1069904748 -0.9011732238
H 6.4844261578 1.0871595815 -0.5133002946
H 6.6430850964 -0.9160178564 -2.0905086225
H 1.7045253257 -1.2508709822 -2.7148175350
H 0.4622509506 -0.2394208594 -2.3531605115
H 2.0762534206 3.0988945895 0.1585501667
15
# Trajectory step 18 out of 22
N 5.6928917983 0.6811044755 -0.9883685031
C 5.7280779976 -0.4000041416 -1.8440802266
N 4.5076799144 -0.6853322649 -2.3045990535
C 3.6767003338 0.2403263879 -1.7236741024
C 2.2610162605 0.4392173786 -1.7700174322
N 1.4271198387 -0.2727877117 -2.6733773467
N 1.7514149379 1.5115238169 -1.1046314870
C 2.5508444826 2.2724668526 -0.3700056726
N 3.9074805458 2.1418082654 -0.1657418882
C 4.3990379352 1.1052396164 -0.8990571205
H 6.4859482319 1.0906915194 -0.5164710035
H 6.6454663412 -0.9099659899 -2.0952385845
H 1.6967690104 -1.2512497042 -2.7206149475
H 0.4607720311 -0.2316059277 -2.3635631804
H 2.0787584405 3.1036380270 0.1510128486
15
# Trajectory step 19 out of 22
N 5.6941851661 0.6835710280 -0.9904465598
C 5.7289657757 -0.3991946708 -1.8426224276
N 4.5087514342 -0.6887576881 -2.2994421844
C 3.6762766700 0.2356299721 -1.7170688607
C 2.2586873663 0.4244588541 -1.7523771838
N 1.4282530235 -0.2708046288 -2.6731688305
N 1.7515151600 1.5093120973 -1.1003561164
C 2.5522133065 2.2719256501 -0.3704631924
N 3.9067544931 2.1398801363 -0.1621738057
C 4.3991687694 1.1039849892 -0.8974947827
H 6.4876238531 1.0951412493 -0.5208696157
H 6.6476280073 -0.9042078424 -2.0993043632
H 1.6891894885 -1.2508085734 -2.7302426675
H 0.4586960269 -0.2244881054 -2.3748266902
H 2.0820695595 3.1094281324 0.1424295805
15
# Trajectory step 20 out of 22
N 5.6947924544 0.6847614810 -0.9916104585
C 5.7290493397 -0.3993285757 -1.8411694865
N 4.5091797929 -0.6906927882 -2.2967338871
C 3.6760063237 0.2335256351 -1.7140761006
C 2.2578883300 0.4194537728 -1.7466364755
N 1.4281322398 -0.2696372365 -2.6735427206
N 1.7514771590 1.5088583294 -1.0985896683
C 2.5529800571 2.2723318562 -0.3714552364
N 3.9066369416 2.1398426366 -0.1615726973
C 4.3991228738 1.1033031306 -0.8968291311
H 6.4886920430 1.0983919026 -0.5245696980
H 6.6480149676 -0.9032058654 -2.0991594518
H 1.6870219551 -1.2497900374 -2.7358379411
H 0.4577015666 -0.2228383794 -2.3782172186
H 2.0832820556 3.1100947383 0.1415724715
15
# Trajectory step 21 out of 22
N 5.6950528201 0.6850388215 -0.9919794667
C 5.7290546114 -0.3991199821 -1.8406810587
N 4.5093629699 -0.6920694013 -2.2947820365
C 3.6756650502 0.2319793600 -1.7118091027
C 2.2573846123 0.4168809613 -1.7437908492
N 1.4277050136 -0.2684572874 -2.6741489993
N 1.7513462063 1.5086605007 -1.0972360137
C 2.5531101018 2.2716751027 -0.3706869791
N 3.9066090355 2.1400880242 -0.1614207263
C 4.3989681108 1.1027770103 -0.8963904770
H 6.4893672448 1.1003682740 -0.5270863431
H 6.6481099831 -0.9028261061 -2.0989116669
H 1.6867483545 -1.2483042488 -2.7405728782
H 0.4571699238 -0.2231602081 -2.3788022751
H 2.0843240620 3.1115397792 0.1398711724
15
# Trajectory step 22 out of 22
N 5.6949699467 0.6847045584 -0.9917512242
C 5.7288898590 -0.3989112397 -1.8408713307
N 4.5092797204 -0.6921147675 -2.2946960138
C 3.6754500771 0.2317125336 -1.7112596320
C 2.2572245580 0.4163726597 -1.7432397565
N 1.4274069702 -0.2678634610 -2.6744176750
N 1.7512956424 1.5089408407 -1.0972559812
C 2.5532052706 2.2720617810 -0.3710514658
N 3.9066409932 2.1403605602 -0.1615614468
C 4.3988414235 1.1027540039 -0.8964411882
H 6.4894419928 1.1005329281 -0.5275547779
H 6.6478333710 -0.9032698559 -2.0983503482
H 1.6877296080 -1.2472907818 -2.7426520059
H 0.4572594869 -0.2246301538 -2.3772915249
H 2.0845091801 3.1117109942 0.1399666709