[
  {
    "molid": "mol4147",
    "smiles": "Cc1cc(N)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(N)nc(N)n1",
        "std_free_energy": -5.15981912612915,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc([NH3+])nc(N)n1",
        "std_free_energy": -7.006950378417969,
        "relative_population": 0.3020139464309838
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(N)nc([NH3+])n1",
        "std_free_energy": -6.82938289642334,
        "relative_population": 0.25287763473380204
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(N)[nH+]c(N)n1",
        "std_free_energy": -5.989036560058594,
        "relative_population": 0.1091321330822945
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cc(N)nc(N)[nH+]1",
        "std_free_energy": -7.113517761230469,
        "relative_population": 0.3359762857529196
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.6500001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.615,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.63000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.665,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]