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TrainingSet.log
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3798 lines (3530 loc) · 237 KB
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1-Benzene
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 1.393611
2 1 0 0.000000 0.000000 2.478748
3 6 0 0.000000 1.206884 0.696801
4 6 0 0.000000 1.206893 -0.696801
5 6 0 0.000000 0.000000 -1.393598
6 6 0 0.000000 -1.206893 -0.696801
7 6 0 0.000000 -1.206884 0.696801
8 1 0 0.000000 2.146700 1.239404
9 1 0 0.000000 2.146705 -1.239410
10 1 0 0.000000 0.000000 -2.478803
11 1 0 0.000000 -2.146705 -1.239410
12 1 0 0.000000 -2.146700 1.239404
---------------------------------------------------------------------
2-Phenol
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.185904 -1.160917 0.000000
2 1 0 -2.125877 -1.703156 0.000000
3 6 0 0.021581 -1.853496 0.000000
4 6 0 1.218293 -1.137149 0.000000
5 6 0 1.215186 0.252730 0.000000
6 6 0 0.000000 0.940372 0.000000
7 6 0 -1.202650 0.231662 0.000000
8 1 0 0.031421 -2.937490 0.000000
9 1 0 2.166431 -1.665120 0.000000
10 1 0 2.137594 0.822023 0.000000
11 8 0 0.048597 2.303260 0.000000
12 1 0 -2.147480 0.769421 0.000000
13 1 0 -0.849904 2.649032 0.000000
---------------------------------------------------------------------
3-Anisole
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.474288 -1.835139 0.000000
2 1 0 1.202209 -2.640226 0.000000
3 6 0 -0.884408 -2.125385 0.000000
4 6 0 -1.804214 -1.074784 0.000000
5 6 0 -1.370257 0.242327 0.000000
6 6 0 0.000000 0.530079 0.000000
7 6 0 0.927303 -0.514677 0.000000
8 1 0 -1.226287 -3.154227 0.000000
9 1 0 -2.869159 -1.283753 0.000000
10 1 0 -2.069732 1.070543 0.000000
11 8 0 0.325032 1.852243 0.000000
12 1 0 1.990933 -0.315034 0.000000
13 6 0 1.694340 2.203493 0.000000
14 1 0 1.728616 3.294282 0.000000
15 1 0 2.210426 1.827493 0.893042
16 1 0 2.210426 1.827493 -0.893042
---------------------------------------------------------------------
4-Benzaldehyde
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.743124 -1.722476 0.000000
2 1 0 -1.544589 -2.453591 0.000000
3 6 0 0.587931 -2.147305 0.000000
4 6 0 1.624767 -1.216305 0.000000
5 6 0 1.329458 0.143240 0.000000
6 6 0 0.000000 0.573398 0.000000
7 6 0 -1.038018 -0.366768 0.000000
8 1 0 0.815414 -3.208371 0.000000
9 1 0 2.656687 -1.550358 0.000000
10 1 0 2.128380 0.879708 0.000000
11 6 0 -0.303930 2.021247 0.000000
12 1 0 -2.060726 -0.006499 0.000000
13 8 0 -1.416786 2.494029 0.000000
14 1 0 0.596619 2.676689 0.000000
---------------------------------------------------------------------
5-Styrene
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.360536 1.326059 -0.000013
2 1 0 -1.729458 2.346687 -0.000022
3 6 0 -2.260767 0.259867 0.000018
4 6 0 -1.776225 -1.044704 0.000025
5 6 0 -0.404662 -1.277922 0.000003
6 6 0 0.514253 -0.218768 -0.000023
7 6 0 0.007597 1.090907 -0.000033
8 1 0 -3.329257 0.447386 0.000034
9 1 0 -2.465449 -1.882834 0.000047
10 1 0 -0.031632 -2.298020 0.000009
11 6 0 1.950642 -0.526277 -0.000036
12 1 0 0.690848 1.933202 -0.000063
13 6 0 2.971767 0.333184 0.000054
14 1 0 2.179177 -1.591039 -0.000156
15 1 0 3.996920 -0.019040 0.000012
16 1 0 2.836431 1.409581 0.000166
---------------------------------------------------------------------
6-Toluene
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.198485 -1.202757 0.002093
2 1 0 1.734939 -2.146274 0.001133
3 6 0 1.900925 -0.000076 0.008243
4 6 0 1.198653 1.202665 0.002082
5 6 0 -0.193673 1.199829 -0.008558
6 6 0 -0.911369 0.000100 -0.010621
7 6 0 -0.193804 -1.199749 -0.008568
8 1 0 2.985809 -0.000151 0.013186
9 1 0 1.735209 2.146115 0.001111
10 1 0 -0.733383 2.142597 -0.017394
11 6 0 -2.420634 0.000029 0.008620
12 1 0 -0.733635 -2.142453 -0.017429
13 1 0 -2.827520 -0.884665 -0.489922
14 1 0 -2.805328 -0.001933 1.036223
15 1 0 -2.827590 0.886508 -0.486652
---------------------------------------------------------------------
7-Ethyl Benzene
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.269959 -1.200094 -0.184120
2 6 0 0.433680 -0.000399 -0.326786
3 6 0 -0.269385 1.199820 -0.184515
4 6 0 -1.633310 1.203282 0.095573
5 6 0 -2.320917 0.000403 0.237440
6 6 0 -1.633860 -1.202998 0.095910
7 6 0 1.922215 -0.000524 -0.592745
8 6 0 2.757106 0.000409 0.699857
9 1 0 2.187307 -0.879477 -1.191733
10 1 0 2.187181 0.877593 -1.193052
11 1 0 0.258837 2.142361 -0.299463
12 1 0 -2.160397 2.146545 0.197907
13 1 0 -3.384399 0.000727 0.452141
14 1 0 -2.161314 -2.145972 0.198487
15 1 0 0.258004 -2.142885 -0.298736
16 1 0 2.536369 0.883983 1.307140
17 1 0 2.536465 -0.882414 1.308430
18 1 0 3.828528 0.000154 0.475187
---------------------------------------------------------------------
8-O-DOH
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.907879 -0.658455 0.000000
2 6 0 -1.877643 0.731730 0.000000
3 6 0 -0.651110 1.398818 0.000000
4 6 0 0.531265 0.672945 0.000000
5 6 0 0.504034 -0.730200 0.000000
6 6 0 -0.719162 -1.388391 0.000000
7 8 0 1.663838 -1.440688 0.000000
8 1 0 -0.720727 -2.472533 0.000000
9 1 0 -2.856600 -1.183475 0.000000
10 1 0 -0.612843 2.485196 0.000000
11 1 0 2.392107 -0.806875 0.000000
12 1 0 -2.798730 1.303258 0.000000
13 8 0 1.786769 1.231367 0.000000
14 1 0 1.714917 2.190320 0.000000
---------------------------------------------------------------------
9-M-DOH
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.227088 -1.087823 0.000000
2 6 0 -0.020984 -1.775366 0.000000
3 6 0 1.198530 -1.100979 0.000000
4 6 0 1.201358 0.294184 0.000000
5 6 0 0.000000 1.003116 0.000000
6 6 0 -1.208231 0.309652 0.000000
7 8 0 2.350987 1.027021 0.000000
8 8 0 -2.409265 0.952889 0.000000
9 1 0 -0.026744 -2.860454 0.000000
10 1 0 2.135830 -1.649413 0.000000
11 1 0 0.028911 2.088356 0.000000
12 1 0 -2.179222 -1.603552 0.000000
13 1 0 -2.256725 1.903515 0.000000
14 1 0 3.102671 0.425572 0.000000
---------------------------------------------------------------------
10-P-DOH
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.695463 1.206427 0.000000
2 1 0 -1.247619 2.139095 0.000000
3 6 0 -1.399663 0.003821 0.000000
4 6 0 -0.695463 -1.200958 0.000000
5 6 0 0.695462 -1.206426 0.000000
6 6 0 1.399663 -0.003821 0.000000
7 6 0 0.695462 1.200959 0.000000
8 1 0 1.247617 -2.139093 0.000000
9 8 0 2.766462 -0.066064 0.000000
10 1 0 1.235614 2.144308 0.000000
11 1 0 3.119092 0.829272 0.000000
12 1 0 -1.235615 -2.144307 0.000000
13 8 0 -2.766462 0.066061 0.000000
14 1 0 -3.119089 -0.829275 0.000000
---------------------------------------------------------------------
11-O-DMeO
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.128337 -1.095455 0.000000
2 1 0 -2.946212 -1.807469 0.000000
3 6 0 -2.378941 0.265299 0.000000
4 6 0 -1.313945 1.173036 0.000000
5 6 0 0.000000 0.720198 0.000000
6 6 0 0.256580 -0.672981 0.000000
7 6 0 -0.809821 -1.564216 0.000000
8 1 0 -3.396812 0.639227 0.000000
9 1 0 -1.519390 2.235691 0.000000
10 8 0 1.101964 1.516196 0.000000
11 8 0 1.569842 -1.024086 0.000000
12 1 0 -0.623262 -2.630359 0.000000
13 6 0 1.886168 -2.400542 0.000000
14 1 0 2.975831 -2.460969 0.000000
15 1 0 1.497194 -2.907782 0.892942
16 1 0 1.497194 -2.907782 -0.892942
17 6 0 0.906965 2.915017 0.000000
18 1 0 1.903535 3.359832 0.000000
19 1 0 0.362734 3.250300 -0.892937
20 1 0 0.362734 3.250300 0.892937
---------------------------------------------------------------------
12-M-DMeO
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.542280 -2.018632 0.000000
2 1 0 -0.753496 -3.083177 0.000000
3 6 0 0.789483 -1.591673 0.000000
4 6 0 1.051183 -0.223037 0.000000
5 6 0 0.000000 0.704899 0.000000
6 6 0 -1.316424 0.256579 0.000000
7 6 0 -1.592500 -1.118959 0.000000
8 1 0 1.589653 -2.318831 0.000000
9 8 0 2.297596 0.326372 0.000000
10 1 0 0.255762 1.755436 0.000000
11 8 0 -2.402476 1.075939 0.000000
12 1 0 -2.625716 -1.443767 0.000000
13 6 0 -2.186671 2.473444 0.000000
14 1 0 -3.176124 2.933823 0.000000
15 1 0 -1.637255 2.798836 0.892826
16 1 0 -1.637255 2.798836 -0.892826
17 6 0 3.410048 -0.546221 0.000000
18 1 0 4.296190 0.090885 0.000000
19 1 0 3.425122 -1.184462 0.892910
20 1 0 3.425122 -1.184462 -0.892910
---------------------------------------------------------------------
13-P-DMeO
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.431821 -0.764490 0.000000
2 1 0 2.434763 -1.176087 0.000000
3 6 0 1.281330 0.629110 0.000000
4 6 0 0.000000 1.171386 0.000000
5 6 0 -1.122735 0.334116 0.000000
6 6 0 -0.968428 -1.048650 0.000000
7 6 0 0.324373 -1.590363 0.000000
8 8 0 2.439387 1.352624 0.000000
9 1 0 -2.106578 0.785258 0.000000
10 8 0 -1.992125 -1.952302 0.000000
11 1 0 0.432805 -2.669041 0.000000
12 6 0 -3.312648 -1.453339 0.000000
13 1 0 -3.969526 -2.325056 0.000000
14 1 0 -3.519545 -0.847831 0.892837
15 1 0 -3.519545 -0.847831 -0.892837
16 6 0 2.337664 2.760602 0.000000
17 1 0 3.360489 3.141664 0.000000
18 1 0 1.816269 3.131544 -0.892838
19 1 0 1.816269 3.131544 0.892838
20 1 0 -0.151756 2.243036 0.000000
---------------------------------------------------------------------
14-O-DFor
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 2.392134 0.144038 0.000000
2 1 0 3.407441 0.526212 0.000000
3 6 0 2.161961 -1.229796 0.000000
4 6 0 0.855512 -1.704922 0.000000
5 6 0 -0.237100 -0.830103 0.000000
6 6 0 0.000000 0.565390 0.000000
7 6 0 1.317886 1.027155 0.000000
8 1 0 2.993928 -1.925563 0.000000
9 1 0 0.669294 -2.774945 0.000000
10 6 0 -1.575509 -1.475824 0.000000
11 6 0 -1.082845 1.601972 0.000000
12 1 0 1.471398 2.100215 0.000000
13 8 0 -0.833907 2.787529 0.000000
14 1 0 -2.115137 1.224097 0.000000
15 8 0 -2.654709 -0.931339 0.000000
16 1 0 -1.510236 -2.587000 0.000000
---------------------------------------------------------------------
15-M-DFor
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.310662 1.173779 -0.000072
2 6 0 -0.237642 2.053500 -0.000076
3 6 0 1.064986 1.553945 0.000016
4 6 0 1.296926 0.176589 0.000121
5 6 0 0.211646 -0.705807 0.000156
6 6 0 -1.088808 -0.212565 0.000042
7 6 0 2.684019 -0.344254 0.000119
8 8 0 2.974170 -1.517054 -0.000278
9 6 0 -2.238303 -1.149808 0.000035
10 8 0 -3.397271 -0.808678 -0.000048
11 1 0 -0.409514 3.124213 -0.000173
12 1 0 1.911374 2.235449 -0.000006
13 1 0 0.407634 -1.774009 0.000263
14 1 0 -2.335253 1.529261 -0.000173
15 1 0 -1.952660 -2.224774 0.000117
16 1 0 3.470259 0.443439 0.000536
---------------------------------------------------------------------
16-P-DFor
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.215061 -0.696352 0.000000
2 6 0 1.211984 0.689896 0.000000
3 6 0 0.000000 1.391189 0.000000
4 6 0 -1.215070 0.696388 0.000000
5 6 0 -1.211911 -0.689889 0.000000
6 6 0 0.000021 -1.391199 0.000000
7 6 0 0.007081 2.874893 0.000000
8 8 0 -0.985590 3.563244 0.000000
9 6 0 -0.007102 -2.874891 0.000000
10 8 0 0.985531 -3.563291 0.000000
11 1 0 2.147722 1.241760 0.000000
12 1 0 -2.137565 1.265689 0.000000
13 1 0 -2.147617 -1.241762 0.000000
14 1 0 2.137596 -1.265576 0.000000
15 1 0 -1.022832 -3.329023 0.000000
16 1 0 1.022783 3.329075 0.000000
---------------------------------------------------------------------
17-O-DVin
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.691258 2.292345 -0.084430
2 1 0 1.235046 3.228318 -0.157269
3 6 0 -0.692114 2.292102 0.084434
4 6 0 -1.373404 1.085382 0.167656
5 6 0 -0.703334 -0.143031 0.080781
6 6 0 0.703438 -0.142803 -0.080585
7 6 0 1.373004 1.085893 -0.167605
8 1 0 -1.236266 3.227876 0.157089
9 1 0 -2.445118 1.084227 0.334766
10 6 0 -1.452750 -1.406365 0.202205
11 6 0 1.453116 -1.405930 -0.201793
12 1 0 2.444671 1.085224 -0.335017
13 6 0 2.713432 -1.607714 0.188727
14 1 0 0.916575 -2.235640 -0.655085
15 1 0 3.201613 -2.564573 0.040980
16 1 0 3.298889 -0.835749 0.678022
17 6 0 -2.712683 -1.608529 -0.189280
18 1 0 -0.916478 -2.235646 0.656635
19 1 0 -3.200924 -2.565344 -0.041426
20 1 0 -3.297785 -0.836784 -0.679354
---------------------------------------------------------------------
18-M-DVin
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.407196 -2.048797 0.000000
2 1 0 -0.569550 -3.121757 0.000000
3 6 0 -1.499747 -1.184538 0.000000
4 6 0 -1.315068 0.203302 0.000000
5 6 0 0.000000 0.689950 0.000000
6 6 0 1.109511 -0.159111 0.000000
7 6 0 0.885232 -1.547251 0.000000
8 1 0 -2.508502 -1.586314 0.000000
9 6 0 -2.495854 1.077923 0.000000
10 1 0 0.173078 1.761569 0.000000
11 6 0 2.453898 0.434873 0.000000
12 1 0 1.725191 -2.232759 0.000000
13 6 0 3.627545 -0.200141 0.000000
14 1 0 2.461348 1.523762 0.000000
15 1 0 4.560170 0.352288 0.000000
16 1 0 3.712893 -1.281603 0.000000
17 6 0 -2.526711 2.412077 0.000000
18 1 0 -3.445190 0.544562 0.000000
19 1 0 -3.469027 2.947780 0.000000
20 1 0 -1.630068 3.022748 0.000000
---------------------------------------------------------------------
19-P-DVin
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.691218 -0.993524 -0.000058
2 6 0 -0.691203 -0.993531 -0.000087
3 6 0 -1.422530 0.208366 -0.000050
4 6 0 -0.694235 1.404929 -0.000004
5 6 0 0.694231 1.404936 0.000028
6 6 0 1.422534 0.208379 0.000005
7 6 0 -2.887760 0.262164 -0.000063
8 6 0 -3.743958 -0.762705 0.000132
9 6 0 2.887765 0.262173 0.000038
10 6 0 3.743942 -0.762713 0.000031
11 1 0 -1.216454 -1.942517 -0.000161
12 1 0 -1.230096 2.349659 0.000015
13 1 0 1.230083 2.349671 0.000069
14 1 0 1.216483 -1.942503 -0.000094
15 1 0 3.297988 1.270947 0.000073
16 1 0 4.814751 -0.594689 0.000059
17 1 0 3.422601 -1.798854 -0.000001
18 1 0 -3.297970 1.270944 -0.000236
19 1 0 -4.814763 -0.594655 0.000098
20 1 0 -3.422647 -1.798854 0.000344
---------------------------------------------------------------------
20-O-DMe
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.956868 0.694978 0.000017
2 1 0 -2.892098 1.245348 0.000041
3 6 0 -1.956847 -0.695054 0.000011
4 6 0 -0.744853 -1.381016 -0.000022
5 6 0 0.476042 -0.704384 -0.000037
6 6 0 0.476004 0.704398 -0.000033
7 6 0 -0.744907 1.380992 -0.000008
8 1 0 -2.891957 -1.245401 0.000027
9 1 0 -0.743193 -2.467359 -0.000030
10 6 0 1.772008 -1.477154 0.000002
11 6 0 1.771930 1.477220 -0.000001
12 1 0 -0.743281 2.467335 -0.000006
13 1 0 1.587657 2.554478 -0.000611
14 1 0 2.384648 1.243543 0.879109
15 1 0 2.385276 1.242602 -0.878412
16 1 0 2.385470 -1.242646 -0.878333
17 1 0 2.384656 -1.243363 0.879139
18 1 0 1.587772 -2.554421 -0.000502
---------------------------------------------------------------------
21-M-DMe
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000233 1.819483 0.004449
2 1 0 0.000332 2.904987 0.003627
3 6 0 -1.207006 1.127281 -0.000511
4 6 0 -1.222177 -0.269804 -0.009376
5 6 0 -0.000117 -0.946678 -0.018112
6 6 0 1.221923 -0.270225 -0.009193
7 6 0 1.207122 1.127078 -0.000264
8 1 0 -2.145370 1.674178 -0.003899
9 6 0 -2.526373 -1.029948 0.009584
10 1 0 -0.000258 -2.034014 -0.035675
11 6 0 2.526277 -1.030114 0.009460
12 1 0 2.145656 1.673708 -0.003480
13 1 0 3.304477 -0.503402 -0.551186
14 1 0 2.897478 -1.157896 1.034031
15 1 0 2.413969 -2.029060 -0.421670
16 1 0 -2.419426 -2.020147 -0.442724
17 1 0 -2.885129 -1.178651 1.035783
18 1 0 -3.311026 -0.492144 -0.531027
---------------------------------------------------------------------
22-P-DMe
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.695696 1.195819 0.007657
2 1 0 1.229848 2.141964 0.012922
3 6 0 1.418357 0.000210 0.012994
4 6 0 0.695551 -1.195629 0.007666
5 6 0 -0.695563 -1.195623 -0.007675
6 6 0 -1.418357 0.000223 -0.012999
7 6 0 -0.695685 1.195825 -0.007666
8 6 0 2.927438 -0.000203 -0.004571
9 1 0 1.229736 -2.141776 0.012974
10 1 0 -1.229756 -2.141766 -0.012995
11 6 0 -2.927437 -0.000197 0.004588
12 1 0 -1.229832 2.141974 -0.012942
13 1 0 -3.333366 0.892388 -0.480667
14 1 0 -3.333313 -0.878191 -0.506830
15 1 0 -3.315680 -0.015672 1.030801
16 1 0 3.333305 -0.878433 0.506445
17 1 0 3.315700 -0.015186 -1.030783
18 1 0 3.333361 0.892156 0.481113
---------------------------------------------------------------------
23-O-DEt
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.236587 1.282653 -0.503874
2 1 0 1.234711 2.293434 -0.903323
3 6 0 2.448092 0.647509 -0.254523
4 6 0 2.448090 -0.647521 0.254520
5 6 0 1.236584 -1.282661 0.503872
6 6 0 0.010696 -0.655506 0.256662
7 6 0 0.010698 0.655502 -0.256662
8 1 0 3.383001 1.159284 -0.458071
9 1 0 3.382998 -1.159299 0.458066
10 1 0 1.234705 -2.293442 0.903322
11 6 0 -1.266918 -1.429779 0.514727
12 6 0 -1.266914 1.429780 -0.514723
13 1 0 -2.067548 -0.760137 0.843178
14 6 0 -1.741303 -2.226776 -0.714168
15 1 0 -1.095786 -2.126759 1.342966
16 1 0 -2.655773 -2.785698 -0.490454
17 1 0 -1.946596 -1.565973 -1.562396
18 1 0 -0.975043 -2.940422 -1.032789
19 6 0 -1.741280 2.226793 0.714168
20 1 0 -1.095785 2.126750 -1.342972
21 1 0 -2.067551 0.760141 -0.843158
22 1 0 -2.655748 2.785719 0.490459
23 1 0 -1.946569 1.565999 1.562404
24 1 0 -0.975012 2.940437 1.032775
---------------------------------------------------------------------
24-M-DEt
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000010 -0.659390 -0.000039
2 6 0 1.178202 0.017270 0.325384
3 6 0 1.162419 1.414804 0.323735
4 6 0 -0.000041 2.108115 -0.000001
5 6 0 -1.162481 1.414776 -0.323744
6 6 0 -1.178212 0.017239 -0.325417
7 6 0 2.448851 -0.744032 0.631020
8 6 0 3.299855 -1.008622 -0.623424
9 6 0 -2.448848 -0.744092 -0.631032
10 6 0 -3.299781 -1.008642 0.623492
11 1 0 2.066401 1.961116 0.577777
12 1 0 -0.000045 3.193625 0.000002
13 1 0 -2.066486 1.961045 -0.577797
14 1 0 0.000029 -1.747446 -0.000078
15 1 0 -3.045696 -0.182200 -1.358819
16 1 0 -2.198424 -1.700498 -1.104435
17 1 0 -4.211627 -1.559343 0.370851
18 1 0 -2.739973 -1.595513 1.358665
19 1 0 -3.591245 -0.068961 1.103366
20 1 0 3.045640 -0.182117 1.358840
21 1 0 2.198414 -1.700428 1.104446
22 1 0 4.211677 -1.559326 -0.370695
23 1 0 2.740107 -1.595525 -1.358620
24 1 0 3.591390 -0.068982 -1.103338
---------------------------------------------------------------------
25-P-DEt
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.675644 1.196378 0.165874
2 1 0 1.195414 2.142142 0.293880
3 6 0 1.377376 -0.000079 0.336885
4 6 0 0.675543 -1.196342 0.165938
5 6 0 -0.675644 -1.196354 -0.165875
6 6 0 -1.377376 0.000105 -0.336885
7 6 0 -0.675543 1.196367 -0.165939
8 6 0 2.855430 0.000077 0.654941
9 1 0 1.195341 -2.142136 0.293986
10 1 0 -1.195414 -2.142117 -0.293881
11 6 0 -2.855430 -0.000054 -0.654940
12 1 0 -1.195341 2.142161 -0.293986
13 6 0 -3.737074 -0.000006 0.606218
14 1 0 -3.098907 0.878315 -1.264054
15 1 0 -3.098706 -0.878564 -1.263963
16 1 0 -4.799783 0.000015 0.343024
17 1 0 -3.538519 -0.883092 1.221876
18 1 0 -3.538667 0.883252 1.221804
19 1 0 3.098719 0.878624 1.263904
20 1 0 3.098893 -0.878255 1.264114
21 6 0 3.737075 -0.000070 -0.606217
22 1 0 4.799783 -0.000093 -0.343023
23 1 0 3.538652 -0.883365 -1.221746
24 1 0 3.538535 0.882979 -1.221933
---------------------------------------------------------------------
26-O-OHMeO
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.015766 -1.391688 0.000007
2 1 0 0.685392 -2.216928 -0.000033
3 6 0 -1.391346 -1.645323 0.000000
4 6 0 -2.294987 -0.591177 0.000005
5 6 0 -1.837275 0.727644 0.000006
6 6 0 -0.475289 0.989331 -0.000009
7 6 0 0.440524 -0.080227 -0.000026
8 1 0 -1.742870 -2.670933 0.000009
9 1 0 -3.361760 -0.786046 0.000025
10 1 0 -2.524132 1.566448 0.000044
11 8 0 -0.022714 2.270832 0.000007
12 8 0 1.752892 0.317717 -0.000108
13 1 0 0.942444 2.227674 0.000248
14 6 0 2.753423 -0.681772 0.000059
15 1 0 3.711187 -0.158901 -0.001077
16 1 0 2.686918 -1.314419 0.894107
17 1 0 2.685701 -1.316023 -0.892762
---------------------------------------------------------------------
27-M-OHMeO
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.832019 -0.347805 0.000000
2 8 0 -2.190355 -0.284675 0.000000
3 6 0 -0.283722 -1.637876 0.000000
4 6 0 1.093017 -1.790614 0.000000
5 6 0 1.943074 -0.684080 0.000000
6 6 0 1.386512 0.592336 0.000000
7 6 0 0.000000 0.770523 0.000000
8 1 0 -0.953747 -2.488663 0.000000
9 1 0 1.519275 -2.788494 0.000000
10 1 0 3.021499 -0.812194 0.000000
11 8 0 2.146138 1.725756 0.000000
12 1 0 -0.385317 1.780690 0.000000
13 1 0 3.075834 1.475988 0.000000
14 6 0 -2.802905 0.990192 0.000000
15 1 0 -3.879163 0.809814 0.000000
16 1 0 -2.534194 1.569076 0.892959
17 1 0 -2.534194 1.569076 -0.892959
---------------------------------------------------------------------
28-P-OHMeO
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.519443 -0.912989 0.000000
2 6 0 -1.301088 0.454127 0.000000
3 6 0 0.000000 0.971470 0.000000
4 6 0 1.081002 0.091696 0.000000
5 6 0 0.857139 -1.287737 0.000000
6 6 0 -0.436384 -1.797039 0.000000
7 8 0 0.100329 2.333596 0.000000
8 6 0 1.393275 2.900124 0.000000
9 8 0 -0.712282 -3.136773 0.000000
10 1 0 -2.132199 1.150201 0.000000
11 1 0 2.099626 0.457098 0.000000
12 1 0 1.707341 -1.965232 0.000000
13 1 0 -2.525637 -1.316248 0.000000
14 1 0 0.116760 -3.625504 0.000000
15 1 0 1.253317 3.982615 0.000000
16 1 0 1.964708 2.612289 0.892942
17 1 0 1.964708 2.612289 -0.892942
---------------------------------------------------------------------
29-O-OHFor
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.385889 0.876174 0.000000
2 1 0 1.739226 1.903780 0.000000
3 6 0 2.281467 -0.175943 0.000000
4 6 0 1.786574 -1.488515 0.000000
5 6 0 0.425800 -1.749559 0.000000
6 6 0 -0.488002 -0.688285 0.000000
7 6 0 0.000000 0.644305 0.000000
8 1 0 3.349495 0.006060 0.000000
9 1 0 2.482588 -2.321474 0.000000
10 1 0 0.041020 -2.762644 0.000000
11 8 0 -1.795924 -0.955478 0.000000
12 6 0 -0.933875 1.755285 0.000000
13 1 0 -2.266733 -0.088735 0.000000
14 8 0 -2.155707 1.637496 0.000000
15 1 0 -0.479666 2.766102 0.000000
---------------------------------------------------------------------
30-M-OHFor
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.015155 -0.806469 0.000077
2 6 0 0.891064 0.284315 -0.000117
3 6 0 0.396131 1.589090 -0.000038
4 6 0 -0.981250 1.798989 0.000026
5 6 0 -1.856095 0.720225 -0.000027
6 6 0 -1.357390 -0.589394 0.000003
7 6 0 2.352106 0.050863 0.000064
8 8 0 2.876311 -1.039144 -0.000114
9 8 0 -2.267425 -1.600256 0.000002
10 1 0 1.085501 2.427413 -0.000067
11 1 0 -1.378985 2.808119 0.000062
12 1 0 -2.930417 0.865718 -0.000112
13 1 0 0.434408 -1.808577 0.000403
14 1 0 -1.803177 -2.444174 0.000005
15 1 0 2.963252 0.980983 0.000677
---------------------------------------------------------------------
31-P-OHFor
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.124995 0.195221 0.000000
2 1 0 -2.107683 0.653665 0.000000
3 6 0 0.000000 1.030391 0.000000
4 6 0 1.275798 0.454285 0.000000
5 6 0 1.437116 -0.921724 0.000000
6 6 0 0.306117 -1.744077 0.000000
7 6 0 -0.977679 -1.180473 0.000000
8 6 0 -0.155893 2.494137 0.000000
9 1 0 2.150424 1.099037 0.000000
10 1 0 2.418169 -1.381734 0.000000
11 8 0 0.510208 -3.084090 0.000000
12 1 0 -1.850260 -1.828616 0.000000
13 1 0 -0.339469 -3.538221 0.000000
14 8 0 -1.215350 3.080940 0.000000
15 1 0 0.807171 3.054517 0.000000
---------------------------------------------------------------------
32-O-OHVin
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.006326 -1.410467 -0.068262
2 6 0 1.357547 -1.667733 -0.020567
3 6 0 2.255756 -0.604044 0.037725
4 6 0 1.780649 0.702104 0.045587
5 6 0 0.409210 0.952671 0.000505
6 6 0 -0.519644 -0.106157 -0.051689
7 8 0 -0.082837 2.225864 0.013981
8 6 0 -1.956673 0.190715 -0.101305
9 6 0 -2.957258 -0.665112 0.120631
10 1 0 1.718757 -2.689820 -0.038262
11 1 0 3.324503 -0.786760 0.071089
12 1 0 2.473987 1.538542 0.089534
13 1 0 -0.701100 -2.240409 -0.138405
14 1 0 -2.200167 1.222498 -0.335048
15 1 0 -3.990335 -0.345334 0.044990
16 1 0 -2.795837 -1.703126 0.392824
17 1 0 0.653330 2.845642 0.025688
---------------------------------------------------------------------
33-M-OHVin
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.924397 0.668298 0.000013
2 6 0 -1.077678 1.767851 0.000011
3 6 0 0.304922 1.601925 -0.000001
4 6 0 0.869131 0.319890 -0.000011
5 6 0 0.007910 -0.787832 -0.000013
6 6 0 -1.372168 -0.616527 0.000001
7 6 0 2.332432 0.190689 -0.000022
8 6 0 3.056804 -0.930225 0.000028
9 8 0 -2.240807 -1.667539 -0.000004
10 1 0 -1.500545 2.767154 0.000019
11 1 0 0.956831 2.469246 -0.000002
12 1 0 0.415818 -1.794949 -0.000031
13 1 0 -3.002564 0.777131 0.000022
14 1 0 -1.739686 -2.489689 -0.000032
15 1 0 2.862153 1.141765 -0.000073
16 1 0 4.140149 -0.894613 0.000012
17 1 0 2.612569 -1.920152 0.000088
---------------------------------------------------------------------
34-P-OHVin
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.266471 0.419589 0.000000
2 1 0 2.149584 1.051755 0.000000
3 6 0 0.000000 1.018080 0.000000
4 6 0 -1.116247 0.163291 0.000000
5 6 0 -0.975875 -1.213729 0.000000
6 6 0 0.299854 -1.786851 0.000000
7 6 0 1.423679 -0.961621 0.000000
8 6 0 -0.101140 2.480936 0.000000
9 1 0 -2.115855 0.584196 0.000000
10 1 0 -1.840890 -1.867108 0.000000
11 8 0 0.379478 -3.146171 0.000000
12 1 0 2.419111 -1.398340 0.000000
13 1 0 1.306275 -3.407436 0.000000
14 6 0 -1.206905 3.229533 0.000000
15 1 0 0.860087 2.993398 0.000000
16 1 0 -1.147469 4.311746 0.000000
17 1 0 -2.205688 2.805789 0.000000
---------------------------------------------------------------------
35-O-OHMe
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -0.627802 2.072431 0.000000
2 1 0 0.037373 2.768242 0.000000
3 6 0 0.000000 0.858137 0.000000
4 6 0 -0.822860 -0.279251 0.000000
5 6 0 -0.202760 -1.527183 0.000000
6 6 0 1.185346 -1.660885 0.000000
7 6 0 1.981075 -0.520960 0.000000
8 6 0 1.388299 0.739502 0.000000
9 6 0 -2.320637 -0.124260 0.000000
10 1 0 -0.827851 -2.415558 0.000000
11 1 0 1.637140 -2.646508 0.000000
12 1 0 3.062758 -0.604019 0.000000
13 1 0 2.003375 1.636239 0.000000
14 1 0 -2.813550 -1.099619 0.000000
15 1 0 -2.663801 0.435583 0.876999
16 1 0 -2.663801 0.435583 -0.876999
---------------------------------------------------------------------
36-M-OHMe
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -2.308707 -1.186808 0.000778
2 1 0 -3.103622 -0.643789 0.005726
3 6 0 -1.215319 -0.370608 0.000918
4 6 0 0.039304 -0.981615 -0.009284
5 6 0 1.203761 -0.215732 -0.010891
6 6 0 1.096510 1.180122 -0.007952
7 6 0 -0.154120 1.787145 0.002278
8 6 0 -1.316432 1.020488 0.007227
9 1 0 0.085790 -2.065554 -0.017415
10 6 0 2.557749 -0.883101 0.008724
11 1 0 1.995173 1.788470 -0.015436
12 1 0 -0.230556 2.869738 0.002299
13 1 0 -2.293350 1.496735 0.011368
14 1 0 3.291228 -0.313293 -0.569591
15 1 0 2.944471 -0.962388 1.032258
16 1 0 2.511799 -1.895645 -0.401549
---------------------------------------------------------------------
37-P-OHMe
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.643727 1.197010 -0.000039
2 6 0 1.377324 0.011084 -0.000042
3 6 0 0.662287 -1.193249 -0.000038
4 6 0 -0.725205 -1.217974 -0.000006
5 6 0 -1.440467 -0.018519 0.000015
6 6 0 -0.749927 1.191595 -0.000006
7 6 0 2.886772 0.016588 0.000051
8 8 0 -2.803314 -0.094319 0.000032
9 1 0 3.280035 1.036870 -0.001280
10 1 0 3.292308 -0.496158 -0.879902
11 1 0 3.292202 -0.493777 0.881450
12 1 0 1.204952 -2.134562 -0.000072
13 1 0 -1.272368 -2.153878 -0.000017
14 1 0 -1.298569 2.130244 -0.000020
15 1 0 1.166490 2.149040 -0.000069
16 1 0 -3.165608 0.797565 0.000036
---------------------------------------------------------------------
38-O-OHEt
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.185641 0.896348 -0.105831
2 6 0 -1.541487 1.090890 0.152123
3 6 0 -2.399861 -0.001758 0.242599
4 6 0 -1.902480 -1.289050 0.072622
5 6 0 -0.544838 -1.468381 -0.187953
6 6 0 0.339356 -0.394190 -0.281562
7 6 0 1.812731 -0.595405 -0.547795
8 6 0 2.682027 -0.449456 0.713970
9 8 0 0.689049 1.944220 -0.203017
10 1 0 -1.922833 2.101111 0.281226
11 1 0 -3.453582 0.159898 0.443841
12 1 0 -2.562852 -2.146559 0.137609
13 1 0 -0.153534 -2.472279 -0.327869
14 1 0 1.960846 -1.591127 -0.979979
15 1 0 2.150251 0.130476 -1.295665
16 1 0 3.739237 -0.607742 0.477587
17 1 0 2.574930 0.550412 1.142499
18 1 0 2.391167 -1.179174 1.476414
19 1 0 0.205131 2.767243 -0.080571
---------------------------------------------------------------------
39-M-OHEt
Standard orientation:
---------------------------------------------------------------------