[
  {
    "molid": "mol4175",
    "smiles": "CN(C)c1ncccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ncccn1",
        "std_free_energy": -8.759469985961914,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1nccc[nH+]1",
        "std_free_energy": -1.5825002193450928,
        "relative_population": 0.32813162548822483
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1ncccn1",
        "std_free_energy": -2.299147844314575,
        "relative_population": 0.6718683745117753
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.96000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]