[
  {
    "molid": "mol16914",
    "smiles": "COc1cccc(CNCCCNc2ccnc3cc(CCc4ccccc4)ccc23)c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2ccnc3cc(CCc4ccccc4)ccc23)c1O",
        "std_free_energy": -1.9967973232269287,
        "relative_population": 0.2948082846047206
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(CCc4ccccc4)ccc23)c1[O-]",
        "std_free_energy": -2.794403314590454,
        "relative_population": 0.6545390541278528
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(CCc4ccccc4)ccc23)c1O",
        "std_free_energy": -8.788226127624512,
        "relative_population": 0.26277527988170407
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(CCc4ccccc4)ccc23)c1O",
        "std_free_energy": -9.127342224121094,
        "relative_population": 0.36885931615299444
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "COc1cccc(CNCCC[NH2+]c2ccnc3cc(CCc4ccccc4)ccc23)c1O",
        "std_free_energy": -9.065215110778809,
        "relative_population": 0.3466404934533763
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]