[
  {
    "molid": "mol135",
    "smiles": "CNCCCC12CCC(c3ccccc31)c1ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNCCC[C@]12CC[C@H](c3ccccc31)c1ccccc12",
        "std_free_energy": -0.5212728977203369,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]CCC[C@]12CC[C@H](c3ccccc31)c1ccccc12",
        "std_free_energy": -9.12397575378418,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 10.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Jensen"
      }
    ]
  }
]