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/data/formulatest.mol

http://github.com/rajarshi/cdkr
Unknown | 150 lines | 148 code | 2 blank | 0 comment | 0 complexity | 9faa02b388641521eb7a98989858a489 MD5 | raw file
  1PtdIns-(4,5)-P2-biotin
  2  ChemDraw09091017372D
  3
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137M  STY  1   1 SUP
138M  SLB  1   1   1
139M  SAL   1  5  56  57  58  59  60
140M  SBL   1  1  58
141M  SMT   1 OPO3H2
142M  SBV   1  58   -0.7145    0.4125
143M  STY  1   2 SUP
144M  SLB  1   2   2
145M  SAL   2  5  61  62  63  64  65
146M  SBL   2  1  63
147M  SMT   2 OPO3H2
148M  SBV   2  63    0.0000    0.8250
149M  END
150