[
  {
    "molid": "mol29556",
    "smiles": "Cc1ncc(CO)c(C(O)O)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1[nH+]cc(CO)c(C(O)O)c1[O-]",
        "std_free_energy": -4.020277500152588,
        "relative_population": 0.15571565771887583
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ncc(CO)c(C(O)O)c1O",
        "std_free_energy": -5.710694313049316,
        "relative_population": 0.8442498233818737
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]cc(CO)c(C(O)O)c1O",
        "std_free_energy": -1.8716306686401367,
        "relative_population": 0.8562384218467213
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ncc(C[OH2+])c(C(O)O)c1O",
        "std_free_energy": -0.08723802119493484,
        "relative_population": 0.14376157815327872
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "Cc1ncc(CO)c(C(O)O)c1[O-]",
        "std_free_energy": -0.5726562738418579,
        "relative_population": 0.9939743856968397
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.68,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]