[
  {
    "molid": "mol13610",
    "smiles": "O=C1CC(=O)NC(=S)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CC(=O)NC(=S)N1",
        "std_free_energy": -0.8703179359436035,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1CC(=O)NC(=S)[N-]1",
        "std_free_energy": -4.829106330871582,
        "relative_population": 0.12333107777418978
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1[cH-]c(=O)[nH]c(=S)[nH]1",
        "std_free_energy": -6.790363311767578,
        "relative_population": 0.8766689222258102
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1CC(=O)[N-]C(=S)[N-]1",
        "std_free_energy": 3.784865140914917,
        "relative_population": 0.38993831476716845
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=c1[cH-]c(=O)[nH]c(=S)[n-]1",
        "std_free_energy": 3.3372936248779297,
        "relative_population": 0.6100616852328316
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.1500001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.23,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.72,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.7200002670288,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]