[
  {
    "molid": "mol2127",
    "smiles": "Nc1ccc(N)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(N)nc1",
        "std_free_energy": -4.93848991394043,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc([NH3+])cn1",
        "std_free_energy": -4.559640884399414,
        "relative_population": 0.26025216127833334
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(N)[nH+]c1",
        "std_free_energy": -5.252065658569336,
        "relative_population": 0.5201284426933711
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc([NH3+])nc1",
        "std_free_energy": -4.389885902404785,
        "relative_population": 0.21961939602829558
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]c1ccc([NH3+])nc1",
        "std_free_energy": 3.9865031242370605,
        "relative_population": 0.9335869514737978
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.48000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.13,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.13000011444092,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]