[
  {
    "molid": "mol21688",
    "smiles": "CC(C)NCC(O)COc1ccc(C(C)C)cc1OCC(O)CNC(C)C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)NC[C@@H](O)COc1ccc(C(C)C)cc1OC[C@H](O)C[NH2+]C(C)C",
        "std_free_energy": -8.141303062438965,
        "relative_population": 0.4740592906885141
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)NC[C@@H](O)COc1cc(C(C)C)ccc1OC[C@H](O)C[NH2+]C(C)C",
        "std_free_energy": -8.245159149169922,
        "relative_population": 0.525940709311486
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)[NH2+]C[C@@H](O)COc1ccc(C(C)C)cc1OC[C@H](O)C[NH2+]C(C)C",
        "std_free_energy": -13.078315734863281,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]