[
  {
    "molid": "mol6777",
    "smiles": "CNc1nc(O)cnc1C(N)=O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CNc1nc(O)cnc1C(N)=O",
        "std_free_energy": -7.519998550415039,
        "relative_population": 0.9999926677463911
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(O)cnc1C(N)=O",
        "std_free_energy": 5.246557235717773,
        "relative_population": 0.556805435468765
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1[nH+]c(O)cnc1C(N)=O",
        "std_free_energy": 6.844049453735352,
        "relative_population": 0.1126993499354498
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1nc(O)c[nH+]c1C(N)=O",
        "std_free_energy": 5.768408298492432,
        "relative_population": 0.3304200778708861
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH2+]c1[nH+]c(O)cnc1C(N)=O",
        "std_free_energy": 20.29332160949707,
        "relative_population": 0.20511063323610926
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH2+]c1nc(O)c[nH+]c1C(N)=O",
        "std_free_energy": 19.441499710083008,
        "relative_population": 0.4807615491162866
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CNc1[nH+]c(O)c[nH+]c1C(N)=O",
        "std_free_energy": 19.8670711517334,
        "relative_population": 0.31412781764760417
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNc1nc([O-])cnc1C(N)=O",
        "std_free_energy": -3.6192474365234375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.48000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.92,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.920000016689301,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]