[
  {
    "molid": "mol118",
    "smiles": "COc1cc(NC(C)CCCN)c2ncccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(N[C@H](C)CCCN)c2ncccc2c1",
        "std_free_energy": -0.8481627702713013,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(N[C@H](C)CCC[NH3+])c2ncccc2c1",
        "std_free_energy": -9.702754020690918,
        "relative_population": 0.9485103516499775
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]