[
  {
    "molid": "mol16292",
    "smiles": "CC(C)(C)NCC(O)c1ccc(O)c(CO)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1",
        "std_free_energy": -3.0962367057800293,
        "relative_population": 0.27957708259017827
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)(C)[NH2+]C[C@@H](O)c1ccc([O-])c(CO)c1",
        "std_free_energy": -4.042797088623047,
        "relative_population": 0.7204229174098217
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c(CO)c1",
        "std_free_energy": -9.70461368560791,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(C)NC[C@@H](O)c1ccc([O-])c(CO)c1",
        "std_free_energy": 4.548857688903809,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.37,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]