blob: def9d92936af1745c46ae9252c15221c9ca72918 (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
|
202
Frame 0, Iteration: 100
C -0.827991 0.082000 0.369001
O 0.330989 -0.757996 0.051986
C 1.518003 0.013995 -0.327002
O 2.689992 -0.786995 0.037005
C 3.878021 0.024000 0.324987
O 5.050999 -0.810998 0.046992
C 6.243000 -0.031011 -0.300995
O 7.409999 -0.840005 0.064999
C 8.597001 -0.035008 0.372989
O 9.769999 -0.862000 0.072009
C 10.957011 -0.074000 -0.274990
O 12.129996 -0.884002 0.069001
H -0.782908 0.294501 1.435576
H -0.812079 1.022569 -0.185141
H 1.570926 0.964824 0.208214
H 1.463564 0.236044 -1.392279
H 3.958152 0.397281 1.345140
H 3.912102 0.841747 -0.395323
H 6.215373 0.903391 0.261645
H 6.297528 0.138889 -1.375133
H 8.596916 0.228727 1.429478
H 8.624246 0.760153 -0.375373
H 11.070321 0.825918 0.333049
H 10.966298 0.193059 -1.330982
C -59.598989 -1.934003 0.232011
O -58.135002 -2.007988 0.232992
C -57.474000 -0.701004 0.216997
O -56.037012 -0.984993 0.226996
C -55.200994 0.215988 0.206989
O -53.814999 -0.256984 0.233997
C -52.831994 0.820989 0.347001
O -51.516994 0.191001 0.205002
C -50.431991 1.153995 0.002009
O -49.180998 0.421006 0.219999
C -48.033997 1.296986 0.469013
O -46.831996 0.498011 0.211995
C -45.643993 1.312983 -0.053992
O -44.479005 0.469000 0.224004
C -43.268990 1.237990 0.530990
O -42.125006 0.379010 0.210000
C -40.907000 1.134987 -0.101001
O -39.769988 0.264011 0.211999
C -38.551994 1.005994 0.552000
O -37.413997 0.146008 0.211000
C -36.197006 0.899000 -0.107005
O -35.057007 0.033003 0.213000
C -33.844994 0.781006 0.564990
O -32.698996 -0.062996 0.211011
C -31.492986 0.705987 -0.109990
O -30.340997 -0.143999 0.204004
C -29.138013 0.617982 0.551993
O -27.982007 -0.212994 0.202999
C -26.781999 0.567990 -0.110986
O -25.622994 -0.273996 0.199000
C -24.424982 0.497008 0.547997
O -23.263002 -0.326990 0.198997
C -22.068006 0.462995 -0.111006
O -20.903999 -0.375998 0.190992
C -19.707002 0.398998 0.530990
O -18.545012 -0.425005 0.182999
C -17.350005 0.363986 -0.129999
O -16.185008 -0.470996 0.178002
C -14.991001 0.306998 0.523008
O -13.825998 -0.516000 0.183001
C -12.628005 0.274993 -0.114984
O -11.466007 -0.563992 0.193995
C -10.272989 0.209003 0.554000
O -9.106009 -0.604991 0.199997
C -7.913994 0.193994 -0.099996
O -6.747003 -0.644990 0.186999
C -5.546001 0.131002 0.515004
O -4.387009 -0.689995 0.149002
C -3.205988 0.101985 -0.206990
O -2.028002 -0.715995 0.096009
H -59.843370 -1.509234 1.203461
H -59.950847 -2.966508 0.136026
H -60.032419 -1.312879 -0.551057
H -57.739231 -0.070305 1.066243
H -57.705883 -0.128698 -0.684177
H -55.409269 0.773149 1.128653
H -55.355358 0.728215 -0.743975
H -52.877935 1.133679 1.394213
H -52.967996 1.562194 -0.439816
H -50.578716 1.890042 0.797248
H -50.371916 1.499590 -1.029398
H -48.012860 1.515061 1.535473
H -48.063504 2.163462 -0.193337
H -45.618031 2.149821 0.646143
H -45.626128 1.543792 -1.118560
H -43.228534 1.476857 1.592418
H -43.229940 2.055247 -0.194814
H -40.874365 2.057688 0.479211
H -40.858915 1.298573 -1.178898
H -38.479129 1.223463 1.616621
H -38.481657 1.950607 0.008101
H -36.107057 1.803330 0.497902
H -36.210715 1.113324 -1.174482
H -33.822130 1.121418 1.603761
H -33.770760 1.647242 -0.094440
H -31.430730 1.600384 0.516215
H -31.410680 0.911054 -1.177845
H -29.182922 0.722729 1.637281
H -29.176656 1.527438 -0.051362
H -26.803574 1.482203 0.486603
H -26.859857 0.755169 -1.183691
H -24.346519 0.664871 1.622836
H -24.422045 1.450355 0.010203
H -22.056367 1.367827 0.499233
H -22.079839 0.649986 -1.184187
H -19.687026 0.533302 1.614432
H -19.637616 1.308047 -0.070784
H -17.378300 1.202284 0.576712
H -17.360915 0.628807 -1.187155
H -15.022161 0.487297 1.600335
H -15.030036 1.244857 -0.037155
H -12.696370 1.142014 0.551060
H -12.553749 0.591277 -1.155577
H -10.206608 0.365363 1.629937
H -10.188856 1.140660 -0.007447
H -7.829261 1.036979 0.587489
H -7.973445 0.436721 -1.160023
H -5.578549 0.317624 1.589724
H -5.574100 1.075947 -0.031240
H -3.113096 0.980132 0.439748
H -3.186260 0.292265 -1.281489
C 13.318998 -0.077998 0.368997
O 14.490000 -0.903990 0.058994
C 15.673990 -0.115009 -0.299002
O 16.850004 -0.918008 0.052003
C 18.033984 -0.105005 0.351999
O 19.209999 -0.924998 0.045999
C 20.390003 -0.131005 -0.311000
O 21.571001 -0.924997 0.045002
C 22.747017 -0.105015 0.352998
O 23.931009 -0.911996 0.038994
C 25.100008 -0.104017 -0.323003
O 26.291001 -0.883996 0.031999
C 27.458005 -0.048013 0.336005
O 28.650995 -0.839996 0.018998
C 29.808000 -0.018011 -0.349017
O 31.009996 -0.775999 0.014004
C 32.158986 0.078983 0.327998
O 33.368000 -0.691988 0.021003
C 34.518006 0.149994 -0.322013
O 35.725002 -0.602988 0.028005
C 36.871007 0.253998 0.345005
O 38.080997 -0.512001 0.034005
C 39.233995 0.333999 -0.288997
O 40.436001 -0.446004 0.013991
C 41.610996 0.386995 0.286019
O 42.789998 -0.439998 0.017991
C 43.998001 0.345994 -0.248988
O 45.139000 -0.534989 0.011000
C 46.391999 0.191005 0.232990
O 47.473992 -0.774995 0.031994
C 48.791987 -0.151003 -0.103981
O 49.771001 -1.234003 0.002990
C 51.159006 -0.766012 0.019010
O 51.989996 -1.971008 0.007988
C 53.427997 -1.691999 0.008006
O 54.086003 -2.998991 0.008011
C 55.548993 -2.923001 0.004996
O 56.017010 -4.306992 0.006000
H 13.364548 0.221389 1.416130
H 13.345611 0.828542 -0.239824
H 15.628491 0.878197 0.150874
H 15.687363 -0.075855 -1.388269
H 18.057007 0.278505 1.380451
H 17.948445 0.682112 -0.398480
H 20.403613 0.790827 0.270842
H 20.340995 -0.021379 -1.395231
H 22.861993 0.123599 1.417371
H 22.762965 0.822559 -0.224558
H 25.081184 0.786110 0.312280
H 25.060444 0.031826 -1.403122
H 27.584727 0.043426 1.417603
H 27.528624 0.847654 -0.307613
H 29.817847 0.945872 0.163414
H 29.813168 0.165629 -1.424427
H 32.012953 0.346547 1.377443
H 32.159370 0.954183 -0.324271
H 34.558330 1.124665 0.172230
H 34.549645 0.248956 -1.412437
H 36.841506 0.504738 1.404997
H 36.916090 1.094538 -0.369693
H 39.210261 1.155316 0.430376
H 39.236403 0.631269 -1.342554
H 41.491636 0.604819 1.347467
H 41.704905 1.308590 -0.305883
H 43.997645 1.145678 0.494479
H 44.018448 0.838785 -1.227829
H 46.473212 0.651118 1.217185
H 46.542814 0.863485 -0.612348
H 48.856029 0.489078 0.780919
H 48.909922 0.358291 -1.059502
H 51.316809 -0.288939 0.985834
H 51.352996 -0.138887 -0.854369
H 53.647326 -1.116734 0.909045
H 53.651701 -1.145499 -0.915908
H 55.964259 -2.435107 0.891403
H 55.762752 -2.416316 -0.940954
H 56.981302 -4.284748 0.059723
|