[
  {
    "molid": "mol20133",
    "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(N4CCNCC4)cc3C2)c(O)cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(N4CC[NH2+]CC4)cc3C2)c(O)cc1[O-]",
        "std_free_energy": -5.02378511428833,
        "relative_population": 0.41858623386178223
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(N4CC[NH2+]CC4)cc3C2)c([O-])cc1O",
        "std_free_energy": -5.1377105712890625,
        "relative_population": 0.46909644188878646
      },
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(N4CCNCC4)cc3C2)c(O)cc1O",
        "std_free_energy": -3.242769718170166,
        "relative_population": 0.07051796691537171
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc(N4CC[NH2+]CC4)cc3C2)c(O)cc1O",
        "std_free_energy": -8.106880187988281,
        "relative_population": 0.9374933760412033
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)c1cc(C(=O)N2Cc3ccc([NH+]4CCNCC4)cc3C2)c(O)cc1O",
        "std_free_energy": -5.394457817077637,
        "relative_population": 0.06222689621749279
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]