1{
2 s_m_m2io_version
3 :::
4 2.0.0
5}
6
7f_m_ct {
8 s_m_title
9 s_m_entry_id
10 s_m_entry_name
11 i_sd_NSC
12 s_sd_CAS\_RN
13 s_sd_NCI\_AIDS\_Antiviral\_Screen\_IC50
14 s_sd_NCI\_AIDS\_Antiviral\_Screen\_EC50
15 s_sd_NCI\_AIDS\_Antiviral\_Screen\_Conclusion
16 b_sd_chiral_flag
17 i_sd_version
18 i_m_ct_enhanced_stereo_status
19 s_m_Source_Path
20 s_m_Source_File
21 i_m_Source_File_Index
22 s_m_subgroup_title
23 s_m_subgroupid
24 b_m_subgroup_collapsed
25 r_f3d_dummy
26 i_m_ct_format
27 :::
28 48
29  1
30  NCI_aids_few.1
31  48
32  15716-70-8
33  "2.00E-04	M	=	2.46E-05	3"
34  "2.00E-04	M	>	2.00E-04	3"
35  CI
36  0
37  0
38  0
39  /Users/lorton/Desktop
40  NCI_aids_few.sdf
41  1
42  NCI_aids_few
43  NCI_aids_few
44  0
45  42.123
46  2
47 m_atom[19] {
48  # First column is atom index #
49  i_m_mmod_type
50  r_m_x_coord
51  r_m_y_coord
52  r_m_z_coord
53  i_m_residue_number
54  i_m_color
55  i_m_atomic_number
56  i_m_formal_charge
57  s_m_color_rgb
58  i_m_minimize_atom_index
59  b_m_dummy
60  r_f3d_dummy
61  s_m_dummy
62  :::
63  1 5 1.397061 -2.611162 -1.314020 900 2 6 0 A0A0A0  1 0 <> "19"
64  2 6 0.617928 -3.334828 -0.196596 900 2 6 0 A0A0A0  2 1 <> "18"
65  3 2 2.732411 -2.034793 -0.841139 900 2 6 0 A0A0A0  3 0 <> "17"
66  4 20 2.839828 -0.686768 -0.673014 900 70 8 1 FF2F2F  4 1 <> "16"
67  5 5 3.944737 -2.883585 -0.484556 900 2 6 0 A0A0A0  5 0 <> "15"
68  6 85 3.741314 -0.025539 0.237863 900 4 29 0 1E1EE1  6 1 <> "14"
69  7 2 4.968398 -2.161871 0.387270 900 2 6 0 A0A0A0  7 0 <> "13"
70  8 20 2.794694 0.657596 1.112194 900 70 8 1 FF2F2F  8 1 <> "12"
71  9 20 4.695954 0.864963 -0.371680 900 70 8 1 FF2F2F  9 0 <> "11"
72  10 20 4.624730 -0.950167 0.948767 900 70 8 1 FF2F2F  10 1 <> "10"
73  11 5 6.368986 -2.710753 0.670636 900 2 6 0 A0A0A0  11 <> 9.100000 "9"
74  12 2 2.701594 2.011042 1.258879 900 2 6 0 A0A0A0  12 <> 8.100000 "8"
75  13 2 4.991026 2.116804 0.111189 900 2 6 0 A0A0A0  13 <> 7.100000 "7"
76  14 6 6.354735 -4.065574 1.405169 900 2 6 0 A0A0A0  14 <> 6.100000 "6"
77  15 5 1.361960 2.605791 1.694724 900 2 6 0 A0A0A0  15 <> 5.100000 "5"
78  16 5 3.932152 2.848878 0.932186 900 2 6 0 A0A0A0  16 <> 4.100000 "4"
79  17 5 6.379352 2.690720 -0.184727 900 2 6 0 A0A0A0  17 <> 3.100000 "3"
80  18 6 0.644094 3.380844 0.570671 900 2 6 0 A0A0A0  18 <> 2.100000 "2"
81  19 6 6.344370 4.108667 -0.787523 900 2 6 0 A0A0A0  19 <> 1.100000 "1"
82  :::
83 }
84 m_bond[20] {
85  # First column is bond index #
86  i_m_from
87  i_m_to
88  i_m_order
89  :::
90  1 1 2 1
91  2 1 3 1
92  3 3 4 2
93  4 3 5 1
94  5 4 6 1
95  6 5 7 1
96  7 6 8 1
97  8 6 9 1
98  9 6 10 1
99  10 7 11 1
100  11 7 10 2
101  12 8 12 2
102  13 9 13 2
103  14 11 14 1
104  15 12 15 1
105  16 12 16 1
106  17 13 17 1
107  18 13 16 1
108  19 15 18 1
109  20 17 19 1
110  :::
111 }
112}
113
114