[
  {
    "molid": "mol7485",
    "smiles": "CNc1cc(S)ncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1cc(S)ncn1",
        "std_free_energy": -7.052170753479004,
        "relative_population": 0.9866844741246654
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1cc(S)ncn1",
        "std_free_energy": 3.7236790657043457,
        "relative_population": 0.18738634281752967
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1cc(S)nc[nH+]1",
        "std_free_energy": 2.8923888206481934,
        "relative_population": 0.4302914350437415
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1cc(S)[nH+]cn1",
        "std_free_energy": 3.0112762451171875,
        "relative_population": 0.3820591007181522
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNc1cc([S-])ncn1",
        "std_free_energy": -0.8476620316505432,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.64,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]