[
  {
    "molid": "mol4926",
    "smiles": "Cc1nc(N)c2cn[nH]c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)c2cn[nH]c2n1",
        "std_free_energy": -7.3391618728637695,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2[nH]ncc2c(N)[nH+]1",
        "std_free_energy": -3.566922187805176,
        "relative_population": 0.36278048838692023
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(N)c2c[nH+][nH]c2n1",
        "std_free_energy": -2.468465805053711,
        "relative_population": 0.12094568414024076
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])c2cn[nH]c2n1",
        "std_free_energy": -2.6332271099090576,
        "relative_population": 0.14260846360208462
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc(N)c2cn[nH]c2[nH+]1",
        "std_free_energy": -3.596484899520874,
        "relative_population": 0.37366536387075455
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc(N)c2cn[n-]c2n1",
        "std_free_energy": 4.486684799194336,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.4099998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.40999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]