File: AlexRxn.mrv

package info (click to toggle)
rdkit 202503.1-5
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid
  • size: 220,160 kB
  • sloc: cpp: 399,240; python: 77,453; ansic: 25,517; java: 8,173; javascript: 4,005; sql: 2,389; yacc: 1,565; lex: 1,263; cs: 1,081; makefile: 580; xml: 229; fortran: 183; sh: 105
file content (54 lines) | stat: -rw-r--r-- 3,606 bytes parent folder | download | duplicates (2)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
<cml xmlns="http://www.chemaxon.com" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" version="ChemAxon file format v20.20.0, generated by vunknown" xsi:schemaLocation="http://www.chemaxon.com http://www.chemaxon.com/marvin/schema/mrvSchema_20_20_0.xsd">
    <MDocument>
        <MChemicalStruct>
            <reaction>
                <reactantList>
                    <molecule molID="m1">
                        <atomArray>
                            <atom id="a1" elementType="C" x2="14.0398" y2="-18.000099999999996"/>
                            <atom id="a2" elementType="C" x2="16.6352" y2="-17.9994"/>
                            <atom id="a3" elementType="C" x2="15.34" y2="-17.25"/>
                            <atom id="a4" elementType="C" x2="16.6352" y2="-19.500799999999998"/>
                            <atom id="a5" elementType="C" x2="14.0398" y2="-19.5075"/>
                            <atom id="a6" elementType="C" x2="15.3432" y2="-20.25"/>
                            <atom id="a7" elementType="C" x2="15.34094841147386" y2="-15.750000299828137"/>
                        </atomArray>
                        <bondArray>
                            <bond id="b1" atomRefs2="a3 a1" order="2"/>
                            <bond id="b2" atomRefs2="a4 a2" order="2"/>
                            <bond id="b3" atomRefs2="a1 a5" order="1"/>
                            <bond id="b4" atomRefs2="a2 a3" order="1"/>
                            <bond id="b5" atomRefs2="a5 a6" order="2"/>
                            <bond id="b6" atomRefs2="a6 a4" order="1"/>
                            <bond id="b7" atomRefs2="a3 a7" order="1"/>
                        </bondArray>
                        <molecule molID="m2" id="sg1" role="DataSgroup" atomRefs="a3 a7" fieldName="foo" fieldData="bar" units=""/></molecule>
                </reactantList>
                <agentList/>
                <productList>
                    <molecule molID="m3">
                        <atomArray>
                            <atom id="a8" elementType="C" x2="21.614800000000002" y2="-18.000099999999996"/>
                            <atom id="a9" elementType="C" x2="24.210199999999997" y2="-17.9994"/>
                            <atom id="a10" elementType="C" x2="22.915" y2="-17.25"/>
                            <atom id="a11" elementType="C" x2="24.210199999999997" y2="-19.500799999999998"/>
                            <atom id="a12" elementType="C" x2="21.614800000000002" y2="-19.5075"/>
                            <atom id="a13" elementType="C" x2="22.9182" y2="-20.25"/>
                            <atom id="a14" elementType="C" x2="22.91594841147386" y2="-15.750000299828137"/>
                        </atomArray>
                        <bondArray>
                            <bond id="b8" atomRefs2="a10 a8" order="2"/>
                            <bond id="b9" atomRefs2="a11 a9" order="2"/>
                            <bond id="b10" atomRefs2="a8 a12" order="1"/>
                            <bond id="b11" atomRefs2="a9 a10" order="1"/>
                            <bond id="b12" atomRefs2="a12 a13" order="2"/>
                            <bond id="b13" atomRefs2="a13 a11" order="1"/>
                            <bond id="b14" atomRefs2="a10 a14" order="1"/>
                        </bondArray>
                    </molecule>
                </productList>
                <arrow type="DEFAULT" x1="17.924999999999997" y1="-18.674999999999997" x2="20.924999999999997" y2="-18.674999999999997"/>
            </reaction>
        </MChemicalStruct>
    </MDocument>
</cml>