[
  {
    "molid": "mol161",
    "smiles": "O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12",
        "std_free_energy": -5.7469072341918945,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=c1n(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12",
        "std_free_energy": -7.850466251373291,
        "relative_population": 0.9668225339887478
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Jensen"
      },
      {
        "pka_value": 6.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]