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