File: SquiggleBond.expected.sdf

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file content (40 lines) | stat: -rw-r--r-- 1,008 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 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 2.775976 0.000000 0.000000 0
M  V30 2 N 1.275976 0.000000 0.000000 0
M  V30 3 N 0.394298 1.213525 0.000000 0
M  V30 4 C -1.032286 0.750000 0.000000 0
M  V30 5 S -1.032286 -0.750000 0.000000 0
M  V30 6 C 0.394298 -1.213525 0.000000 0
M  V30 7 N 0.857824 -2.640110 0.000000 0
M  V30 8 C -0.145872 -3.754828 0.000000 0
M  V30 9 C 0.317653 -5.181412 0.000000 0
M  V30 10 O -1.613093 -3.442960 0.000000 0
M  V30 11 S -2.245812 1.631678 0.000000 0
M  V30 12 N -3.459337 2.513356 0.000000 0
M  V30 13 O -1.364134 2.845203 0.000000 0
M  V30 14 O -3.127490 0.418152 0.000000 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7 CFG=2
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 8 10
M  V30 10 1 4 11
M  V30 11 1 11 12
M  V30 12 2 11 13
M  V30 13 2 11 14
M  V30 14 1 6 2
M  V30 END BOND
M  V30 END CTAB
M  END