File: nonProprietary.mol.expected.sdf

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file content (50 lines) | stat: -rw-r--r-- 1,389 bytes parent folder | download | duplicates (2)
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     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 2 0 0
M  V30 BEGIN ATOM
M  V30 1 N -7.005200 -0.521600 0.000000 0
M  V30 2 C -5.330600 -0.073100 0.000000 0
M  V30 3 C -4.616100 -0.485600 0.000000 0
M  V30 4 O -5.330600 0.751800 0.000000 0
M  V30 5 N -3.901700 -0.073100 0.000000 0
M  V30 6 C -2.077700 0.415600 0.000000 0
M  V30 7 C -1.363200 0.003100 0.000000 0
M  V30 8 O -2.077700 1.240600 0.000000 0
M  V30 9 C -1.363200 -0.821800 0.000000 0
M  V30 10 N 0.718200 0.560800 0.000000 0
M  V30 11 H 2.745300 0.560800 0.000000 0
M  V30 12 C -4.616100 -1.310600 0.000000 0
M  V30 13 C -5.330600 -0.073100 0.000000 0
M  V30 14 C -4.616100 -0.485600 0.000000 0
M  V30 15 O -5.330600 0.751800 0.000000 0
M  V30 16 N -3.901700 -0.073100 0.000000 0
M  V30 17 C -4.616100 -1.310600 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 3
M  V30 2 2 2 4
M  V30 3 1 3 5
M  V30 4 1 6 7
M  V30 5 2 6 8
M  V30 6 1 7 9
M  V30 7 1 7 10
M  V30 8 1 16 2
M  V30 9 1 10 11
M  V30 10 1 1 13
M  V30 11 1 6 5
M  V30 12 1 3 12
M  V30 13 1 13 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 MUL 0 ATOMS=(10 2 3 4 5 12 13 14 15 16 17) CBONDS=(2 1 1) -
M  V30 PATOMS=(5 13 14 15 16 17) MULT=2
M  V30 2 SRU 0 ATOMS=(4 6 7 8 9) XBONDS=(2 11 7) CONNECT=HT LABEL=1
M  V30 END SGROUP
M  V30 END CTAB
M  END