[
  {
    "molid": "mol8789",
    "smiles": "CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C",
        "std_free_energy": -5.516628265380859,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCNc1cc2[o+]c3cc([NH2+]CC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C",
        "std_free_energy": 4.64179801940918,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.58,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.55,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]