[
  {
    "molid": "mol8027",
    "smiles": "Cc1nc2cnccc2nc1O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1nc2cnccc2nc1O",
        "std_free_energy": -8.272605895996094,
        "relative_population": 0.9997916628346514
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]c2cnccc2nc1O",
        "std_free_energy": 0.7302803993225098,
        "relative_population": 0.37416482639770393
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2cnccc2[nH+]c1O",
        "std_free_energy": 1.6381903886795044,
        "relative_population": 0.15092551293204623
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc2c[nH+]ccc2nc1O",
        "std_free_energy": 0.491873174905777,
        "relative_population": 0.47489970626702066
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc2cnccc2nc1[O-]",
        "std_free_energy": -2.5895864963531494,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.68,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.68000030517578,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]