[
  {
    "molid": "mol11380",
    "smiles": "O=C(O)CN(CC(=O)O)Cc1ccccn1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)Cc1ccccn1",
        "std_free_energy": -7.557824611663818,
        "relative_population": 0.8621192442902141
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])Cc1cccc[nH+]1",
        "std_free_energy": -4.97212028503418,
        "relative_population": 0.0649546457664334
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=C([O-])CN(CC(=O)O)Cc1cccc[nH+]1",
        "std_free_energy": -4.884349822998047,
        "relative_population": 0.05949657851056214
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)Cc1cccc[nH+]1",
        "std_free_energy": 3.0381176471710205,
        "relative_population": 0.5637156010531108
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(O)C[NH+](CC(=O)O)Cc1ccccn1",
        "std_free_energy": 4.698126316070557,
        "relative_population": 0.10718338028557106
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(O)CN(CC(=O)O)Cc1cccc[nH+]1",
        "std_free_energy": 3.5763027667999268,
        "relative_population": 0.3291010186613181
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])Cc1ccccn1",
        "std_free_energy": -14.390275955200195,
        "relative_population": 0.9417172249526828
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CN(CC(=O)[O-])Cc1ccccn1",
        "std_free_energy": -10.247674942016602,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.21,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.25,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.22,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]