[
  {
    "molid": "mol5150",
    "smiles": "CN(C)c1ccc2cc3c(ccc4ccccc43)nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccc2cc3c(ccc4ccccc43)nc2c1",
        "std_free_energy": -5.363367080688477,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ccc2cc3c(ccc4ccccc43)[nH+]c2c1",
        "std_free_energy": -6.907326698303223,
        "relative_population": 0.7290632943437515
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc2cc3c(ccc4ccccc43)nc2c1",
        "std_free_energy": -5.91745138168335,
        "relative_population": 0.2709367056562485
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.3099999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.30999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.28000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]