[
  {
    "molid": "mol1917",
    "smiles": "CNc1nc(C)c(Br)c(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(C)c(Br)c(C)n1",
        "std_free_energy": -7.175678253173828,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(C)c(Br)c(C)n1",
        "std_free_energy": -0.022848352789878845,
        "relative_population": 0.4942428741660486
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc(C)c(Br)c(C)[nH+]1",
        "std_free_energy": -0.04587787389755249,
        "relative_population": 0.5057571258339515
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]