[
  {
    "molid": "mol4109",
    "smiles": "Cn1cc(Br)cnc1=N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cc(Br)cnc1=N",
        "std_free_energy": -3.834545373916626,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cc(Br)c[nH+]c1=N",
        "std_free_energy": -5.627447128295898,
        "relative_population": 0.7457595508205418
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cc(Br)cnc1=[NH2+]",
        "std_free_energy": -4.551324367523193,
        "relative_population": 0.2542404491794582
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]