[
  {
    "molid": "mol4822",
    "smiles": "CNc1nc(O)c2nccnc2n1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CNc1nc(O)c2nccnc2n1",
        "std_free_energy": -7.910818099975586,
        "relative_population": 0.9998859431729016
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc2nccnc2c(O)[nH+]1",
        "std_free_energy": 1.4613245725631714,
        "relative_population": 0.05138249202414224
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1nc(O)c2[nH+]ccnc2n1",
        "std_free_energy": 0.9942392110824585,
        "relative_population": 0.0819724203765146
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CNc1nc(O)c2ncc[nH+]c2n1",
        "std_free_energy": -0.0059614963829517365,
        "relative_population": 0.2228688677011735
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CNc1nc(O)c2nccnc2[nH+]1",
        "std_free_energy": 0.7261039614677429,
        "relative_population": 0.10718090453512474
      },
      {
        "id": "1_11",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(O)c2nccnc2n1",
        "std_free_energy": -0.8845185041427612,
        "relative_population": 0.5365397062102728
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNc1nc([O-])c2nccnc2n1",
        "std_free_energy": -1.8215264081954956,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.18,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]