Datasets:

File size: 7,375 Bytes
04e82a3
 
 
 
fc81212
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
04e82a3
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
fc81212
04e82a3
 
 
 
fc81212
04e82a3
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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
5zk7_ligand
     RDKit          3D

 87 87  0  0  0  0  0  0  0  0999 V2000
    6.4526    1.8783    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114    0.9236    0.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0902    3.1525    1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0963    1.8291    0.9221 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    0.8892    0.2487 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7539    1.3342    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086    2.1218    1.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290   -0.6035    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -1.0618    1.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6204   -0.6800    2.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8810   -0.9596    2.1353 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8024   -1.8860    2.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721   -2.7844    3.3646 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.9008   -1.9245    1.6244 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    0.8318   -0.2695 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792    1.2150   -0.1292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3793    0.0765    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -1.0950    0.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    1.4579   -1.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    2.5524   -2.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600    3.9012   -1.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669    2.2324   -3.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940    4.9131   -2.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022    3.2437   -4.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610    4.5738   -3.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024    5.5265   -4.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349    0.4742    1.2215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5568   -0.4974    1.6167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7426   -0.3327    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798    0.5584   -0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300   -0.2593    3.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9212   -1.3009    3.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7663   -1.2454    0.8067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0323   -1.1037    0.0889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9378   -0.1996    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1648   -0.1982    0.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6620   -2.4790   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7356   -2.4375   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4338   -3.7803   -1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5770   -4.7854   -2.1031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3061   -4.8465   -3.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7608   -3.9367   -4.2843 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.5585   -5.8507   -3.8865 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251    3.1028    2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0625    3.2802    0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663    4.0148    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332    2.6753    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    1.0582   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3675   -0.9215    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503   -1.1753    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910   -0.7095    2.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.1587    1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6099    0.3867    3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988   -1.2037    3.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1058   -0.3236    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629   -2.7916    3.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875   -3.4750    3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6361   -2.6029    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0264   -1.2590    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   -0.0024   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    2.1177    0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392    1.7186   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823    0.5294   -2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181    4.1776   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601    1.1971   -3.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994    5.9507   -2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778    2.9963   -4.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    6.4044   -4.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908    1.3983    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806   -1.5209    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555    0.6984    3.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.2562    3.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618   -1.1792    4.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7688   -1.7366    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8363   -0.5841   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4243    0.5582    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8800   -3.1840   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0937   -2.8724    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5013   -1.6979   -1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2784   -2.1133   -2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7471   -4.1904   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3452   -3.6707   -2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2594   -5.5576   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3436   -3.1666   -3.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5601   -3.9939   -5.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2027   -6.5836   -3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3518   -5.9318   -4.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  8  1  0
  6  7  2  0
  6 15  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 15 16  1  0
 16 17  1  0
 16 19  1  0
 17 18  2  0
 17 27  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 21 23  1  0
 22 24  2  0
 23 25  2  0
 24 25  1  0
 25 26  1  0
 27 28  1  0
 28 29  1  0
 28 31  1  0
 29 30  2  0
 29 33  1  0
 31 32  1  0
 33 34  1  0
 34 35  1  0
 34 37  1  0
 35 36  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  5 48  1  6
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 16 61  1  1
 19 62  1  0
 19 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  1
 31 71  1  0
 31 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  6
 35 76  1  0
 37 77  1  0
 37 78  1  0
 38 79  1  0
 38 80  1  0
 39 81  1  0
 39 82  1  0
 40 83  1  0
 42 84  1  0
 42 85  1  0
 43 86  1  0
 43 87  1  0
M  CHG  2  13   1  42   1
M  END
>  <_TriposChargeType>  (1) 
GAST_HUCK

$$$$