[
  {
    "molid": "mol4845",
    "smiles": "Cc1ncc2nc(C)c(C)nc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncc2nc(C)c(C)nc2n1",
        "std_free_energy": -7.577476501464844,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ncc2[nH+]c(C)c(C)nc2n1",
        "std_free_energy": 0.10868775844573975,
        "relative_population": 0.19736189878809735
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ncc2nc(C)c(C)nc2[nH+]1",
        "std_free_energy": -0.31043902039527893,
        "relative_population": 0.30011504124078847
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2nc(C)c(C)nc2c[nH+]1",
        "std_free_energy": -0.23898720741271973,
        "relative_population": 0.27941945031092874
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1ncc2nc(C)c(C)[nH+]c2n1",
        "std_free_energy": -0.01390942931175232,
        "relative_population": 0.22310360966018544
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.75999999046326,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]