[
  {
    "molid": "mol29806",
    "smiles": "CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](COc1ccccc1)[NH2+][C@@H](C)[C@H](O)c1ccc([O-])cc1",
        "std_free_energy": -3.0592010021209717,
        "relative_population": 0.256983330636476
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H](COc1ccccc1)N[C@@H](C)[C@H](O)c1ccc(O)cc1",
        "std_free_energy": -4.120908260345459,
        "relative_population": 0.7430166693635241
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](COc1ccccc1)[NH2+][C@@H](C)[C@H](O)c1ccc(O)cc1",
        "std_free_energy": -9.208096504211426,
        "relative_population": 0.9999988229951032
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@H](COc1ccccc1)N[C@@H](C)[C@H](O)c1ccc([O-])cc1",
        "std_free_energy": 2.9498629570007324,
        "relative_population": 0.9977187851768785
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.48999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]