[
  {
    "molid": "mol21115",
    "smiles": "Oc1nsc2c1CCNC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1nsc2c1CCNC2",
        "std_free_energy": -4.066430568695068,
        "relative_population": 0.09546403511184663
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[O-]c1nsc2c1CC[NH2+]C2",
        "std_free_energy": -6.315103054046631,
        "relative_population": 0.9045359648881535
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1nsc2c1CC[NH2+]C2",
        "std_free_energy": -4.774342060089111,
        "relative_population": 0.9949319563397943
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1nsc2c1CCNC2",
        "std_free_energy": -0.37013953924179077,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]