[
  {
    "molid": "mol4700",
    "smiles": "c1cnc2ncncc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cnc2ncncc2n1",
        "std_free_energy": -6.779701232910156,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1c[nH+]c2ncncc2n1",
        "std_free_energy": -0.05151403695344925,
        "relative_population": 0.20426911036338108
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1c[nH+]c2cncnc2n1",
        "std_free_energy": 1.3464689254760742,
        "relative_population": 0.0504738474834374
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1cnc2[nH+]cncc2n1",
        "std_free_energy": -0.6125791072845459,
        "relative_population": 0.3579893950816605
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "c1cnc2nc[nH+]cc2n1",
        "std_free_energy": -0.6911917924880981,
        "relative_population": 0.38726764707152095
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.1300001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.15000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.11999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]