[
  {
    "molid": "mol14707",
    "smiles": "CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1",
        "std_free_energy": -4.727304458618164,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ccc2cc3ccc([NH+](C)C)cc3nc2c1",
        "std_free_energy": -12.048300743103027,
        "relative_population": 0.06554085165254268
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1ccc2cc3ccc(N(C)C)cc3[nH+]c2c1",
        "std_free_energy": -14.705595016479492,
        "relative_population": 0.9344591483474574
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)c1ccc2cc3ccc([NH+](C)C)cc3nc2c1",
        "std_free_energy": -1.0584602355957031,
        "relative_population": 0.9999998012123296
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[NH+](C)c1ccc2cc3ccc([NH+](C)C)cc3[nH+]c2c1",
        "std_free_energy": 21.388395309448242,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.4499998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.400000005960465,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -3.15,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.2,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -3.3,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]