[
  {
    "molid": "mol17447",
    "smiles": "O=c1ccc2c([C@@H](O)CNCCc3ccc(Nc4ccc(OCCN5CCNCC5)cc4)cc3)ccc(O)c2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1ccc2c([C@@H](O)C[NH2+]CCc3ccc(Nc4ccc(OCCN5CCNCC5)cc4)cc3)ccc([O-])c2[nH]1",
        "std_free_energy": -3.2354071140289307,
        "relative_population": 0.3175140894544973
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=c1ccc2c([C@@H](O)CNCCc3ccc(Nc4ccc(OCCN5CC[NH2+]CC5)cc4)cc3)ccc([O-])c2[nH]1",
        "std_free_energy": -2.7449593544006348,
        "relative_population": 0.1944304341328797
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=c1ccc2c([C@@H](O)CNCCc3ccc(Nc4ccc(OCC[NH+]5CCNCC5)cc4)cc3)ccc([O-])c2[nH]1",
        "std_free_energy": -2.5098774433135986,
        "relative_population": 0.153698443383913
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=c1ccc2c([C@@H](O)CNCCc3ccc(Nc4ccc(OCCN5CCNCC5)cc4)cc3)ccc(O)c2[nH]1",
        "std_free_energy": -3.285173177719116,
        "relative_population": 0.33371530767586105
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1ccc2c([C@@H](O)CNCCc3ccc(Nc4ccc(OCCN5CCNCC5)cc4)cc3)ccc([O-])c2[nH]1",
        "std_free_energy": 3.1911110877990723,
        "relative_population": 0.8736866065787764
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1ccc2c([C@@H](O)CNCCc3ccc(Nc4ccc(OCCN5CCNCC5)cc4)cc3)ccc(O)c2[n-]1",
        "std_free_energy": 5.125066757202148,
        "relative_population": 0.12631339342122364
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]