You are on page 1of 4

<?xml version="1.0"?

>
<PC-Compounds
xmlns="http://www.ncbi.nlm.nih.gov"
xmlns:xs="http://www.w3.org/2001/XMLSchema-instance"
xs:schemaLocation="http://www.ncbi.nlm.nih.gov
ftp://ftp.ncbi.nlm.nih.gov/pubchem/specifications/pubchem.xsd"
>
<PC-Compound><PC-Compound_id><PC-CompoundType><PC-CompoundType_id><PC-
CompoundType_id_cid>240</PC-CompoundType_id_cid></PC-CompoundType_id></PC-
CompoundType></PC-Compound_id><PC-Compound_atoms><PC-Atoms><PC-Atoms_aid><PC-
Atoms_aid_E>1</PC-Atoms_aid_E><PC-Atoms_aid_E>2</PC-Atoms_aid_E><PC-
Atoms_aid_E>3</PC-Atoms_aid_E><PC-Atoms_aid_E>4</PC-Atoms_aid_E><PC-
Atoms_aid_E>5</PC-Atoms_aid_E><PC-Atoms_aid_E>6</PC-Atoms_aid_E><PC-
Atoms_aid_E>7</PC-Atoms_aid_E><PC-Atoms_aid_E>8</PC-Atoms_aid_E><PC-
Atoms_aid_E>9</PC-Atoms_aid_E><PC-Atoms_aid_E>10</PC-Atoms_aid_E><PC-
Atoms_aid_E>11</PC-Atoms_aid_E><PC-Atoms_aid_E>12</PC-Atoms_aid_E><PC-
Atoms_aid_E>13</PC-Atoms_aid_E><PC-Atoms_aid_E>14</PC-Atoms_aid_E></PC-
Atoms_aid><PC-Atoms_element><PC-Element value="o">8</PC-Element><PC-Element
value="c">6</PC-Element><PC-Element value="c">6</PC-Element><PC-Element
value="c">6</PC-Element><PC-Element value="c">6</PC-Element><PC-Element
value="c">6</PC-Element><PC-Element value="c">6</PC-Element><PC-Element
value="c">6</PC-Element><PC-Element value="h">1</PC-Element><PC-Element
value="h">1</PC-Element><PC-Element value="h">1</PC-Element><PC-Element
value="h">1</PC-Element><PC-Element value="h">1</PC-Element><PC-Element
value="h">1</PC-Element></PC-Atoms_element></PC-Atoms></PC-Compound_atoms><PC-
Compound_bonds><PC-Bonds><PC-Bonds_aid1><PC-Bonds_aid1_E>1</PC-Bonds_aid1_E><PC-
Bonds_aid1_E>2</PC-Bonds_aid1_E><PC-Bonds_aid1_E>2</PC-Bonds_aid1_E><PC-
Bonds_aid1_E>2</PC-Bonds_aid1_E><PC-Bonds_aid1_E>3</PC-Bonds_aid1_E><PC-
Bonds_aid1_E>3</PC-Bonds_aid1_E><PC-Bonds_aid1_E>4</PC-Bonds_aid1_E><PC-
Bonds_aid1_E>4</PC-Bonds_aid1_E><PC-Bonds_aid1_E>5</PC-Bonds_aid1_E><PC-
Bonds_aid1_E>5</PC-Bonds_aid1_E><PC-Bonds_aid1_E>6</PC-Bonds_aid1_E><PC-
Bonds_aid1_E>6</PC-Bonds_aid1_E><PC-Bonds_aid1_E>7</PC-Bonds_aid1_E><PC-
Bonds_aid1_E>8</PC-Bonds_aid1_E></PC-Bonds_aid1><PC-Bonds_aid2><PC-
Bonds_aid2_E>8</PC-Bonds_aid2_E><PC-Bonds_aid2_E>3</PC-Bonds_aid2_E><PC-
Bonds_aid2_E>4</PC-Bonds_aid2_E><PC-Bonds_aid2_E>8</PC-Bonds_aid2_E><PC-
Bonds_aid2_E>5</PC-Bonds_aid2_E><PC-Bonds_aid2_E>9</PC-Bonds_aid2_E><PC-
Bonds_aid2_E>6</PC-Bonds_aid2_E><PC-Bonds_aid2_E>10</PC-Bonds_aid2_E><PC-
Bonds_aid2_E>7</PC-Bonds_aid2_E><PC-Bonds_aid2_E>11</PC-Bonds_aid2_E><PC-
Bonds_aid2_E>7</PC-Bonds_aid2_E><PC-Bonds_aid2_E>12</PC-Bonds_aid2_E><PC-
Bonds_aid2_E>13</PC-Bonds_aid2_E><PC-Bonds_aid2_E>14</PC-Bonds_aid2_E></PC-
Bonds_aid2><PC-Bonds_order><PC-BondType value="double">2</PC-BondType><PC-
BondType value="double">2</PC-BondType><PC-BondType value="single">1</PC-
BondType><PC-BondType value="single">1</PC-BondType><PC-BondType
value="single">1</PC-BondType><PC-BondType value="single">1</PC-BondType><PC-
BondType value="double">2</PC-BondType><PC-BondType value="single">1</PC-
BondType><PC-BondType value="double">2</PC-BondType><PC-BondType
value="single">1</PC-BondType><PC-BondType value="single">1</PC-BondType><PC-
BondType value="single">1</PC-BondType><PC-BondType value="single">1</PC-
BondType><PC-BondType value="single">1</PC-BondType></PC-Bonds_order></PC-
Bonds></PC-Compound_bonds><PC-Compound_coords><PC-Coordinates><PC-
Coordinates_type><PC-CoordinateType value="threed">2</PC-CoordinateType><PC-
CoordinateType value="computed">5</PC-CoordinateType><PC-CoordinateType
value="units-angstroms">10</PC-CoordinateType></PC-Coordinates_type><PC-
Coordinates_aid><PC-Coordinates_aid_E>1</PC-Coordinates_aid_E><PC-
Coordinates_aid_E>2</PC-Coordinates_aid_E><PC-Coordinates_aid_E>3</PC-
Coordinates_aid_E><PC-Coordinates_aid_E>4</PC-Coordinates_aid_E><PC-
Coordinates_aid_E>5</PC-Coordinates_aid_E><PC-Coordinates_aid_E>6</PC-
Coordinates_aid_E><PC-Coordinates_aid_E>7</PC-Coordinates_aid_E><PC-
Coordinates_aid_E>8</PC-Coordinates_aid_E><PC-Coordinates_aid_E>9</PC-
Coordinates_aid_E><PC-Coordinates_aid_E>10</PC-Coordinates_aid_E><PC-
Coordinates_aid_E>11</PC-Coordinates_aid_E><PC-Coordinates_aid_E>12</PC-
Coordinates_aid_E><PC-Coordinates_aid_E>13</PC-Coordinates_aid_E><PC-
Coordinates_aid_E>14</PC-Coordinates_aid_E></PC-Coordinates_aid><PC-
Coordinates_conformers><PC-Conformer><PC-Conformer_x><PC-
Conformer_x_E>2.8466</PC-Conformer_x_E><PC-Conformer_x_E>0.5644</PC-
Conformer_x_E><PC-Conformer_x_E>-0.3437</PC-Conformer_x_E><PC-
Conformer_x_E>0.1013</PC-Conformer_x_E><PC-Conformer_x_E>-1.7147</PC-
Conformer_x_E><PC-Conformer_x_E>-1.2698</PC-Conformer_x_E><PC-Conformer_x_E>-
2.1777</PC-Conformer_x_E><PC-Conformer_x_E>1.9937</PC-Conformer_x_E><PC-
Conformer_x_E>0.0016</PC-Conformer_x_E><PC-Conformer_x_E>0.7902</PC-
Conformer_x_E><PC-Conformer_x_E>-2.4218</PC-Conformer_x_E><PC-Conformer_x_E>-
1.6308</PC-Conformer_x_E><PC-Conformer_x_E>-3.2452</PC-Conformer_x_E><PC-
Conformer_x_E>2.2986</PC-Conformer_x_E></PC-Conformer_x><PC-Conformer_y><PC-
Conformer_y_E>-0.387</PC-Conformer_y_E><PC-Conformer_y_E>0.2371</PC-
Conformer_y_E><PC-Conformer_y_E>1.296</PC-Conformer_y_E><PC-Conformer_y_E>-
1.0787</PC-Conformer_y_E><PC-Conformer_y_E>1.0393</PC-Conformer_y_E><PC-
Conformer_y_E>-1.3354</PC-Conformer_y_E><PC-Conformer_y_E>-0.2764</PC-
Conformer_y_E><PC-Conformer_y_E>0.505</PC-Conformer_y_E><PC-
Conformer_y_E>2.3267</PC-Conformer_y_E><PC-Conformer_y_E>-1.9194</PC-
Conformer_y_E><PC-Conformer_y_E>1.8637</PC-Conformer_y_E><PC-Conformer_y_E>-
2.3599</PC-Conformer_y_E><PC-Conformer_y_E>-0.4764</PC-Conformer_y_E><PC-
Conformer_y_E>1.5653</PC-Conformer_y_E></PC-Conformer_y><PC-Conformer_z><PC-
Conformer_z_E>0.0002</PC-Conformer_z_E><PC-Conformer_z_E>0</PC-
Conformer_z_E><PC-Conformer_z_E>0</PC-Conformer_z_E><PC-Conformer_z_E>0</PC-
Conformer_z_E><PC-Conformer_z_E>0.0001</PC-Conformer_z_E><PC-Conformer_z_E>-
0.0001</PC-Conformer_z_E><PC-Conformer_z_E>0</PC-Conformer_z_E><PC-
Conformer_z_E>-0.0003</PC-Conformer_z_E><PC-Conformer_z_E>0</PC-
Conformer_z_E><PC-Conformer_z_E>-0.0001</PC-Conformer_z_E><PC-
Conformer_z_E>0.0001</PC-Conformer_z_E><PC-Conformer_z_E>-0.0001</PC-
Conformer_z_E><PC-Conformer_z_E>0</PC-Conformer_z_E><PC-Conformer_z_E>-
0.0006</PC-Conformer_z_E></PC-Conformer_z><PC-Conformer_data><PC-InfoData><PC-
InfoData_urn><PC-Urn><PC-Urn_label>Conformer</PC-Urn_label><PC-Urn_name>ID</PC-
Urn_name><PC-Urn_datatype><PC-UrnDataType value="uint64">11</PC-
UrnDataType></PC-Urn_datatype><PC-Urn_version>2.1</PC-Urn_version><PC-
Urn_software>PubChem</PC-Urn_software><PC-Urn_source>ncbi.nlm.nih.gov</PC-
Urn_source><PC-Urn_release>2009.12.11</PC-Urn_release></PC-Urn></PC-
InfoData_urn><PC-InfoData_value><PC-InfoData_value_sval>000000F000000001</PC-
InfoData_value_sval></PC-InfoData_value></PC-InfoData><PC-InfoData><PC-
InfoData_urn><PC-Urn><PC-Urn_label>Energy</PC-Urn_label><PC-Urn_name>MMFF94
NoEstat</PC-Urn_name><PC-Urn_datatype><PC-UrnDataType value="double">7</PC-
UrnDataType></PC-Urn_datatype><PC-Urn_version>1.6.0</PC-Urn_version><PC-
Urn_software>Szybki</PC-Urn_software><PC-Urn_source>openeye.com</PC-
Urn_source><PC-Urn_release>2012.01.18</PC-Urn_release></PC-Urn></PC-
InfoData_urn><PC-InfoData_value><PC-InfoData_value_fval>18.0728</PC-
InfoData_value_fval></PC-InfoData_value></PC-InfoData><PC-InfoData><PC-
InfoData_urn><PC-Urn><PC-Urn_label>Feature</PC-Urn_label><PC-Urn_name>Self
Overlap</PC-Urn_name><PC-Urn_datatype><PC-UrnDataType value="double">7</PC-
UrnDataType></PC-Urn_datatype><PC-Urn_version>2.1</PC-Urn_version><PC-
Urn_software>PubChem</PC-Urn_software><PC-Urn_source>ncbi.nlm.nih.gov</PC-
Urn_source><PC-Urn_release>2012.01.18</PC-Urn_release></PC-Urn></PC-
InfoData_urn><PC-InfoData_value><PC-InfoData_value_fval>10.148</PC-
InfoData_value_fval></PC-InfoData_value></PC-InfoData><PC-InfoData><PC-
InfoData_urn><PC-Urn><PC-Urn_label>Fingerprint</PC-Urn_label><PC-
Urn_name>Shape</PC-Urn_name><PC-Urn_datatype><PC-UrnDataType
value="stringlist">2</PC-UrnDataType></PC-Urn_datatype><PC-Urn_version>2.1</PC-
Urn_version><PC-Urn_software>PubChem</PC-Urn_software><PC-
Urn_source>ncbi.nlm.nih.gov</PC-Urn_source><PC-Urn_release>2012.11.26</PC-
Urn_release></PC-Urn></PC-InfoData_urn><PC-InfoData_value><PC-
InfoData_value_slist><PC-InfoData_value_slist_E>16714656 1
18409731763581766061</PC-InfoData_value_slist_E><PC-
InfoData_value_slist_E>18185500 45 18263078975662380655</PC-
InfoData_value_slist_E><PC-InfoData_value_slist_E>21040471 1
18338797793165636005</PC-InfoData_value_slist_E><PC-
InfoData_value_slist_E>23552423 10 18187929525178951646</PC-
InfoData_value_slist_E><PC-InfoData_value_slist_E>29004967 10
16200157598908099156</PC-InfoData_value_slist_E><PC-
InfoData_value_slist_E>369184 2 15195566792725449510</PC-
InfoData_value_slist_E><PC-InfoData_value_slist_E>5084963 1
18412544318583771616</PC-InfoData_value_slist_E></PC-InfoData_value_slist></PC-
InfoData_value></PC-InfoData><PC-InfoData><PC-InfoData_urn><PC-Urn><PC-
Urn_label>Shape</PC-Urn_label><PC-Urn_name>Multipoles</PC-Urn_name><PC-
Urn_datatype><PC-UrnDataType value="doublevec">8</PC-UrnDataType></PC-
Urn_datatype><PC-Urn_version>1.8.1</PC-Urn_version><PC-Urn_software>OEShape</PC-
Urn_software><PC-Urn_source>openeye.com</PC-Urn_source><PC-
Urn_release>2012.01.18</PC-Urn_release></PC-Urn></PC-InfoData_urn><PC-
InfoData_value><PC-InfoData_value_fvec><PC-InfoData_value_fvec_E>158.77</PC-
InfoData_value_fvec_E><PC-InfoData_value_fvec_E>3.12</PC-
InfoData_value_fvec_E><PC-InfoData_value_fvec_E>1.41</PC-
InfoData_value_fvec_E><PC-InfoData_value_fvec_E>0.6</PC-
InfoData_value_fvec_E><PC-InfoData_value_fvec_E>1.61</PC-
InfoData_value_fvec_E><PC-InfoData_value_fvec_E>0.02</PC-
InfoData_value_fvec_E><PC-InfoData_value_fvec_E>0</PC-InfoData_value_fvec_E><PC-
InfoData_value_fvec_E>0.14</PC-InfoData_value_fvec_E><PC-
InfoData_value_fvec_E>0</PC-InfoData_value_fvec_E><PC-InfoData_value_fvec_E>-
0.45</PC-InfoData_value_fvec_E><PC-InfoData_value_fvec_E>0</PC-
InfoData_value_fvec_E><PC-InfoData_value_fvec_E>-0.03</PC-
InfoData_value_fvec_E><PC-InfoData_value_fvec_E>-0.01</PC-
InfoData_value_fvec_E><PC-InfoData_value_fvec_E>0</PC-
InfoData_value_fvec_E></PC-InfoData_value_fvec></PC-InfoData_value></PC-
InfoData><PC-InfoData><PC-InfoData_urn><PC-Urn><PC-Urn_label>Shape</PC-
Urn_label><PC-Urn_name>Self
Overlap</PC-Urn_name><PC-Urn_datatype><PC-UrnDataType value="double">7</PC-
UrnDataType></PC-Urn_datatype><PC-Urn_version>2.1</PC-Urn_version><PC-
Urn_software>PubChem</PC-Urn_software><PC-Urn_source>ncbi.nlm.nih.gov</PC-
Urn_source><PC-Urn_release>2012.01.18</PC-Urn_release></PC-Urn></PC-
InfoData_urn><PC-InfoData_value><PC-InfoData_value_fval>329.455</PC-
InfoData_value_fval></PC-InfoData_value></PC-InfoData><PC-InfoData><PC-
InfoData_urn><PC-Urn><PC-Urn_label>Shape</PC-Urn_label><PC-Urn_name>Volume</PC-
Urn_name><PC-Urn_datatype><PC-UrnDataType value="double">7</PC-UrnDataType></PC-
Urn_datatype><PC-Urn_version>1.8.1</PC-Urn_version><PC-Urn_software>OEShape</PC-
Urn_software><PC-Urn_source>openeye.com</PC-Urn_source><PC-
Urn_release>2012.01.18</PC-Urn_release></PC-Urn></PC-InfoData_urn><PC-
InfoData_value><PC-InfoData_value_fval>90.5</PC-InfoData_value_fval></PC-
InfoData_value></PC-InfoData></PC-Conformer_data></PC-Conformer></PC-
Coordinates_conformers><PC-Coordinates_data><PC-InfoData><PC-InfoData_urn><PC-
Urn><PC-Urn_label>Conformer</PC-Urn_label><PC-Urn_name>RMSD</PC-Urn_name><PC-
Urn_datatype><PC-UrnDataType value="double">7</PC-UrnDataType></PC-
Urn_datatype><PC-Urn_release>2009.12.11</PC-Urn_release></PC-Urn></PC-
InfoData_urn><PC-InfoData_value><PC-InfoData_value_fval>0.4</PC-
InfoData_value_fval></PC-InfoData_value></PC-InfoData><PC-InfoData><PC-
InfoData_urn><PC-Urn><PC-Urn_label>Diverse Conformer</PC-Urn_label><PC-
Urn_name>ID List</PC-Urn_name><PC-Urn_datatype><PC-UrnDataType
value="uintvec">6</PC-UrnDataType></PC-Urn_datatype><PC-
Urn_release>2010.05.05</PC-Urn_release></PC-Urn></PC-InfoData_urn><PC-
InfoData_value><PC-InfoData_value_ivec><PC-InfoData_value_ivec_E>1</PC-
InfoData_value_ivec_E></PC-InfoData_value_ivec></PC-InfoData_value></PC-
InfoData></PC-Coordinates_data></PC-Coordinates></PC-Compound_coords><PC-
Compound_props><PC-InfoData><PC-InfoData_urn><PC-Urn><PC-Urn_label>Charge</PC-
Urn_label><PC-Urn_name>MMFF94 Partial</PC-Urn_name><PC-Urn_datatype><PC-
UrnDataType value="stringlist">2</PC-UrnDataType></PC-Urn_datatype><PC-
Urn_version>1.9.0</PC-Urn_version><PC-Urn_software>OEChem</PC-Urn_software><PC-
Urn_source>openeye.com</PC-Urn_source><PC-Urn_release>2012.11.26</PC-
Urn_release></PC-Urn></PC-InfoData_urn><PC-InfoData_value><PC-
InfoData_value_slist><PC-InfoData_value_slist_E>14</PC-
InfoData_value_slist_E><PC-InfoData_value_slist_E>1 -0.57</PC-
InfoData_value_slist_E><PC-InfoData_value_slist_E>10 0.15</PC-
InfoData_value_slist_E><PC-InfoData_value_slist_E>11 0.15</PC-
InfoData_value_slist_E><PC-InfoData_value_slist_E>12 0.15</PC-
InfoData_value_slist_E><PC-InfoData_value_slist_E>13 0.15</PC-
InfoData_value_slist_E><PC-InfoData_value_slist_E>14 0.06</PC-
InfoData_value_slist_E><PC-InfoData_value_slist_E>2 0.09</PC-
InfoData_value_slist_E><PC-InfoData_value_slist_E>3 -0.15</PC-
InfoData_value_slist_E><PC-InfoData_value_slist_E>4 -0.15</PC-
InfoData_value_slist_E><PC-InfoData_value_slist_E>5 -0.15</PC-
InfoData_value_slist_E><PC-InfoData_value_slist_E>6 -0.15</PC-
InfoData_value_slist_E><PC-InfoData_value_slist_E>7 -0.15</PC-
InfoData_value_slist_E><PC-InfoData_value_slist_E>8 0.42</PC-
InfoData_value_slist_E><PC-InfoData_value_slist_E>9 0.15</PC-
InfoData_value_slist_E></PC-InfoData_value_slist></PC-InfoData_value></PC-
InfoData><PC-InfoData><PC-InfoData_urn><PC-Urn><PC-Urn_label>Count</PC-
Urn_label><PC-Urn_name>Effective Rotor</PC-Urn_name><PC-Urn_datatype><PC-
UrnDataType value="double">7</PC-UrnDataType></PC-Urn_datatype><PC-
Urn_version>1.7.6</PC-Urn_version><PC-Urn_software>OEChem</PC-Urn_software><PC-
Urn_source>ncbi.nlm.nih.gov</PC-Urn_source><PC-Urn_release>2012.01.18</PC-
Urn_release></PC-Urn></PC-InfoData_urn><PC-InfoData_value><PC-
InfoData_value_fval>1</PC-InfoData_value_fval></PC-InfoData_value></PC-
InfoData><PC-InfoData><PC-InfoData_urn><PC-Urn><PC-Urn_label>Features</PC-
Urn_label><PC-Urn_name>Pharmacophore</PC-Urn_name><PC-Urn_datatype><PC-
UrnDataType value="stringlist">2</PC-UrnDataType></PC-Urn_datatype><PC-
Urn_parameters>ImplicitMillsDean merged</PC-Urn_parameters><PC-
Urn_version>1.8.3</PC-Urn_version><PC-Urn_software>OEShape</PC-Urn_software><PC-
Urn_source>openeye.com</PC-Urn_source><PC-Urn_release>2012.11.26</PC-
Urn_release></PC-Urn></PC-InfoData_urn><PC-InfoData_value><PC-
InfoData_value_slist><PC-InfoData_value_slist_E>2</PC-
InfoData_value_slist_E><PC-InfoData_value_slist_E>1 1 acceptor</PC-
InfoData_value_slist_E><PC-InfoData_value_slist_E>6 2 3 4 5 6 7 rings</PC-
InfoData_value_slist_E></PC-InfoData_value_slist></PC-InfoData_value></PC-
InfoData></PC-Compound_props><PC-Compound_count><PC-Count><PC-Count_heavy-
atom>8</PC-Count_heavy-atom><PC-Count_atom-chiral>0</PC-Count_atom-chiral><PC-
Count_atom-chiral-def>0</PC-Count_atom-chiral-def><PC-Count_atom-chiral-
undef>0</PC-Count_atom-chiral-undef><PC-Count_bond-chiral>0</PC-Count_bond-
chiral><PC-Count_bond-chiral-def>0</PC-Count_bond-chiral-def><PC-Count_bond-
chiral-undef>0</PC-Count_bond-chiral-undef><PC-Count_isotope-atom>0</PC-
Count_isotope-atom><PC-Count_covalent-unit>1</PC-Count_covalent-unit><PC-
Count_tautomers>1</PC-Count_tautomers></PC-Count></PC-Compound_count></PC-
Compound>
</PC-Compounds>

You might also like