[
  {
    "molid": "mol4251",
    "smiles": "CCn1nc(-c2ccccc2)sc1=N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCn1nc(-c2ccccc2)sc1=N",
        "std_free_energy": -5.083981513977051,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCn1nc(-c2ccccc2)sc1=[NH2+]",
        "std_free_energy": -4.203025817871094,
        "relative_population": 0.771755609687243
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCn1[nH+]c(-c2ccccc2)sc1=N",
        "std_free_energy": -2.9847748279571533,
        "relative_population": 0.22824439031275695
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.0999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]