[
  {
    "molid": "mol7162",
    "smiles": "CCn1cc(Br)cnc1=N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCn1cc(Br)cnc1=N",
        "std_free_energy": -3.6237287521362305,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCn1cc(Br)cnc1=[NH2+]",
        "std_free_energy": -5.3922200202941895,
        "relative_population": 0.2680244875611162
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCn1cc(Br)c[nH+]c1=N",
        "std_free_energy": -6.396888732910156,
        "relative_population": 0.7319755124388839
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]