[
  {
    "molid": "mol15090",
    "smiles": "CC1=C(CC(C)NCC(O)c2ccc(N)cc2)CCC1(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=C(C[C@H](C)NC[C@@H](O)c2ccc(N)cc2)CCC1(C)C",
        "std_free_energy": -3.1160969734191895,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=C(C[C@H](C)NC[C@@H](O)c2ccc([NH3+])cc2)CCC1(C)C",
        "std_free_energy": -5.940382957458496,
        "relative_population": 0.0507939877554776
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=C(C[C@H](C)[NH2+]C[C@@H](O)c2ccc(N)cc2)CCC1(C)C",
        "std_free_energy": -8.868230819702148,
        "relative_population": 0.9492060122445224
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC1=C(C[C@H](C)[NH2+]C[C@@H](O)c2ccc([NH3+])cc2)CCC1(C)C",
        "std_free_energy": -2.354753255844116,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.0100002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.69,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]