File: bondArray_node.mrv.expected.rxn

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$RXN V3000

      RDKit

M  V30 COUNTS 6 1
M  V30 BEGIN REACTANT
M  V30 BEGIN CTAB
M  V30 COUNTS 6 6 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -10.166760 2.269260 0.000000 0
M  V30 2 C -11.500307 1.499260 0.000000 0
M  V30 3 C -11.500307 -0.040927 0.000000 0
M  V30 4 C -10.166760 -0.810927 0.000000 0
M  V30 5 C -8.833027 -0.040927 0.000000 0
M  V30 6 C -8.833027 1.499260 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 END BOND
M  V30 END CTAB
M  V30 BEGIN CTAB
M  V30 COUNTS 5 5 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -4.541667 2.247460 0.000000 0
M  V30 2 C -5.787480 1.342127 0.000000 0
M  V30 3 C -5.311667 -0.122460 0.000000 0
M  V30 4 C -3.771667 -0.122460 0.000000 0
M  V30 5 C -3.295853 1.342127 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 5
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 END BOND
M  V30 END CTAB
M  V30 BEGIN CTAB
M  V30 COUNTS 20 22 1 0 0
M  V30 BEGIN ATOM
M  V30 1 Pd -0.398423 -0.150500 0.000000 0 VAL=1
M  V30 2 P -0.398423 1.389500 0.000000 0
M  V30 3 C -1.732102 0.619500 0.000000 0
M  V30 4 C -3.065781 1.389500 0.000000 0
M  V30 5 C -4.399461 0.619500 0.000000 0
M  V30 6 C -4.399461 -0.920500 0.000000 0
M  V30 7 C -3.065781 -1.690500 0.000000 0
M  V30 8 C -1.732102 -0.920500 0.000000 0
M  V30 9 C 0.935256 0.619500 0.000000 0
M  V30 10 C 0.935256 -0.920500 0.000000 0
M  V30 11 C 2.268935 -1.690500 0.000000 0
M  V30 12 C 3.602615 -0.920500 0.000000 0
M  V30 13 C 3.602615 0.619500 0.000000 0
M  V30 14 C 2.268935 1.389500 0.000000 0
M  V30 15 C -0.398423 2.929500 0.000000 0
M  V30 16 C 0.935256 3.699500 0.000000 0
M  V30 17 C 0.935256 5.239500 0.000000 0
M  V30 18 C -0.398423 6.009500 0.000000 0
M  V30 19 C -1.732102 5.239500 0.000000 0
M  V30 20 C -1.732102 3.699500 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 19 20
M  V30 2 2 18 19
M  V30 3 1 17 18
M  V30 4 2 16 17
M  V30 5 1 15 16
M  V30 6 2 15 20
M  V30 7 1 13 14
M  V30 8 2 12 13
M  V30 9 1 11 12
M  V30 10 2 10 11
M  V30 11 1 9 10
M  V30 12 2 9 14
M  V30 13 1 7 8
M  V30 14 2 6 7
M  V30 15 1 5 6
M  V30 16 2 4 5
M  V30 17 1 3 4
M  V30 18 2 3 8
M  V30 19 1 2 3
M  V30 20 1 2 9
M  V30 21 1 2 15
M  V30 22 1 1 2
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 0 ATOMS=(20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20) -
M  V30 LABEL=PdPPh3
M  V30 END SGROUP
M  V30 END CTAB
M  V30 BEGIN CTAB
M  V30 COUNTS 2 0 1 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.038244 -0.083333 0.000000 0 CHG=-1
M  V30 2 Na -0.501756 -0.083333 0.000000 0 CHG=1 VAL=-1
M  V30 END ATOM
M  V30 BEGIN SGROUP
M  V30 1 SUP 0 ATOMS=(2 1 2) LABEL=NaOH
M  V30 END SGROUP
M  V30 END CTAB
M  V30 BEGIN CTAB
M  V30 COUNTS 3 0 1 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.273270 -0.333333 0.000000 0 CHG=-1
M  V30 2 Cl 6.673190 -0.333333 0.000000 0 CHG=-1
M  V30 3 Pd 0.733270 -0.333333 0.000000 0 CHG=2 VAL=-1
M  V30 END ATOM
M  V30 BEGIN SGROUP
M  V30 1 SUP 0 ATOMS=(3 1 2 3) LABEL=PdCl2
M  V30 END SGROUP
M  V30 END CTAB
M  V30 BEGIN CTAB
M  V30 COUNTS 6 4 1 0 0
M  V30 BEGIN ATOM
M  V30 1 K 3.559910 -1.150000 0.000000 0 CHG=1 VAL=-1
M  V30 2 O 3.559910 0.390000 0.000000 0 CHG=-1
M  V30 3 Mn 3.559910 1.930000 0.000000 0 VAL=7
M  V30 4 O 3.559910 3.470000 0.000000 0
M  V30 5 O 5.099910 1.930000 0.000000 0
M  V30 6 O 2.019910 1.930000 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 3
M  V30 2 2 3 4
M  V30 3 2 3 5
M  V30 4 2 3 6
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SUP 0 ATOMS=(6 1 2 3 4 5 6) LABEL=KMnO4
M  V30 END SGROUP
M  V30 END CTAB
M  V30 END REACTANT
M  V30 BEGIN PRODUCT
M  V30 BEGIN CTAB
M  V30 COUNTS 9 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 8.583240 1.935927 0.000000 0
M  V30 2 C 7.249693 1.165927 0.000000 0
M  V30 3 C 7.249693 -0.374260 0.000000 0
M  V30 4 C 8.583240 -1.144260 0.000000 0
M  V30 5 C 9.916973 -0.374260 0.000000 0
M  V30 6 C 9.916973 1.165927 0.000000 0
M  V30 7 C 11.381476 -0.850252 0.000000 0
M  V30 8 C 12.286794 0.395540 0.000000 0
M  V30 9 C 11.381723 1.641437 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 6 1
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 5 7
M  V30 10 1 6 9
M  V30 END BOND
M  V30 END CTAB
M  V30 END PRODUCT
M  END