[
  {
    "molid": "mol9282",
    "smiles": "NC1=NC(C(=O)O)CS1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=[NH+][C@@H](C(=O)[O-])CS1",
        "std_free_energy": -10.960156440734863,
        "relative_population": 0.9998414028824688
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=[NH+][C@@H](C(=O)O)CS1",
        "std_free_energy": 0.35202375054359436,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC1=N[C@@H](C(=O)[O-])CS1",
        "std_free_energy": -6.591421127319336,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]