[
  {
    "molid": "mol6196",
    "smiles": "CCNCC(O)c1cccc(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNC[C@@H](O)c1cccc(O)c1",
        "std_free_energy": -3.0802478790283203,
        "relative_population": 0.4685248251856832
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[NH2+]C[C@@H](O)c1cccc([O-])c1",
        "std_free_energy": -3.206315279006958,
        "relative_population": 0.5314751748143167
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH2+]C[C@@H](O)c1cccc(O)c1",
        "std_free_energy": -9.60476016998291,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCNC[C@@H](O)c1cccc([O-])c1",
        "std_free_energy": 4.132074356079102,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.159,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.983,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]