[
  {
    "molid": "mol17637",
    "smiles": "CCC(c1ccccc1)N(CC)c1ccc(O)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@H](c1ccccc1)[NH+](CC)c1ccc([O-])cn1",
        "std_free_energy": -3.428603172302246,
        "relative_population": 0.15328095213965864
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[C@H](c1ccccc1)N(CC)c1ccc(O)cn1",
        "std_free_energy": -5.095372676849365,
        "relative_population": 0.8116279378352472
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@H](c1ccccc1)[NH+](CC)c1ccc(O)cn1",
        "std_free_energy": -2.7950491905212402,
        "relative_population": 0.3389839285620229
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[C@H](c1ccccc1)N(CC)c1ccc(O)c[nH+]1",
        "std_free_energy": -3.462862730026245,
        "relative_population": 0.6610081948236423
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]