[
  {
    "molid": "mol2634",
    "smiles": "CO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl",
        "std_free_energy": -4.114369869232178,
        "relative_population": 0.09786667904762006
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CO[C@H]1C[NH+](c2ncc(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl",
        "std_free_energy": -6.327418804168701,
        "relative_population": 0.8948490720891098
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CO[C@H]1CN(c2ncc(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl",
        "std_free_energy": -10.689115524291992,
        "relative_population": 0.9999262453080215
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Manchester"
      },
      {
        "pka_value": 3.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]