[
  {
    "molid": "mol29594",
    "smiles": "OC(CNc1ccccn1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O[C@H](CNc1ccccn1)c1ccccc1",
        "std_free_energy": -5.509575366973877,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O[C@H](C[NH2+]c1ccccn1)c1ccccc1",
        "std_free_energy": -4.15425443649292,
        "relative_population": 0.24448817499834136
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O[C@H](CNc1cccc[nH+]1)c1ccccc1",
        "std_free_energy": -5.271352767944336,
        "relative_population": 0.7471494822210455
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.488,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]