Datasets:

File size: 5,663 Bytes
cc37699
 
 
 
e654599
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
cc37699
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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
6cjs_ligand
     RDKit          3D

 66 69  0  0  0  0  0  0  0  0999 V2000
   -2.5840   -2.9746    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0818   -4.3108    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707   -4.0897   -0.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3491   -3.6415   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0419   -2.6147    1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   -1.9510    0.7359 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.4438   -0.7558    1.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    0.0251    1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923    0.8617    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598    1.5650   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233   -0.0916    1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    0.6095    1.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    1.4394    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282    2.1491   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094    3.5448   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    4.6777    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5381    4.5370    0.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    5.9116   -0.0466 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161    7.1571    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    7.5647   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726    3.7446   -0.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127    2.4933   -0.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944    1.5359   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    0.1613   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -0.7599   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410   -2.1142   -1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3654   -3.0393   -2.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813   -4.1834   -1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240   -3.5630   -3.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848   -2.5286   -1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576   -3.8350   -1.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513   -1.6308   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812   -0.2950   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    0.5094    0.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8064   -2.5529    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950   -3.1010    1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026   -4.9884    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -4.8086   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771   -4.5066    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0037   -3.1925   -0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8204   -1.8464    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494   -3.0951    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7823   -1.6132   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3457   -1.1152    2.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3302   -0.1108    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189    0.9978   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    2.2230   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392   -0.7188    2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    0.5086    2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    5.9228   -0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023    7.0522    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506    7.9184    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    8.5214   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483    6.8160   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    7.6707   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337   -0.4144   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -2.4549   -2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -3.8010   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -4.9028   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708   -4.7341   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -4.1170   -4.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729   -4.2381   -3.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -2.7374   -4.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812   -3.9331   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4184   -1.9509   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    1.4441    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 11  1  0
  9 10  1  0
 10 13  2  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 23  2  0
 15 16  1  0
 15 21  2  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 33  1  0
 25 26  1  0
 26 27  1  0
 26 30  2  0
 27 28  1  0
 27 29  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 25 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 31 64  1  0
 32 65  1  0
 34 66  1  0
M  CHG  1   6   1
M  END
>  <_TriposChargeType>  (1) 
GAST_HUCK

$$$$