[
  {
    "molid": "mol2682",
    "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3CC(=O)O)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)C[NH+]3CC(=O)[O-])c2n1",
        "std_free_energy": -11.353362083435059,
        "relative_population": 0.6208553548988238
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3CC(=O)[O-])c2n1",
        "std_free_energy": -10.737425804138184,
        "relative_population": 0.33534567069025567
      },
      {
        "id": "1_9",
        "charge": 1,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)C[NH+]3CC(=O)[O-])c2n1",
        "std_free_energy": -10.459497451782227,
        "relative_population": 0.9912619643579075
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3CC(=O)[O-])c2n1",
        "std_free_energy": -6.258979797363281,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)[CH-]O5)CN3CC(=O)[O-])c2n1",
        "std_free_energy": 6.0025177001953125,
        "relative_population": 0.3947530562030703
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)[N-]C(=O)CO5)CN3CC(=O)[O-])c2n1",
        "std_free_energy": 5.577934265136719,
        "relative_population": 0.6035590189997017
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      },
      {
        "pka_value": 8.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Manchester"
      }
    ]
  }
]