[
  {
    "molid": "mol20392",
    "smiles": "CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1",
        "std_free_energy": -10.13120174407959,
        "relative_population": 0.9997990430655458
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1",
        "std_free_energy": -1.050307035446167,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1",
        "std_free_energy": -9.041949272155762,
        "relative_population": 1.0
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CC1=C(C(=O)[O-])N2C(=O)[C@@H]([N-]C(=O)[C@H](N)c3ccccc3)[C@H]2SC1",
        "std_free_energy": 1.9969117641448975,
        "relative_population": 0.9969956907926224
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.14,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.30000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.11,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.69999980926514,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]