[
  {
    "molid": "mol19360",
    "smiles": "Cc1cc(C)c(C(=O)NC(Cc2ccc(N3CCC(CNc4ccccn4)CC3)cc2)C(=O)O)c(C)c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc(N3CCC(C[NH2+]c4ccccn4)CC3)cc2)C(=O)[O-])c(C)c1",
        "std_free_energy": -7.779963970184326,
        "relative_population": 0.1912601423161432
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc([NH+]3CCC(CNc4ccccn4)CC3)cc2)C(=O)[O-])c(C)c1",
        "std_free_energy": -8.306587219238281,
        "relative_population": 0.32384265077525975
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc(N3CCC(CNc4cccc[nH+]4)CC3)cc2)C(=O)[O-])c(C)c1",
        "std_free_energy": -8.705222129821777,
        "relative_population": 0.48245741733496744
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc(N3CCC(CNc4ccccn4)CC3)cc2)C(=O)[O-])c(C)c1",
        "std_free_energy": -7.697373390197754,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]