[
  {
    "molid": "mol17027",
    "smiles": "Cc1c(O)c(=O)ccn1CCCn1ccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c([O-])c(=O)ccn1CCCn1cc[nH+]c1",
        "std_free_energy": -2.598231554031372,
        "relative_population": 0.05882211664391455
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1c(O)c(=O)ccn1CCCn1ccnc1",
        "std_free_energy": -5.370845794677734,
        "relative_population": 0.9411778833560855
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c(O)c(=O)ccn1CCCn1cc[nH+]c1",
        "std_free_energy": -6.592447280883789,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1c(O)c(=[OH+])ccn1CCCn1cc[nH+]c1",
        "std_free_energy": 3.570798635482788,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1c([O-])c(=O)ccn1CCCn1ccnc1",
        "std_free_energy": 1.2355873584747314,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.92,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.82,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.13,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.08,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]