FAQ | This is a LIVE service | Changelog

Skip to content
Snippets Groups Projects
Commit a9ebcfb8 authored by Mark Driver's avatar Mark Driver
Browse files

update for polarised SSIP descriptions.

parent ccabc915
No related branches found
No related tags found
No related merge requests found
Hide whitespace changes
Inline Side-by-side
phasecalculator/test/iotest/phasetransferxmlcreatortest.py
+ 2
− 2
View file @ a9ebcfb8
...@@ -129,7 +129,7 @@ class PhasetransferXMLCreatorTestCase(unittest.TestCase): ...@@ -129,7 +129,7 @@ class PhasetransferXMLCreatorTestCase(unittest.TestCase):
</ssip:Surfaces> </ssip:Surfaces>
</ssip:SurfaceInformation> </ssip:SurfaceInformation>
<ssip:SSIPs> <ssip:SSIPs>
<ssip:SSIP ssip:value="2.784040024744081" ssip:nearestAtomID="a15" cml:x3="-3.8161781356582187" cml:y3="-3.342557618498982" cml:z3="-2.192649106294994"/> <ssip:SSIP ssip:value="3.5" ssip:nearestAtomID="a15" cml:x3="-3.8161781356582187" cml:y3="-3.342557618498982" cml:z3="-2.192649106294994"/>
<ssip:SSIP ssip:value="0.773639545237379" ssip:nearestAtomID="a12" cml:x3="-2.239105576984704" cml:y3="-3.099174713898159" cml:z3="-2.0252301249653697"/> <ssip:SSIP ssip:value="0.773639545237379" ssip:nearestAtomID="a12" cml:x3="-2.239105576984704" cml:y3="-3.099174713898159" cml:z3="-2.0252301249653697"/>
<ssip:SSIP ssip:value="0.5071846345423165" ssip:nearestAtomID="a13" cml:x3="-2.8499750929763277" cml:y3="-4.524230524251444" cml:z3="-0.8462517897648159"/> <ssip:SSIP ssip:value="0.5071846345423165" ssip:nearestAtomID="a13" cml:x3="-2.8499750929763277" cml:y3="-4.524230524251444" cml:z3="-0.8462517897648159"/>
<ssip:SSIP ssip:value="0.4784372492163057" ssip:nearestAtomID="a6" cml:x3="0.9270005337214728" cml:y3="-1.649107340870889" cml:z3="-2.251805301783455"/> <ssip:SSIP ssip:value="0.4784372492163057" ssip:nearestAtomID="a6" cml:x3="0.9270005337214728" cml:y3="-1.649107340870889" cml:z3="-2.251805301783455"/>
...@@ -141,7 +141,7 @@ class PhasetransferXMLCreatorTestCase(unittest.TestCase): ...@@ -141,7 +141,7 @@ class PhasetransferXMLCreatorTestCase(unittest.TestCase):
<ssip:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337"/> <ssip:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337"/>
<ssip:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337"/> <ssip:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337"/>
<ssip:SSIP ssip:value="-5.3386085001748205" ssip:nearestAtomID="a5" cml:x3="-5.4850745889327115" cml:y3="-3.640825199834338" cml:z3="0.48092898414517593"/> <ssip:SSIP ssip:value="-5.3386085001748205" ssip:nearestAtomID="a5" cml:x3="-5.4850745889327115" cml:y3="-3.640825199834338" cml:z3="0.48092898414517593"/>
<ssip:SSIP ssip:value="-5.365217010700665" ssip:nearestAtomID="a5" cml:x3="-5.353424285394745" cml:y3="-1.7849561367024218" cml:z3="0.11271581239149799"/> <ssip:SSIP ssip:value="-6.9" ssip:nearestAtomID="a5" cml:x3="-5.353424285394745" cml:y3="-1.7849561367024218" cml:z3="0.11271581239149799"/>
</ssip:SSIPs> </ssip:SSIPs>
</ssip:SSIPMolecule>""" </ssip:SSIPMolecule>"""
self.mol_info_list = [ self.mol_info_list = [
......
phasecalculator/test/resources/expected_phase.xml
+ 1
− 1
View file @ a9ebcfb8
...@@ -54,7 +54,7 @@ ...@@ -54,7 +54,7 @@
</ssip:Surface> </ssip:Surface>
</ssip:Surfaces> </ssip:Surfaces>
</ssip:SurfaceInformation> </ssip:SurfaceInformation>
<phase:SSIPs phase:units="MOLAR"><phase:SSIP ssip:value="2.784040024744081" ssip:nearestAtomID="a15" cml:x3="-3.8161781356582187" cml:y3="-3.342557618498982" cml:z3="-2.192649106294994" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.773639545237379" ssip:nearestAtomID="a12" cml:x3="-2.239105576984704" cml:y3="-3.099174713898159" cml:z3="-2.0252301249653697" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.5071846345423165" ssip:nearestAtomID="a13" cml:x3="-2.8499750929763277" cml:y3="-4.524230524251444" cml:z3="-0.8462517897648159" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4784372492163057" ssip:nearestAtomID="a6" cml:x3="0.9270005337214728" cml:y3="-1.649107340870889" cml:z3="-2.251805301783455" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.46383776537503163" ssip:nearestAtomID="a9" cml:x3="0.136470579099108" cml:y3="-4.205322913496092" cml:z3="0.352187567944962" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4557099985213939" ssip:nearestAtomID="a8" cml:x3="2.420223369759191" cml:y3="-1.188501408973558" cml:z3="1.0796321860050409" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4355872186992693" ssip:nearestAtomID="a7" cml:x3="-0.30271267022695597" cml:y3="1.1313523827905538" cml:z3="0.031343697635518995" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.43429343831228867" ssip:nearestAtomID="a14" cml:x3="-2.937811637006091" cml:y3="-2.45801773806002" cml:z3="2.5781764284587028" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.33435822085360595" ssip:nearestAtomID="a11" cml:x3="-2.5158938537831497" cml:y3="0.207568717565752" cml:z3="0.059691722864448994" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="-5.3386085001748205" ssip:nearestAtomID="a5" cml:x3="-5.4850745889327115" cml:y3="-3.640825199834338" cml:z3="0.48092898414517593" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="-5.365217010700665" ssip:nearestAtomID="a5" cml:x3="-5.353424285394745" cml:y3="-1.7849561367024218" cml:z3="0.11271581239149799" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP></phase:SSIPs></phase:Molecule> <phase:SSIPs phase:units="MOLAR"><phase:SSIP ssip:value="3.5" ssip:nearestAtomID="a15" cml:x3="-3.8161781356582187" cml:y3="-3.342557618498982" cml:z3="-2.192649106294994" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.773639545237379" ssip:nearestAtomID="a12" cml:x3="-2.239105576984704" cml:y3="-3.099174713898159" cml:z3="-2.0252301249653697" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.5071846345423165" ssip:nearestAtomID="a13" cml:x3="-2.8499750929763277" cml:y3="-4.524230524251444" cml:z3="-0.8462517897648159" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4784372492163057" ssip:nearestAtomID="a6" cml:x3="0.9270005337214728" cml:y3="-1.649107340870889" cml:z3="-2.251805301783455" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.46383776537503163" ssip:nearestAtomID="a9" cml:x3="0.136470579099108" cml:y3="-4.205322913496092" cml:z3="0.352187567944962" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4557099985213939" ssip:nearestAtomID="a8" cml:x3="2.420223369759191" cml:y3="-1.188501408973558" cml:z3="1.0796321860050409" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4355872186992693" ssip:nearestAtomID="a7" cml:x3="-0.30271267022695597" cml:y3="1.1313523827905538" cml:z3="0.031343697635518995" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.43429343831228867" ssip:nearestAtomID="a14" cml:x3="-2.937811637006091" cml:y3="-2.45801773806002" cml:z3="2.5781764284587028" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.33435822085360595" ssip:nearestAtomID="a11" cml:x3="-2.5158938537831497" cml:y3="0.207568717565752" cml:z3="0.059691722864448994" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="-5.3386085001748205" ssip:nearestAtomID="a5" cml:x3="-5.4850745889327115" cml:y3="-3.640825199834338" cml:z3="0.48092898414517593" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="-6.9" ssip:nearestAtomID="a5" cml:x3="-5.353424285394745" cml:y3="-1.7849561367024218" cml:z3="0.11271581239149799" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP></phase:SSIPs></phase:Molecule>
<phase:Molecule phase:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:moleculeID="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:moleFraction="0.8355"><cml:molecule ssip:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N" cml:id="XLYOFNOQVPJJNP-UHFFFAOYSA-N"> <phase:Molecule phase:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:moleculeID="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:moleFraction="0.8355"><cml:molecule ssip:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N" cml:id="XLYOFNOQVPJJNP-UHFFFAOYSA-N">
<cml:atomArray> <cml:atomArray>
<cml:atom cml:elementType="O" cml:id="a1" cml:formalCharge="0" cml:x3="-0.197781963496" cml:y3="-7.5088692891E-35" cml:z3="0.34665983175"/> <cml:atom cml:elementType="O" cml:id="a1" cml:formalCharge="0" cml:x3="-0.197781963496" cml:y3="-7.5088692891E-35" cml:z3="0.34665983175"/>
......
phasecalculator/test/resources/expected_solvent.xml
+ 1
− 1
View file @ a9ebcfb8
...@@ -52,7 +52,7 @@ ...@@ -52,7 +52,7 @@
</ssip:Surface> </ssip:Surface>
</ssip:Surfaces> </ssip:Surfaces>
</ssip:SurfaceInformation> </ssip:SurfaceInformation>
<phase:SSIPs phase:units="MOLAR"><phase:SSIP ssip:value="2.784040024744081" ssip:nearestAtomID="a15" cml:x3="-3.8161781356582187" cml:y3="-3.342557618498982" cml:z3="-2.192649106294994" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.773639545237379" ssip:nearestAtomID="a12" cml:x3="-2.239105576984704" cml:y3="-3.099174713898159" cml:z3="-2.0252301249653697" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.5071846345423165" ssip:nearestAtomID="a13" cml:x3="-2.8499750929763277" cml:y3="-4.524230524251444" cml:z3="-0.8462517897648159" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4784372492163057" ssip:nearestAtomID="a6" cml:x3="0.9270005337214728" cml:y3="-1.649107340870889" cml:z3="-2.251805301783455" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.46383776537503163" ssip:nearestAtomID="a9" cml:x3="0.136470579099108" cml:y3="-4.205322913496092" cml:z3="0.352187567944962" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4557099985213939" ssip:nearestAtomID="a8" cml:x3="2.420223369759191" cml:y3="-1.188501408973558" cml:z3="1.0796321860050409" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4355872186992693" ssip:nearestAtomID="a7" cml:x3="-0.30271267022695597" cml:y3="1.1313523827905538" cml:z3="0.031343697635518995" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.43429343831228867" ssip:nearestAtomID="a14" cml:x3="-2.937811637006091" cml:y3="-2.45801773806002" cml:z3="2.5781764284587028" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.33435822085360595" ssip:nearestAtomID="a11" cml:x3="-2.5158938537831497" cml:y3="0.207568717565752" cml:z3="0.059691722864448994" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="-5.3386085001748205" ssip:nearestAtomID="a5" cml:x3="-5.4850745889327115" cml:y3="-3.640825199834338" cml:z3="0.48092898414517593" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="-5.365217010700665" ssip:nearestAtomID="a5" cml:x3="-5.353424285394745" cml:y3="-1.7849561367024218" cml:z3="0.11271581239149799" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP></phase:SSIPs></phase:Molecule> <phase:SSIPs phase:units="MOLAR"><phase:SSIP ssip:value="3.5" ssip:nearestAtomID="a15" cml:x3="-3.8161781356582187" cml:y3="-3.342557618498982" cml:z3="-2.192649106294994" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.773639545237379" ssip:nearestAtomID="a12" cml:x3="-2.239105576984704" cml:y3="-3.099174713898159" cml:z3="-2.0252301249653697" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.5071846345423165" ssip:nearestAtomID="a13" cml:x3="-2.8499750929763277" cml:y3="-4.524230524251444" cml:z3="-0.8462517897648159" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4784372492163057" ssip:nearestAtomID="a6" cml:x3="0.9270005337214728" cml:y3="-1.649107340870889" cml:z3="-2.251805301783455" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.46383776537503163" ssip:nearestAtomID="a9" cml:x3="0.136470579099108" cml:y3="-4.205322913496092" cml:z3="0.352187567944962" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4557099985213939" ssip:nearestAtomID="a8" cml:x3="2.420223369759191" cml:y3="-1.188501408973558" cml:z3="1.0796321860050409" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4355872186992693" ssip:nearestAtomID="a7" cml:x3="-0.30271267022695597" cml:y3="1.1313523827905538" cml:z3="0.031343697635518995" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.43429343831228867" ssip:nearestAtomID="a14" cml:x3="-2.937811637006091" cml:y3="-2.45801773806002" cml:z3="2.5781764284587028" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.33435822085360595" ssip:nearestAtomID="a11" cml:x3="-2.5158938537831497" cml:y3="0.207568717565752" cml:z3="0.059691722864448994" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="-5.3386085001748205" ssip:nearestAtomID="a5" cml:x3="-5.4850745889327115" cml:y3="-3.640825199834338" cml:z3="0.48092898414517593" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="-6.9" ssip:nearestAtomID="a5" cml:x3="-5.353424285394745" cml:y3="-1.7849561367024218" cml:z3="0.11271581239149799" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP></phase:SSIPs></phase:Molecule>
<phase:Molecule phase:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:moleculeID="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:moleFraction="0.8355"><cml:molecule ssip:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N" cml:id="XLYOFNOQVPJJNP-UHFFFAOYSA-N"> <phase:Molecule phase:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:moleculeID="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:moleFraction="0.8355"><cml:molecule ssip:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N" cml:id="XLYOFNOQVPJJNP-UHFFFAOYSA-N">
<cml:atomArray> <cml:atomArray>
<cml:atom cml:elementType="O" cml:id="a1" cml:formalCharge="0" cml:x3="-0.197781963496" cml:y3="-7.5088692891E-35" cml:z3="0.34665983175"/> <cml:atom cml:elementType="O" cml:id="a1" cml:formalCharge="0" cml:x3="-0.197781963496" cml:y3="-7.5088692891E-35" cml:z3="0.34665983175"/>
......
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment