[
  {
    "molid": "mol1591",
    "smiles": "Nc1cnccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cnccc1O",
        "std_free_energy": -7.154544353485107,
        "relative_population": 0.9364940733229358
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1c[nH+]ccc1[O-]",
        "std_free_energy": -4.462400913238525,
        "relative_population": 0.06343398463488933
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1cnccc1O",
        "std_free_energy": -1.123762607574463,
        "relative_population": 0.4329168868192836
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1c[nH+]ccc1O",
        "std_free_energy": -1.3937033414840698,
        "relative_population": 0.5670721227117548
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1c[nH+]ccc1O",
        "std_free_energy": 15.250516891479492,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cnccc1[O-]",
        "std_free_energy": 3.382678985595703,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.38,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.3800001144409,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.83999991416931,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.04,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.400000005960465,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]