[
  {
    "molid": "mol16993",
    "smiles": "CN(C)CCCN1c2cc(F)ccc2CCc2ccc(F)cc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCCN1c2cc(F)ccc2CCc2ccc(F)cc21",
        "std_free_energy": -2.145627975463867,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCC[NH+]1c2cc(F)ccc2CCc2ccc(F)cc21",
        "std_free_energy": -6.896871566772461,
        "relative_population": 0.07285851769501239
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCCN1c2cc(F)ccc2CCc2ccc(F)cc21",
        "std_free_energy": -9.440458297729492,
        "relative_population": 0.9271414823049876
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]