[
  {
    "molid": "mol12843",
    "smiles": "NC(c1ncc[nH]1)c1ncc[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(c1ncc[nH]1)c1ncc[nH]1",
        "std_free_energy": -6.827678680419922,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]C(c1ncc[nH]1)c1ncc[nH]1",
        "std_free_energy": -5.021903038024902,
        "relative_population": 0.25681196890983055
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(c1ncc[nH]1)c1[nH]cc[nH+]1",
        "std_free_energy": -6.084507942199707,
        "relative_population": 0.7431880310901695
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1",
        "std_free_energy": -0.0656559094786644,
        "relative_population": 0.7248114472052425
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]C(c1ncc[nH]1)c1[nH]cc[nH+]1",
        "std_free_energy": 0.902799129486084,
        "relative_population": 0.2751885527947574
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.4899998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.07,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.07000017166138,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]