[
  {
    "molid": "mol6022",
    "smiles": "CCNc1cc(C(=O)O)c(NCC)cc1C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCNc1cc(C(=O)O)c([NH2+]CC)cc1C(=O)[O-]",
        "std_free_energy": -3.757413148880005,
        "relative_population": 0.3018598756569929
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CCNc1cc(C(=O)[O-])c([NH2+]CC)cc1C(=O)O",
        "std_free_energy": -4.551844596862793,
        "relative_population": 0.6680709428649199
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH2+]c1cc(C(=O)O)c([NH2+]CC)cc1C(=O)[O-]",
        "std_free_energy": 4.46895694732666,
        "relative_population": 0.31283898269255667
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNc1cc(C(=O)O)c([NH2+]CC)cc1C(=O)O",
        "std_free_energy": 3.682076930999756,
        "relative_population": 0.6871610173074433
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCNc1cc(C(=O)[O-])c([NH2+]CC)cc1C(=O)[O-]",
        "std_free_energy": -9.570297241210938,
        "relative_population": 0.9244476208049232
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCNc1cc(C(=O)O)c(NCC)cc1C(=O)[O-]",
        "std_free_energy": -7.065927028656006,
        "relative_population": 0.07555237919507678
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCNc1cc(C(=O)[O-])c(NCC)cc1C(=O)[O-]",
        "std_free_energy": -7.141115665435791,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]