[
  {
    "molid": "mol14741",
    "smiles": "CC(C)(S)C(C(=O)O)n1ccnc1Cc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(S)[C@@H](C(=O)[O-])n1cc[nH+]c1Cc1ccccc1",
        "std_free_energy": -10.620549201965332,
        "relative_population": 0.9997734058904825
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(S)[C@@H](C(=O)O)n1cc[nH+]c1Cc1ccccc1",
        "std_free_energy": -0.2033807635307312,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(C)(S)[C@@H](C(=O)[O-])n1ccnc1Cc1ccccc1",
        "std_free_energy": -9.16468620300293,
        "relative_population": 0.9828761172786724
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)([S-])[C@@H](C(=O)[O-])n1ccnc1Cc1ccccc1",
        "std_free_energy": 0.025655165314674377,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.9899998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.35,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]