[
  {
    "molid": "mol29640",
    "smiles": "CC(C)(C)NCC(O)c1ccc(O)c(CO)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)n1",
        "std_free_energy": -2.597155809402466,
        "relative_population": 0.08619269487736145
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)(C)[NH2+]C[C@@H](O)c1ccc([O-])c(CO)n1",
        "std_free_energy": -4.9439377784729,
        "relative_population": 0.900875796105401
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)[nH+]1",
        "std_free_energy": -6.508431911468506,
        "relative_population": 0.09779519647976156
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c(CO)n1",
        "std_free_energy": -8.70167350769043,
        "relative_population": 0.8766580927366953
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC(C)(C)NC[C@@H]([OH2+])c1ccc(O)c(CO)[nH+]1",
        "std_free_energy": 1.104732632637024,
        "relative_population": 0.10726980062800974
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c(CO)[nH+]1",
        "std_free_energy": 0.2934117317199707,
        "relative_population": 0.24145136434253067
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CC(C)(C)[NH2+]C[C@@H]([OH2+])c1ccc(O)c(CO)n1",
        "std_free_energy": -0.6465364694595337,
        "relative_population": 0.6180789895552935
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(C)(C)NC[C@@H](O)c1ccc(O)c([CH-]O)n1",
        "std_free_energy": 6.801789283752441,
        "relative_population": 0.05864790194713299
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CC(C)(C)NC[C@@H](O)c1ccc([O-])c(CO)n1",
        "std_free_energy": 4.044259548187256,
        "relative_population": 0.9243414496162216
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]