Skip to content
GitLab
Menu
Projects
Groups
Snippets
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in / Register
Toggle navigation
Menu
Open sidebar
OpenDAS
torchani
Commits
74a81f21
Unverified
Commit
74a81f21
authored
Jan 11, 2019
by
Gao, Xiang
Committed by
GitHub
Jan 11, 2019
Browse files
Add xyz files to be used in future tests (#164)
parent
06a6f381
Changes
1000
Hide whitespace changes
Inline
Side-by-side
Showing
20 changed files
with
420 additions
and
0 deletions
+420
-0
tools/generate-unit-test-expect/IRC/C1/C1-22.xyz
tools/generate-unit-test-expect/IRC/C1/C1-22.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C1/C1-23.xyz
tools/generate-unit-test-expect/IRC/C1/C1-23.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C1/C1-24.xyz
tools/generate-unit-test-expect/IRC/C1/C1-24.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C1/C1-25.xyz
tools/generate-unit-test-expect/IRC/C1/C1-25.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C1/C1-26.xyz
tools/generate-unit-test-expect/IRC/C1/C1-26.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C1/C1-27.xyz
tools/generate-unit-test-expect/IRC/C1/C1-27.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C1/C1-28.xyz
tools/generate-unit-test-expect/IRC/C1/C1-28.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C1/C1-29.xyz
tools/generate-unit-test-expect/IRC/C1/C1-29.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C1/C1-30.xyz
tools/generate-unit-test-expect/IRC/C1/C1-30.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C1/C1-31.xyz
tools/generate-unit-test-expect/IRC/C1/C1-31.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C1/C1-32.xyz
tools/generate-unit-test-expect/IRC/C1/C1-32.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C1/C1-33.xyz
tools/generate-unit-test-expect/IRC/C1/C1-33.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C1/C1-34.xyz
tools/generate-unit-test-expect/IRC/C1/C1-34.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C1/C1-35.xyz
tools/generate-unit-test-expect/IRC/C1/C1-35.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C1/C1-36.xyz
tools/generate-unit-test-expect/IRC/C1/C1-36.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C1/C1-37.xyz
tools/generate-unit-test-expect/IRC/C1/C1-37.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C1/C1-38.xyz
tools/generate-unit-test-expect/IRC/C1/C1-38.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C1/C1-39.xyz
tools/generate-unit-test-expect/IRC/C1/C1-39.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C1/C1-40.xyz
tools/generate-unit-test-expect/IRC/C1/C1-40.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C1/C1-41.xyz
tools/generate-unit-test-expect/IRC/C1/C1-41.xyz
+21
-0
No files found.
Too many changes to show.
To preserve performance only
1000 of 1000+
files are displayed.
Plain diff
Email patch
tools/generate-unit-test-expect/IRC/C1/C1-22.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.8871570 -0.2889890 -0.8775480
C -0.8400640 -0.2628150 0.6730740
C 1.5355361 -0.3093660 -1.0344369
C 0.3891530 -0.8211480 -1.4800050
H 2.5045691 -0.6324430 -1.4087270
H 0.3539440 -1.5887541 -2.2500451
H -1.0165030 -1.2917150 1.0111080
H -1.0424000 0.7427770 -1.2326289
C 1.4428509 0.7254210 0.0565890
H 2.4282010 1.0059741 0.4422090
H 0.9906020 1.6451200 -0.3458110
C 0.5517180 0.1851190 1.1902781
H 1.0700330 -0.6620130 1.6535200
H 0.4379280 0.9481140 1.9709650
C -1.9591850 0.6165200 1.2382290
H -1.7493380 1.6785361 1.0560260
H -2.9260550 0.3840320 0.7758570
H -2.0618291 0.4785860 2.3205640
H -1.7620790 -0.8589580 -1.2088400
tools/generate-unit-test-expect/IRC/C1/C1-23.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.8953340 -0.2966360 -0.8750240
C -0.8394800 -0.2640070 0.6717930
C 1.5319910 -0.3032720 -1.0367121
C 0.3842470 -0.8156680 -1.4780600
H 2.4961801 -0.6215330 -1.4273829
H 0.3520610 -1.5753011 -2.2561340
H -1.0118710 -1.2915530 1.0160840
H -1.0645120 0.7312550 -1.2348460
C 1.4580140 0.7212460 0.0649350
H 2.4486070 0.9682550 0.4603580
H 1.0353169 1.6585360 -0.3289670
C 0.5503650 0.1896670 1.1888220
H 1.0632139 -0.6552700 1.6621410
H 0.4314460 0.9569100 1.9645770
C -1.9588521 0.6150230 1.2308140
H -1.7670031 1.6731470 1.0099961
H -2.9306300 0.3542170 0.7946440
H -2.0388639 0.5110130 2.3188341
H -1.7642390 -0.8796090 -1.1997139
tools/generate-unit-test-expect/IRC/C1/C1-24.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.9009940 -0.3059640 -0.8720550
C -0.8392920 -0.2631530 0.6733950
C 1.5303470 -0.2987600 -1.0409520
C 0.3813830 -0.8086570 -1.4817600
H 2.4906390 -0.6095390 -1.4470940
H 0.3505280 -1.5562490 -2.2715721
H -1.0085710 -1.2886810 1.0252650
H -1.0886710 0.7164940 -1.2380670
C 1.4717650 0.7136370 0.0727530
H 2.4664249 0.9318140 0.4752900
H 1.0755460 1.6654969 -0.3136190
C 0.5493640 0.1950920 1.1904840
H 1.0552560 -0.6465270 1.6771390
H 0.4273730 0.9703360 1.9577880
C -1.9621940 0.6152530 1.2250741
H -1.7919360 1.6682709 0.9655690
H -2.9370251 0.3238660 0.8158990
H -2.0206850 0.5463120 2.3172770
H -1.7623640 -0.9045630 -1.1887090
tools/generate-unit-test-expect/IRC/C1/C1-25.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.9057360 -0.3165800 -0.8687280
C -0.8392390 -0.2612010 0.6757620
C 1.5296590 -0.2953530 -1.0453809
C 0.3793430 -0.8012450 -1.4868470
H 2.4862020 -0.5968860 -1.4672030
H 0.3489040 -1.5343540 -2.2902739
H -1.0053630 -1.2843610 1.0359870
H -1.1147600 0.6989330 -1.2424150
C 1.4850990 0.7045630 0.0801750
H 2.4828680 0.8957780 0.4891040
H 1.1148080 1.6692430 -0.2999140
C 0.5481210 0.2018810 1.1929200
H 1.0462800 -0.6351490 1.6953000
H 0.4233720 0.9872470 1.9494200
C -1.9668540 0.6162050 1.2196010
H -1.8161560 1.6637030 0.9277310
H -2.9426360 0.2985760 0.8327570
H -2.0091729 0.5775500 2.3140609
H -1.7580020 -0.9330310 -1.1760941
tools/generate-unit-test-expect/IRC/C1/C1-26.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.8412760 -0.2832690 -1.3116460
C -0.8441540 -0.2826600 1.1182801
C 1.5764880 -0.2777980 -1.0598910
C 0.3822160 -0.8285690 -1.5745950
H 2.4906170 -0.8633020 -1.1403030
H 0.4196600 -1.8168740 -2.0307109
H -1.0747139 -1.3366460 0.9965780
H -0.9575990 0.7732300 -1.0957260
C 1.5495690 0.8048320 -0.2147700
H 2.4680519 1.1417160 0.2609550
H 0.7933760 1.5768260 -0.3211810
C 0.4281370 0.0780750 1.4857860
H 1.1643090 -0.6853960 1.7120670
H 0.5816630 1.0320200 1.9884630
C -2.0137661 0.6475340 1.3123690
H -1.7249310 1.6918859 1.1397440
H -2.8521969 0.4096850 0.6494730
H -2.3865290 0.5824320 2.3430810
H -1.7461300 -0.8165220 -1.5915530
tools/generate-unit-test-expect/IRC/C1/C1-27.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.8416060 -0.2852090 -1.3217930
C -0.8444120 -0.2842080 1.1315330
C 1.5795290 -0.2743750 -1.0579190
C 0.3769810 -0.8290080 -1.5765539
H 2.4898520 -0.8667250 -1.1326890
H 0.4275070 -1.8193160 -2.0269539
H -1.0742190 -1.3362730 0.9922010
H -0.9607770 0.7638830 -1.0744600
C 1.5638090 0.8122600 -0.2333980
H 2.4787550 1.1493590 0.2480090
H 0.7880040 1.5669800 -0.3108760
C 0.4171840 0.0703740 1.5043271
H 1.1673549 -0.6859020 1.7053570
H 0.5866680 1.0347720 1.9806401
C -2.0148001 0.6479010 1.3111980
H -1.7233450 1.6916950 1.1392890
H -2.8465400 0.4144840 0.6382020
H -2.3979330 0.5845670 2.3379331
H -1.7536030 -0.8036410 -1.6081390
tools/generate-unit-test-expect/IRC/C1/C1-28.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.8420010 -0.2860710 -1.3346280
C -0.8461780 -0.2861070 1.1477820
C 1.5823300 -0.2721330 -1.0571491
C 0.3732920 -0.8295460 -1.5779819
H 2.4894781 -0.8696890 -1.1295820
H 0.4275670 -1.8205481 -2.0262909
H -1.0748440 -1.3351440 0.9850680
H -0.9611960 0.7557280 -1.0590971
C 1.5775180 0.8204730 -0.2520130
H 2.4897540 1.1553510 0.2354170
H 0.7869370 1.5612611 -0.3035080
C 0.4071870 0.0630420 1.5237120
H 1.1688110 -0.6876040 1.6996289
H 0.5902110 1.0361040 1.9764500
C -2.0160940 0.6485520 1.3102190
H -1.7208771 1.6916790 1.1408690
H -2.8412149 0.4162970 0.6287140
H -2.4103291 0.5865330 2.3326440
H -1.7550540 -0.8017220 -1.6221130
tools/generate-unit-test-expect/IRC/C1/C1-29.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.8424290 -0.2865390 -1.3485720
C -0.8488240 -0.2881630 1.1650190
C 1.5850970 -0.2704130 -1.0570800
C 0.3704290 -0.8303080 -1.5795130
H 2.4895689 -0.8722190 -1.1283150
H 0.4274630 -1.8217410 -2.0264411
H -1.0761091 -1.3338510 0.9796590
H -0.9625110 0.7481680 -1.0484350
C 1.5907249 0.8287410 -0.2701380
H 2.5014119 1.1612660 0.2213520
H 0.7879150 1.5571010 -0.2980840
C 0.3982060 0.0560870 1.5433090
H 1.1693330 -0.6898020 1.6953400
H 0.5930620 1.0361780 1.9753270
C -2.0177619 0.6493150 1.3098710
H -1.7185630 1.6916190 1.1427590
H -2.8356230 0.4175300 0.6195270
H -2.4239581 0.5892430 2.3275869
H -1.7554580 -0.8013120 -1.6372550
tools/generate-unit-test-expect/IRC/C1/C1-30.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.8430010 -0.2868210 -1.3630830
C -0.8521810 -0.2903880 1.1827550
C 1.5877950 -0.2690850 -1.0575550
C 0.3682540 -0.8312380 -1.5812050
H 2.4900341 -0.8743410 -1.1285670
H 0.4279310 -1.8227900 -2.0274839
H -1.0780190 -1.3327140 0.9769820
H -0.9645360 0.7410860 -1.0412689
C 1.6036000 0.8370170 -0.2877520
H 2.5140541 1.1678380 0.2050390
H 0.7905950 1.5542660 -0.2944750
C 0.3901550 0.0494440 1.5629860
H 1.1688800 -0.6925730 1.6930730
H 0.5952970 1.0352050 1.9769850
C -2.0198100 0.6501750 1.3100560
H -1.7162631 1.6914920 1.1450080
H -2.8296580 0.4186600 0.6102660
H -2.4389410 0.5925790 2.3225570
H -1.7553340 -0.8011200 -1.6544720
tools/generate-unit-test-expect/IRC/C1/C1-31.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.8436480 -0.2870170 -1.3778250
C -0.8560990 -0.2927190 1.2007030
C 1.5903929 -0.2680680 -1.0584990
C 0.3666840 -0.8322590 -1.5830441
H 2.4907889 -0.8760690 -1.1302540
H 0.4290400 -1.8235950 -2.0294440
H -1.0805840 -1.3318830 0.9772890
H -0.9670930 0.7345520 -1.0371881
C 1.6162040 0.8452090 -0.3049470
H 2.5276661 1.1751220 0.1864090
H 0.7948990 1.5528179 -0.2926930
C 0.3828210 0.0430650 1.5826830
H 1.1673900 -0.6959600 1.6932540
H 0.5969420 1.0333740 1.9811380
C -2.0222070 0.6511130 1.3107190
H -1.7139540 1.6913140 1.1477770
H -2.8233409 0.4198690 0.6009090
H -2.4550991 0.5962920 2.3174911
H -1.7547081 -0.8008530 -1.6737649
tools/generate-unit-test-expect/IRC/C1/C1-32.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.8442650 -0.2871840 -1.3925880
C -0.8604510 -0.2950790 1.2186500
C 1.5928950 -0.2672850 -1.0598630
C 0.3656280 -0.8333140 -1.5850080
H 2.4917610 -0.8774590 -1.1332070
H 0.4307340 -1.8241490 -2.0321701
H -1.0837640 -1.3314151 0.9804420
H -0.9699680 0.7286540 -1.0358940
C 1.6285710 0.8532370 -0.3218520
H 2.5420790 1.1829261 0.1657230
H 0.8006620 1.5526950 -0.2926000
C 0.3759540 0.0369120 1.6023951
H 1.1648591 -0.6999420 1.6960700
H 0.5979920 1.0309041 1.9873400
C -2.0248849 0.6521000 1.3118080
H -1.7116830 1.6911180 1.1512030
H -2.8167701 0.4212490 0.5915980
H -2.4720290 0.6000810 2.3124249
H -1.7535790 -0.8004480 -1.6946760
tools/generate-unit-test-expect/IRC/C1/C1-33.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.8447700 -0.2873380 -1.4073830
C -0.8651650 -0.2974200 1.2366260
C 1.5953330 -0.2666700 -1.0616310
C 0.3650100 -0.8343830 -1.5871130
H 2.4928961 -0.8785930 -1.1372370
H 0.4329370 -1.8245240 -2.0354569
H -1.0875371 -1.3313220 0.9862680
H -0.9729790 0.7234050 -1.0370790
C 1.6406590 0.8609860 -0.3384430
H 2.5571389 1.1910750 0.1431820
H 0.8076550 1.5537730 -0.2940990
C 0.3694510 0.0310240 1.6220180
H 1.1613380 -0.7044780 1.7015949
H 0.5985110 1.0280050 1.9951921
C -2.0278039 0.6531240 1.3132989
H -1.7094880 1.6909350 1.1554250
H -2.8099570 0.4228600 0.5823730
H -2.4895649 0.6037510 2.3073530
H -1.7519490 -0.7999060 -1.7168670
tools/generate-unit-test-expect/IRC/C1/C1-34.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.8450860 -0.2874650 -1.4222111
C -0.8701790 -0.2997060 1.2546340
C 1.5977380 -0.2661660 -1.0638000
C 0.3647870 -0.8354570 -1.5893760
H 2.4941680 -0.8795100 -1.1421580
H 0.4355800 -1.8248039 -2.0391130
H -1.0919000 -1.3316090 0.9946160
H -0.9759530 0.7187820 -1.0403340
C 1.6524050 0.8684320 -0.3547530
H 2.5725400 1.1994129 0.1191800
H 0.8154720 1.5557760 -0.2970590
C 0.3632340 0.0253620 1.6414990
H 1.1569650 -0.7095340 1.7097330
H 0.5985670 1.0248049 2.0043249
C -2.0309179 0.6541730 1.3151840
H -1.7074050 1.6907960 1.1605800
H -2.8028860 0.4247390 0.5732720
H -2.5075679 0.6071260 2.3022799
H -1.7498310 -0.7992090 -1.7399880
tools/generate-unit-test-expect/IRC/C1/C1-35.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.8451480 -0.2875470 -1.4370650
C -0.8754580 -0.3019280 1.2726780
C 1.6001600 -0.2657190 -1.0663950
C 0.3649280 -0.8365270 -1.5918330
H 2.4956000 -0.8802130 -1.1478480
H 0.4385970 -1.8250400 -2.0430360
H -1.0968660 -1.3322771 1.0052940
H -0.9788460 0.7146470 -1.0450850
C 1.6637501 0.8755220 -0.3708040
H 2.5880070 1.2078609 0.0940350
H 0.8238830 1.5585231 -0.3012560
C 0.3572180 0.0199240 1.6608140
H 1.1518430 -0.7150530 1.7202810
H 0.5982510 1.0214159 2.0144031
C -2.0341871 0.6552400 1.3174750
H -1.7054540 1.6907279 1.1668210
H -2.7955129 0.4269420 0.5643100
H -2.5259719 0.6100470 2.2972040
H -1.7472270 -0.7983450 -1.7637490
tools/generate-unit-test-expect/IRC/C1/C1-36.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.8449110 -0.2875950 -1.4518890
C -0.8809840 -0.3040680 1.2907211
C 1.6026280 -0.2653050 -1.0694360
C 0.3654140 -0.8375740 -1.5945480
H 2.4971969 -0.8807250 -1.1541740
H 0.4419280 -1.8252360 -2.0472450
H -1.1024320 -1.3332970 1.0180820
H -0.9817640 0.7108320 -1.0508960
C 1.6747299 0.8822130 -0.3866240
H 2.6034150 1.2161590 0.0681070
H 0.8329810 1.5620600 -0.3063830
C 0.3512640 0.0147310 1.6799721
H 1.1460420 -0.7208810 1.7329659
H 0.5975970 1.0179861 2.0250361
C -2.0375800 0.6563180 1.3201840
H -1.7036580 1.6907560 1.1743100
H -2.7878170 0.4295650 0.5555040
H -2.5447159 0.6123540 2.2921240
H -1.7441230 -0.7974000 -1.7878480
tools/generate-unit-test-expect/IRC/C1/C1-37.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.8443790 -0.2876560 -1.4665830
C -0.8867390 -0.3061230 1.3087220
C 1.6051760 -0.2648960 -1.0729491
C 0.3662260 -0.8385650 -1.5975590
H 2.4989519 -0.8810970 -1.1610349
H 0.4455110 -1.8254130 -2.0516610
H -1.1085950 -1.3346180 1.0326840
H -0.9846960 0.7075130 -1.0582250
C 1.6854110 0.8885080 -0.4022640
H 2.6186631 1.2240140 0.0418250
H 0.8425660 1.5661230 -0.3121750
C 0.3452680 0.0097930 1.6990160
H 1.1396199 -0.7268920 1.7475790
H 0.5965600 1.0146461 2.0359409
C -2.0410631 0.6574020 1.3233089
H -1.7020340 1.6909020 1.1831990
H -2.7797821 0.4327170 0.5468680
H -2.5637021 0.6138780 2.2870419
H -1.7405410 -0.7965530 -1.8119030
tools/generate-unit-test-expect/IRC/C1/C1-38.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.8435180 -0.2877200 -1.4811500
C -0.8927200 -0.3081010 1.3267500
C 1.6078510 -0.2644750 -1.0769830
C 0.3673540 -0.8395030 -1.6008821
H 2.5008769 -0.8813700 -1.1684099
H 0.4492550 -1.8257830 -2.0558600
H -1.1153370 -1.3362280 1.0490050
H -0.9872130 0.7051530 -1.0678810
C 1.6957560 0.8943900 -0.4177200
H 2.6334870 1.2314399 0.0156090
H 0.8521100 1.5701720 -0.3187000
C 0.3391950 0.0051370 1.7179281
H 1.1326460 -0.7329790 1.7639610
H 0.5951340 1.0114990 2.0469050
C -2.0446091 0.6584900 1.3268549
H -1.7005830 1.6911680 1.1935970
H -2.7713411 0.4364840 0.5383800
H -2.5829189 0.6145360 2.2819300
H -1.7365670 -0.7959540 -1.8353640
tools/generate-unit-test-expect/IRC/C1/C1-39.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.8422550 -0.2877010 -1.4956440
C -0.8989320 -0.3100060 1.3447770
C 1.6107290 -0.2640450 -1.0816100
C 0.3688050 -0.8404340 -1.6045099
H 2.5030429 -0.8815600 -1.1762810
H 0.4530840 -1.8265150 -2.0595961
H -1.1226720 -1.3381430 1.0670530
H -0.9889460 0.7034940 -1.0787790
C 1.7056680 0.8998250 -0.4330000
H 2.6475871 1.2385139 -0.0101950
H 0.8614250 1.5740820 -0.3261300
C 0.3329970 0.0007790 1.7367200
H 1.1251580 -0.7390590 1.7819850
H 0.5933150 1.0086221 2.0577581
C -2.0482061 0.6595840 1.3308210
H -1.6992960 1.6915550 1.2056100
H -2.7624300 0.4409650 0.5300110
H -2.6023920 0.6142650 2.2767379
H -1.7323260 -0.7955090 -1.8578280
tools/generate-unit-test-expect/IRC/C1/C1-40.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.8405410 -0.2875740 -1.5100250
C -0.9053790 -0.3118490 1.3628041
C 1.6138300 -0.2636290 -1.0868390
C 0.3705880 -0.8413750 -1.6084861
H 2.5054719 -0.8817280 -1.1844701
H 0.4569500 -1.8275681 -2.0630441
H -1.1305749 -1.3402870 1.0864760
H -0.9900330 0.7023340 -1.0904900
C 1.7151120 0.9048020 -0.4480740
H 2.6609039 1.2451040 -0.0353580
H 0.8706870 1.5781180 -0.3346170
C 0.3266540 -0.0032650 1.7553459
H 1.1171350 -0.7451040 1.8016710
H 0.5910240 1.0060290 2.0684969
C -2.0518589 0.6606920 1.3352090
H -1.6982050 1.6920660 1.2193609
H -2.7530360 0.4462860 0.5217640
H -2.6221559 0.6130010 2.2714159
H -1.7278440 -0.7951510 -1.8792040
tools/generate-unit-test-expect/IRC/C1/C1-41.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.8383740 -0.2873630 -1.5243310
C -0.9120430 -0.3136320 1.3809180
C 1.6171330 -0.2632080 -1.0926480
C 0.3727120 -0.8423260 -1.6128730
H 2.5081551 -0.8818620 -1.1928040
H 0.4608330 -1.8290000 -2.0661440
H -1.1390190 -1.3426170 1.1072390
H -0.9904650 0.7019350 -1.1037370
C 1.7240040 0.9093200 -0.4628480
H 2.6733260 1.2510780 -0.0595630
H 0.8798040 1.5823070 -0.3440410
C 0.3202400 -0.0070080 1.7737050
H 1.1087170 -0.7510550 1.8226560
H 0.5883500 1.0036950 2.0790820
C -2.0555651 0.6618230 1.3400500
H -1.6973571 1.6927010 1.2349800
H -2.7430749 0.4525140 0.5136430
H -2.6423011 0.6107200 2.2658970
H -1.7231100 -0.7950070 -1.8994790
Prev
1
2
3
4
5
6
…
50
Next
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment