[
  {
    "molid": "mol7128",
    "smiles": "c1ccc(CNc2ncccn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(CNc2ncccn2)cc1",
        "std_free_energy": -8.547545433044434,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(CNc2nccc[nH+]2)cc1",
        "std_free_energy": -1.249871015548706,
        "relative_population": 0.432990713751391
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(C[NH2+]c2ncccn2)cc1",
        "std_free_energy": -1.5195304155349731,
        "relative_population": 0.567009286248609
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]