[
  {
    "molid": "mol29768",
    "smiles": "Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1",
        "std_free_energy": -7.080073356628418,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(NC2CC2)c2[nH+]cn([C@H]3C=C[C@@H](CO)C3)c2n1",
        "std_free_energy": -1.7211862802505493,
        "relative_population": 0.1301463080991523
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1",
        "std_free_energy": -2.4645702838897705,
        "relative_population": 0.2737029155018998
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2[nH+]1",
        "std_free_energy": -2.141862154006958,
        "relative_population": 0.19821159828824664
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc2c(ncn2[C@H]2C=C[C@@H](CO)C2)c(NC2CC2)[nH+]1",
        "std_free_energy": -1.9511576890945435,
        "relative_population": 0.1637974614401555
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Nc1nc([NH2+]C2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1",
        "std_free_energy": -2.1055049896240234,
        "relative_population": 0.19113461567483958
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]