[
  {
    "molid": "mol19467",
    "smiles": "CCN(CC)Cc1ccc(O)c2ncccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)Cc1ccc(O)c2ncccc12",
        "std_free_energy": -2.126058340072632,
        "relative_population": 0.09288132062758787
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC[NH+](CC)Cc1ccc([O-])c2ncccc12",
        "std_free_energy": -4.392683982849121,
        "relative_population": 0.8960069760442754
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)Cc1ccc(O)c2ncccc12",
        "std_free_energy": -8.397828102111816,
        "relative_population": 0.937946670719206
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)Cc1ccc(O)c2[nH+]cccc12",
        "std_free_energy": -5.663837909698486,
        "relative_population": 0.06092861303404408
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)Cc1ccc(O)c2[nH+]cccc12",
        "std_free_energy": -1.1866683959960938,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)Cc1ccc([O-])c2ncccc12",
        "std_free_energy": 4.356442451477051,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.32,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.19,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.48,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]