[
  {
    "molid": "mol6374",
    "smiles": "COc1ccncc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccncc1N",
        "std_free_energy": -4.268982887268066,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc[nH+]cc1N",
        "std_free_energy": -5.908938407897949,
        "relative_population": 0.6136072134707194
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccncc1[NH3+]",
        "std_free_energy": -5.446437835693359,
        "relative_population": 0.3863927865292806
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc[nH+]cc1[NH3+]",
        "std_free_energy": 13.50809383392334,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.62,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.620000004768372,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]