[
  {
    "molid": "mol7307",
    "smiles": "Cc1nc(N)nc(N)c1Oc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)nc(N)c1Oc1ccccc1",
        "std_free_energy": -5.370151996612549,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]c(N)nc(N)c1Oc1ccccc1",
        "std_free_energy": -5.5196380615234375,
        "relative_population": 0.3714828269172546
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(N)nc([NH3+])c1Oc1ccccc1",
        "std_free_energy": -4.988100528717041,
        "relative_population": 0.2183207046398024
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])nc(N)c1Oc1ccccc1",
        "std_free_energy": -5.2751617431640625,
        "relative_population": 0.29091360073529826
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc(N)[nH+]c(N)c1Oc1ccccc1",
        "std_free_energy": -4.383633136749268,
        "relative_population": 0.11928286770764479
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.46999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]