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
|
{
s_m_m2io_version
:::
2.0.0
}
f_m_ct {
s_m_title
s_m_entry_id
s_m_entry_name
i_sd_NSC
s_sd_CAS\_RN
s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50
s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion
b_sd_chiral_flag
i_sd_version
i_m_ct_enhanced_stereo_status
s_m_Source_Path
s_m_Source_File
i_m_Source_File_Index
s_m_subgroup_title
s_m_subgroupid
b_m_subgroup_collapsed
r_f3d_dummy
i_m_ct_format
:::
48
1
NCI_aids_few.1
48
15716-70-8
"2.00E-04 M = 2.46E-05 3"
"2.00E-04 M > 2.00E-04 3"
CI
0
0
0
/Users/lorton/Desktop
NCI_aids_few.sdf
1
NCI_aids_few
NCI_aids_few
0
42.123
2
m_atom[19] {
# First column is atom index #
i_m_mmod_type
r_m_x_coord
r_m_y_coord
r_m_z_coord
i_m_residue_number
i_m_color
i_m_atomic_number
i_m_formal_charge
s_m_color_rgb
i_m_minimize_atom_index
b_m_dummy
r_f3d_dummy
s_m_dummy
:::
1 5 1.397061 -2.611162 -1.314020 900 2 6 0 A0A0A0 1 0 <> "19"
2 6 0.617928 -3.334828 -0.196596 900 2 6 0 A0A0A0 2 1 <> "18"
3 2 2.732411 -2.034793 -0.841139 900 2 6 0 A0A0A0 3 0 <> "17"
4 20 2.839828 -0.686768 -0.673014 900 70 8 1 FF2F2F 4 1 <> "16"
5 5 3.944737 -2.883585 -0.484556 900 2 6 0 A0A0A0 5 0 <> "15"
6 85 3.741314 -0.025539 0.237863 900 4 29 0 1E1EE1 6 1 <> "14"
7 2 4.968398 -2.161871 0.387270 900 2 6 0 A0A0A0 7 0 <> "13"
8 20 2.794694 0.657596 1.112194 900 70 8 1 FF2F2F 8 1 <> "12"
9 20 4.695954 0.864963 -0.371680 900 70 8 1 FF2F2F 9 0 <> "11"
10 20 4.624730 -0.950167 0.948767 900 70 8 1 FF2F2F 10 1 <> "10"
11 5 6.368986 -2.710753 0.670636 900 2 6 0 A0A0A0 11 <> 9.100000 "9"
12 2 2.701594 2.011042 1.258879 900 2 6 0 A0A0A0 12 <> 8.100000 "8"
13 2 4.991026 2.116804 0.111189 900 2 6 0 A0A0A0 13 <> 7.100000 "7"
14 6 6.354735 -4.065574 1.405169 900 2 6 0 A0A0A0 14 <> 6.100000 "6"
15 5 1.361960 2.605791 1.694724 900 2 6 0 A0A0A0 15 <> 5.100000 "5"
16 5 3.932152 2.848878 0.932186 900 2 6 0 A0A0A0 16 <> 4.100000 "4"
17 5 6.379352 2.690720 -0.184727 900 2 6 0 A0A0A0 17 <> 3.100000 "3"
18 6 0.644094 3.380844 0.570671 900 2 6 0 A0A0A0 18 <> 2.100000 "2"
19 6 6.344370 4.108667 -0.787523 900 2 6 0 A0A0A0 19 <> 1.100000 "1"
:::
}
m_bond[20] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
:::
1 1 2 1
2 1 3 1
3 3 4 2
4 3 5 1
5 4 6 1
6 5 7 1
7 6 8 1
8 6 9 1
9 6 10 1
10 7 11 1
11 7 10 2
12 8 12 2
13 9 13 2
14 11 14 1
15 12 15 1
16 12 16 1
17 13 17 1
18 13 16 1
19 15 18 1
20 17 19 1
:::
}
}
|
