[
  {
    "molid": "mol29615",
    "smiles": "COc1ccccc1-c1nc2cnccc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccccc1-c1nc2cnccc2[nH]1",
        "std_free_energy": -5.681625843048096,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccccc1-c1[nH]c2ccncc2[nH+]1",
        "std_free_energy": -4.540245532989502,
        "relative_population": 0.6106693452119368
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccccc1-c1nc2c[nH+]ccc2[nH]1",
        "std_free_energy": -4.090118885040283,
        "relative_population": 0.3893306547880631
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccccc1-c1[nH]c2cc[nH+]cc2[nH+]1",
        "std_free_energy": 9.704986572265625,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccccc1-c1nc2cnccc2[n-]1",
        "std_free_energy": 4.60503625869751,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.25,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]