[
  {
    "molid": "mol4804",
    "smiles": "CNc1ncnc2nc(C)c(C)nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncnc2nc(C)c(C)nc12",
        "std_free_energy": -7.5820722579956055,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1ncnc2nc(C)c(C)nc12",
        "std_free_energy": -0.4997507333755493,
        "relative_population": 0.20718955475820572
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1[nH+]cnc2nc(C)c(C)nc12",
        "std_free_energy": -0.07271388173103333,
        "relative_population": 0.13517865123466416
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc[nH+]c2nc(C)c(C)nc12",
        "std_free_energy": -0.6329292058944702,
        "relative_population": 0.23670451005730522
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1ncnc2nc(C)c(C)[nH+]c12",
        "std_free_energy": -0.47679343819618225,
        "relative_population": 0.20248722589091012
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CNc1ncnc2[nH+]c(C)c(C)nc12",
        "std_free_energy": -0.5526282787322998,
        "relative_population": 0.21844005805891475
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]