[
  {
    "molid": "mol8319",
    "smiles": "CNc1ncc2[nH]cnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncc2[nH]cnc2n1",
        "std_free_energy": -7.569328308105469,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ncc2[nH]c[nH+]c2n1",
        "std_free_energy": -0.15824803709983826,
        "relative_population": 0.20049115440203383
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc2nc[nH]c2c[nH+]1",
        "std_free_energy": -0.22555024921894073,
        "relative_population": 0.21444908413619362
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1ncc2[nH]cnc2[nH+]1",
        "std_free_energy": -0.2784762978553772,
        "relative_population": 0.2261047503090275
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH2+]c1ncc2[nH]cnc2n1",
        "std_free_energy": -0.7406749725341797,
        "relative_population": 0.3589550111527451
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNc1ncc2[n-]cnc2n1",
        "std_free_energy": 0.6356697678565979,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.37,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.32,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]