File: AtropEnhancedStereo.mrv.noReapply.expected.sdf

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file content (48 lines) | stat: -rw-r--r-- 1,235 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 16 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.395927 -1.939073 0.000000 0
M  V30 2 C -2.729473 -2.709073 0.000000 0
M  V30 3 C -2.729473 -4.249260 0.000000 0
M  V30 4 C -1.395927 -5.019260 0.000000 0
M  V30 5 C -0.062193 -4.249260 0.000000 0
M  V30 6 C -0.062193 -2.709073 0.000000 0
M  V30 7 C -1.395973 -0.399073 0.000000 0
M  V30 8 N 1.271479 -1.939062 0.000000 0
M  V30 9 C -4.063169 -1.939102 0.000000 0
M  V30 10 C -0.062403 0.370886 0.000000 0
M  V30 11 C -0.062357 1.911073 0.000000 0
M  V30 12 C -1.395880 2.681113 0.000000 0
M  V30 13 C -2.729637 1.911154 0.000000 0
M  V30 14 C -2.729683 0.370967 0.000000 0
M  V30 15 O 1.271269 -0.399126 0.000000 0
M  V30 16 C -4.063379 -0.399004 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 1 6 CFG=1
M  V30 7 1 1 7
M  V30 8 1 2 9
M  V30 9 2 10 11
M  V30 10 1 11 12
M  V30 11 2 12 13
M  V30 12 1 13 14
M  V30 13 1 7 10
M  V30 14 2 7 14
M  V30 15 1 14 16
M  V30 16 1 10 15
M  V30 17 1 6 8
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEREL1 ATOMS=(1 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  END