[
  {
    "molid": "mol3695",
    "smiles": "CNc1c(C)cncc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1c(C)cncc1C",
        "std_free_energy": -3.643918991088867,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1c(C)c[nH+]cc1C",
        "std_free_energy": -10.285420417785645,
        "relative_population": 0.8114390193569707
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1c(C)cncc1C",
        "std_free_energy": -8.826032638549805,
        "relative_population": 0.18856098064302937
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.925,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]