[
  {
    "molid": "mol3636",
    "smiles": "CNc1ccncc1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ccncc1Br",
        "std_free_energy": -5.224357604980469,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1cc[nH+]cc1Br",
        "std_free_energy": -7.378020286560059,
        "relative_population": 0.7715719040394118
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1ccncc1Br",
        "std_free_energy": -6.160811901092529,
        "relative_population": 0.22842809596058816
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]