[
  {
    "molid": "mol20286",
    "smiles": "COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC(CF)c1cccc(C(C)(C)C)c1)Cc1cccc(c1)OCCCCN2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CN[C@@H](CF)c1cccc(C(C)(C)C)c1)Cc1cccc(c1)OCCCCN2",
        "std_free_energy": -5.2915520668029785,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CN[C@@H](CF)c1cccc(C(C)(C)C)c1)Cc1cccc(c1)OCCCC[NH2+]2",
        "std_free_energy": -4.242417335510254,
        "relative_population": 0.05160591761730317
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@@H](CF)c1cccc(C(C)(C)C)c1)Cc1cccc(c1)OCCCCN2",
        "std_free_energy": -7.15355110168457,
        "relative_population": 0.9483940823826968
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]