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|
{
s_m_m2io_version
:::
2.0.0
}
f_m_ct {
s_m_title
b_sd_chiral_flag
i_sd_version
i_m_ct_enhanced_stereo_status
s_st_EZ_1
s_st_EZ_2
i_m_ct_format
:::
""
0
0
0
1_2_3_4_E
3_4_5_6_Z
2
m_depend[2] {
# First column is dependency index #
i_m_depend_dependency
s_m_depend_property
:::
1 10 s_st_EZ_1
2 10 s_st_EZ_2
:::
}
m_atom[6] {
# 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
:::
1 6 -1.683500 -0.582600 0.000000 900 2 6
2 7 -1.131500 0.030500 0.000000 900 2 6
3 7 -0.306500 0.030500 0.000000 900 2 6
4 7 0.306500 0.582600 0.000000 900 2 6
5 7 1.131500 0.582600 0.000000 900 2 6
6 6 1.683500 -0.030500 0.000000 900 2 6
:::
}
m_bond[5] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
:::
1 1 2 1
2 2 3 2
3 3 4 1
4 4 5 2
5 5 6 1
:::
}
}
f_m_ct {
s_m_title
b_sd_chiral_flag
i_sd_version
s_st_Chirality_1
s_st_Chirality_2
i_m_ct_enhanced_stereo_status
i_m_ct_format
:::
""
0
0
2_R_1_3_5_4
5_S_6_2_7
0
2
m_depend[2] {
# First column is dependency index #
i_m_depend_dependency
s_m_depend_property
:::
1 10 s_st_Chirality_1
2 10 s_st_Chirality_2
:::
}
m_atom[7] {
# 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_sd_original_parity
:::
1 57 -1.182200 -0.023400 0.000000 900 9 17 <>
2 3 -0.357200 -0.023400 0.000000 900 2 6 1
3 56 0.055100 0.690900 0.000000 900 8 9 <>
4 41 0.127600 -0.690900 0.000000 900 21 1 <>
5 4 0.467700 -0.023400 0.000000 900 2 6 1
6 56 1.182200 0.389000 0.000000 900 8 9 <>
7 6 1.135200 -0.508400 0.000000 900 2 6 <>
:::
}
m_bond[6] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
i_sd_original_parity
:::
1 1 2 1 <>
2 2 5 1 <>
3 2 3 1 3
4 2 4 1 <>
5 5 7 1 1
6 5 6 1 <>
:::
}
}
f_m_ct {
s_m_title
b_sd_chiral_flag
i_sd_version
s_st_AtomNumChirality_1
s_st_AtomNumChirality_2
i_m_ct_enhanced_stereo_status
i_m_ct_format
:::
""
0
0
3_ANR_2_4_8
6_ANR_1_5_7
0
2
m_depend[2] {
# First column is dependency index #
i_m_depend_dependency
s_m_depend_property
:::
1 10 s_st_AtomNumChirality_1
2 10 s_st_AtomNumChirality_2
:::
}
m_atom[8] {
# 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_sd_original_parity
:::
1 5 0.000000 0.825000 0.000000 900 2 6 <>
2 5 -0.714500 0.412500 0.000000 900 2 6 <>
3 4 -0.714500 -0.412600 0.000000 900 2 6 1
4 5 0.000000 -0.825000 0.000000 900 2 6 <>
5 5 0.714500 -0.412600 0.000000 900 2 6 <>
6 4 0.714500 0.412500 0.000000 900 2 6 1
7 6 1.429000 0.825100 0.000000 900 2 6 <>
8 6 -1.429000 -0.825100 0.000000 900 2 6 <>
:::
}
m_bond[8] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
i_sd_original_parity
:::
1 1 2 1 <>
2 1 6 1 <>
3 2 3 1 <>
4 3 4 1 <>
5 3 8 1 1
6 4 5 1 <>
7 5 6 1 <>
8 6 7 1 3
:::
}
}
f_m_ct {
s_m_title
b_sd_chiral_flag
i_sd_version
s_st_Chirality_1
s_st_Chirality_2
i_m_ct_enhanced_stereo_status
i_m_ct_format
:::
"intentionally bad chirality props"
0
0
2_bad_chirality
5_?_6_2_7
0
2
m_depend[2] {
# First column is dependency index #
i_m_depend_dependency
s_m_depend_property
:::
1 10 s_st_Chirality_1
2 10 s_st_Chirality_2
:::
}
m_atom[7] {
# 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_sd_original_parity
:::
1 57 -1.182200 -0.023400 0.000000 900 9 17 <>
2 3 -0.357200 -0.023400 0.000000 900 2 6 1
3 56 0.055100 0.690900 0.000000 900 8 9 <>
4 41 0.127600 -0.690900 0.000000 900 21 1 <>
5 4 0.467700 -0.023400 0.000000 900 2 6 1
6 56 1.182200 0.389000 0.000000 900 8 9 <>
7 6 1.135200 -0.508400 0.000000 900 2 6 <>
:::
}
m_bond[6] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
i_sd_original_parity
:::
1 1 2 1 <>
2 2 5 1 <>
3 2 3 1 3
4 2 4 1 <>
5 5 7 1 1
6 5 6 1 <>
:::
}
}
f_m_ct {
s_m_title
b_sd_chiral_flag
i_sd_version
s_st_Chirality_1
s_st_Chirality_2
i_m_ct_enhanced_stereo_status
i_m_ct_format
:::
""
0
0
2_?_1_3_5_4
5_?_6_2_7
0
2
m_depend[2] {
# First column is dependency index #
i_m_depend_dependency
s_m_depend_property
:::
1 10 s_st_Chirality_1
2 10 s_st_Chirality_2
:::
}
m_atom[7] {
# 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_sd_original_parity
:::
1 57 -1.182200 -0.023400 0.000000 900 9 17 <>
2 3 -0.357200 -0.023400 0.000000 900 2 6 1
3 56 0.055100 0.690900 0.000000 900 8 9 <>
4 41 0.127600 -0.690900 0.000000 900 21 1 <>
5 4 0.467700 -0.023400 0.000000 900 2 6 1
6 56 1.182200 0.389000 0.000000 900 8 9 <>
7 6 1.135200 -0.508400 0.000000 900 2 6 <>
:::
}
m_bond[6] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
i_sd_original_parity
:::
1 1 2 1 <>
2 2 5 1 <>
3 2 3 1 3
4 2 4 1 <>
5 5 7 1 1
6 5 6 1 <>
:::
}
}
|
