rdkit/Code/GraphMol/test_data/CDXML/rxn2.cdxml

<?xml version="1.0" encoding="UTF-8" ?>
    <!DOCTYPE CDXML SYSTEM "http://www.cambridgesoft.com/xml/cdxml.dtd" >
    <CDXML
     CreationProgram="ChemDraw 21.0.0.28"
     Name="Untitled Document-1"
     BoundingBox="62.52 167.32 472.83 352.47"
     WindowPosition="0 0"
     WindowSize="0 0"
     FractionalWidths="yes"
     InterpretChemically="yes"
     ShowAtomQuery="yes"
     ShowAtomStereo="no"
     ShowAtomEnhancedStereo="yes"
     ShowAtomNumber="no"
     ShowResidueID="no"
     ShowBondQuery="yes"
     ShowBondRxn="yes"
     ShowBondStereo="no"
     ShowTerminalCarbonLabels="no"
     ShowNonTerminalCarbonLabels="no"
     HideImplicitHydrogens="no"
     LabelFont="21"
     LabelSize="10"
     LabelFace="96"
     CaptionFont="21"
     CaptionSize="12"
     HashSpacing="2.70"
     MarginWidth="2"
     LineWidth="1"
     BoldWidth="4"
     BondLength="30"
     BondSpacing="12"
     ChainAngle="120"
     LabelJustification="Auto"
     CaptionJustification="Left"
     AminoAcidTermini="HOH"
     ShowSequenceTermini="yes"
     ShowSequenceBonds="yes"
     ShowSequenceUnlinkedBranches="no"
     ResidueWrapCount="40"
     ResidueBlockCount="10"
     ResidueZigZag="yes"
     NumberResidueBlocks="no"
     PrintMargins="36 36 36 36"
     MacPrintInfo="0003000000480048000000000300024CFFF4FFF4030C02580367052803FC0002000000480048000000000300024C000100000064000000010001010100000001270F000100010000000000000000000000000002001901900000000000400000000000000000000100000000000000000000000000000000"
     ChemPropName=""
     ChemPropFormula="Chemical Formula: "
     ChemPropExactMass="Exact Mass: "
     ChemPropMolWt="Molecular Weight: "
     ChemPropMOverZ="m/z: "
     ChemPropAnalysis="Elemental Analysis: "
     ChemPropBoilingPt="Boiling Point: "
     ChemPropMeltingPt="Melting Point: "
     ChemPropCritTemp="Critical Temp: "
     ChemPropCritPres="Critical Pres: "
     ChemPropCritVol="Critical Vol: "
     ChemPropGibbs="Gibbs Energy: "
     ChemPropLogP="Log P: "
     ChemPropMR="MR: "
     ChemPropHenry="Henry&apos;s Law: "
     ChemPropEForm="Heat of Form: "
     ChemProptPSA="tPSA: "
     ChemPropID=""
     ChemPropFragmentLabel=""
     color="0"
     bgcolor="1"
     RxnAutonumberStart="1"
     RxnAutonumberConditions="no"
     RxnAutonumberStyle="Roman"
    ><colortable>
    <color r="1" g="1" b="1"/>
    <color r="0" g="0" b="0"/>
    <color r="1" g="0" b="0"/>
    <color r="1" g="1" b="0"/>
    <color r="0" g="1" b="0"/>
    <color r="0" g="1" b="1"/>
    <color r="0" g="0" b="1"/>
    <color r="1" g="0" b="1"/>
    </colortable><fonttable>
    <font id="21" charset="x-mac-roman" name="Helvetica"/>
    </fonttable><page
     id="395"
     BoundingBox="0 0 540 720"
     HeaderPosition="36"
     FooterPosition="36"
     PrintTrimMarks="yes"
     HeightPages="1"
     WidthPages="1"
    ><fragment
     id="303"
     BoundingBox="62.52 210.76 146.12 275.02"
     Z="61"
    ><n
     id="300"
     p="63.02 259.45"
     Z="58"
     AS="N"
    /><n
     id="302"
     p="89 274.45"
     Z="60"
     AS="N"
    /><n
     id="304"
     p="114.98 259.45"
     Z="62"
     AS="N"
    /><n
     id="306"
     p="114.98 229.45"
     Z="64"
     AS="N"
    /><n
     id="308"
     p="89 214.45"
     Z="66"
     AS="N"
    /><n
     id="310"
     p="63.02 229.45"
     Z="68"
     AS="N"
    /><n
     id="328"
     p="140.96 214.45"
     Z="86"
     Element="17"
     NumHydrogens="0"
     NeedsClean="yes"
     AS="N"
    ><t
     p="137.35 218.13"
     BoundingBox="137.79 210.76 146.12 218.32"
     LabelJustification="Left"
     LabelAlignment="Left"
    ><s font="21" size="10" color="0" face="96">Cl</s></t></n><b
     id="312"
     Z="70"
     B="300"
     E="302"
     Order="2"
     BS="N"
     BondCircularOrdering="317 0 0 313"
    /><b
     id="313"
     Z="71"
     B="302"
     E="304"
     BS="N"
    /><b
     id="314"
     Z="72"
     B="304"
     E="306"
     Order="2"
     BS="N"
     BondCircularOrdering="313 0 329 315"
    /><b
     id="315"
     Z="73"
     B="306"
     E="308"
     BS="N"
    /><b
     id="316"
     Z="74"
     B="308"
     E="310"
     Order="2"
     BS="N"
     BondCircularOrdering="315 0 0 317"
    /><b
     id="317"
     Z="75"
     B="310"
     E="300"
     BS="N"
    /><b
     id="329"
     Z="87"
     B="306"
     E="328"
     RxnParticipation="MakeOrBreak"
     BS="N"
    ><objecttag
     TagType="Unknown"
     Name="query"
    ><t
     p="112.90 217.21"
     BoundingBox="113.56 211.83 125.74 217.21"
     CaptionLineHeight="variable"
    ><s font="21" size="7.5" color="0">Rxn</s></t></objecttag></b><annotation
     Keyword="ComponentID"
     Content="1"
    /></fragment><fragment
     id="320"
     BoundingBox="210.65 173.26 299.46 312.52"
     Z="78"
    ><n
     id="319"
     p="263.12 206.95"
     Z="77"
     AS="N"
    /><n
     id="321"
     p="237.13 221.95"
     Z="79"
     Element="5"
     NumHydrogens="1"
     NeedsClean="yes"
     AS="N"
    ><t
     p="240.47 225.53"
     BoundingBox="227.36 218.36 240.07 225.53"
     LabelJustification="Right"
     Justification="Right"
     LabelAlignment="Right"
    ><s font="21" size="10" color="0" face="96">BH</s></t></n><n
     id="323"
     p="263.12 176.95"
     Z="81"
     Element="8"
     NumHydrogens="1"
     NeedsClean="yes"
     AS="N"
    ><t
     p="259.23 180.63"
     BoundingBox="259.62 173.26 273.48 180.84"
     LabelJustification="Left"
     LabelAlignment="Left"
    ><s font="21" size="10" color="0" face="96">OH</s></t></n><n
     id="325"
     p="289.10 221.95"
     Z="83"
     Element="8"
     NumHydrogens="1"
     NeedsClean="yes"
     AS="N"
    ><t
     p="285.21 225.63"
     BoundingBox="285.60 218.26 299.46 225.84"
     LabelJustification="Left"
     LabelAlignment="Left"
    ><s font="21" size="10" color="0" face="96">OH</s></t></n><n
     id="330"
     p="237.13 251.95"
     Z="88"
     AS="N"
    /><n
     id="332"
     p="211.15 266.95"
     Z="90"
     AS="N"
    /><n
     id="334"
     p="211.15 296.95"
     Z="92"
     AS="N"
    /><n
     id="336"
     p="237.13 311.95"
     Z="94"
     AS="N"
    /><n
     id="338"
     p="263.12 296.95"
     Z="96"
     AS="N"
    /><n
     id="340"
     p="263.12 266.95"
     Z="98"
     AS="N"
    /><b
     id="322"
     Z="80"
     B="319"
     E="321"
     BS="N"
    /><b
     id="324"
     Z="82"
     B="319"
     E="323"
     BS="N"
    /><b
     id="326"
     Z="84"
     B="319"
     E="325"
     BS="N"
    /><b
     id="331"
     Z="89"
     B="321"
     E="330"
     RxnParticipation="MakeOrBreak"
     BS="N"
    ><objecttag
     TagType="Unknown"
     Name="query"
    ><t
     p="218.79 241.34"
     BoundingBox="219.45 235.96 231.63 241.34"
     CaptionLineHeight="variable"
    ><s font="21" size="7.5" color="0">Rxn</s></t></objecttag></b><b
     id="342"
     Z="100"
     B="330"
     E="332"
     Order="2"
     BS="N"
     BondCircularOrdering="347 331 0 343"
    /><b
     id="343"
     Z="101"
     B="332"
     E="334"
     BS="N"
    /><b
     id="344"
     Z="102"
     B="334"
     E="336"
     Order="2"
     BS="N"
     BondCircularOrdering="343 0 0 345"
    /><b
     id="345"
     Z="103"
     B="336"
     E="338"
     BS="N"
    /><b
     id="346"
     Z="104"
     B="338"
     E="340"
     Order="2"
     BS="N"
     BondCircularOrdering="345 0 0 347"
    /><b
     id="347"
     Z="105"
     B="340"
     E="330"
     BS="N"
    /><annotation
     Keyword="ComponentID"
     Content="2"
    /></fragment><fragment
     id="369"
     BoundingBox="419.86 167.32 472.83 318.47"
     Z="127"
    ><n
     id="348"
     p="420.36 182.89"
     Z="106"
     AS="N"
    /><n
     id="350"
     p="420.36 212.89"
     Z="108"
     AS="N"
    /><n
     id="352"
     p="446.35 227.89"
     Z="110"
     AS="N"
    /><n
     id="354"
     p="472.33 212.89"
     Z="112"
     AS="N"
    /><n
     id="356"
     p="472.33 182.89"
     Z="114"
     AS="N"
    /><n
     id="358"
     p="446.35 167.89"
     Z="116"
     AS="N"
    /><n
     id="366"
     p="420.36 272.89"
     Z="124"
     AS="N"
    /><n
     id="368"
     p="420.36 302.89"
     Z="126"
     AS="N"
    /><n
     id="370"
     p="446.35 317.89"
     Z="128"
     AS="N"
    /><n
     id="372"
     p="472.33 302.89"
     Z="130"
     AS="N"
    /><n
     id="374"
     p="472.33 272.89"
     Z="132"
     AS="N"
    /><n
     id="376"
     p="446.35 257.89"
     Z="134"
     AS="N"
    /><b
     id="360"
     Z="118"
     B="348"
     E="350"
     Order="2"
     BS="N"
     BondCircularOrdering="365 0 0 361"
    /><b
     id="361"
     Z="119"
     B="350"
     E="352"
     BS="N"
    /><b
     id="362"
     Z="120"
     B="352"
     E="354"
     Order="2"
     BS="N"
     BondCircularOrdering="361 387 0 363"
    /><b
     id="363"
     Z="121"
     B="354"
     E="356"
     BS="N"
    /><b
     id="364"
     Z="122"
     B="356"
     E="358"
     Order="2"
     BS="N"
     BondCircularOrdering="363 0 0 365"
    /><b
     id="365"
     Z="123"
     B="358"
     E="348"
     BS="N"
    /><b
     id="378"
     Z="136"
     B="366"
     E="368"
     Order="2"
     BS="N"
     BondCircularOrdering="383 0 0 379"
    /><b
     id="379"
     Z="137"
     B="368"
     E="370"
     BS="N"
    /><b
     id="380"
     Z="138"
     B="370"
     E="372"
     Order="2"
     BS="N"
     BondCircularOrdering="379 0 0 381"
    /><b
     id="381"
     Z="139"
     B="372"
     E="374"
     BS="N"
    /><b
     id="382"
     Z="140"
     B="374"
     E="376"
     Order="2"
     BS="N"
     BondCircularOrdering="381 0 387 383"
    /><b
     id="383"
     Z="141"
     B="376"
     E="366"
     BS="N"
    /><b
     id="387"
     Z="145"
     B="352"
     E="376"
     RxnParticipation="MakeOrBreak"
     BS="N"
    ><objecttag
     TagType="Unknown"
     Name="query"
    ><t
     p="451.19 244.58"
     BoundingBox="451.85 239.20 464.03 244.58"
     CaptionLineHeight="variable"
    ><s font="21" size="7.5" color="0">Rxn</s></t></objecttag></b><annotation
     Keyword="ComponentID"
     Content="3"
    /></fragment><t
     id="388"
     p="99.48 306.57"
     BoundingBox="94.64 297.83 104.28 309.02"
     Z="146"
     InterpretChemically="no"
     CaptionJustification="Center"
     Justification="Center"
     LineHeight="auto"
    ><s font="21" size="12" color="0">(I)</s></t><t
     id="390"
     p="250.21 344.07"
     BoundingBox="243.72 335.33 256.68 346.52"
     Z="147"
     InterpretChemically="no"
     CaptionJustification="Center"
     Justification="Center"
     LineHeight="auto"
    ><s font="21" size="12" color="0">(II)</s></t><t
     id="392"
     p="448.45 350.02"
     BoundingBox="440.28 341.27 456.58 352.47"
     Z="148"
     InterpretChemically="no"
     CaptionJustification="Center"
     Justification="Center"
     LineHeight="auto"
    ><s font="21" size="12" color="0">(III)</s></t><graphic
     id="318"
     BoundingBox="178.39 242.89 178.39 250.39"
     Z="76"
     GraphicType="Symbol"
     SymbolType="Plus"
    /><graphic
     id="327"
     SupersededBy="396"
     BoundingBox="389.76 242.89 329.56 242.89"
     Z="85"
     GraphicType="Line"
     ArrowType="FullHead"
     HeadSize="2250"
    /><scheme
     id="397"
    ><step
     id="398"
     ReactionStepReactants="303 320"
     ReactionStepProducts="369"
     ReactionStepArrows="327"
     ReactionStepAtomMap="306 348 300 354 302 356 304 358 308 350 310 352 330 376 332 366 334 368 336 370 338 372 340 374"
     ReactionStepAtomMapManual="306 348"
     ReactionStepAtomMapAuto="300 354 302 356 304 358 308 350 310 352 330 376 332 366 334 368 336 370 338 372 340 374"
    /></scheme><step
     id="399"
    /><chemicalproperty
     id="389"
     ChemicalPropertyDisplayID="388"
     ChemicalPropertyIsActive="yes"
     ChemicalPropertyType="22"
     BasisObjects="300 302 303 304 306 308 310 312 313 314 315 316 317 328 329"
    /><chemicalproperty
     id="391"
     ChemicalPropertyDisplayID="390"
     ChemicalPropertyIsActive="yes"
     ChemicalPropertyType="22"
     BasisObjects="319 320 321 322 323 324 325 326 330 331 332 334 336 338 340 342 343 344 345 346 347"
    /><chemicalproperty
     id="393"
     ChemicalPropertyDisplayID="392"
     ChemicalPropertyIsActive="yes"
     ChemicalPropertyType="22"
     BasisObjects="348 350 352 354 356 358 360 361 362 363 364 365 366 368 369 370 372 374 376 378 379 380 381 382 383 387"
    /><arrow
     id="396"
     BoundingBox="329.56 236.27 389.76 248.52"
     Z="85"
     FillType="None"
     ArrowheadHead="Full"
     ArrowheadType="Solid"
     HeadSize="2250"
     ArrowheadCenterSize="1969"
     ArrowheadWidth="563"
     Head3D="389.76 242.89 0"
     Tail3D="329.56 242.89 0"
     Center3D="536.80 393.89 0"
     MajorAxisEnd3D="597 393.89 0"
     MinorAxisEnd3D="536.80 500.82 0"
    /></page></CDXML>