[
  {
    "molid": "mol8788",
    "smiles": "CCOC(=O)c1ccccc1-c1c2ccc(N(CC)CC)cc2[o+]c2cc(N)c(C)cc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)c1ccccc1-c1c2ccc(N(CC)CC)cc2[o+]c2cc(N)c(C)cc12",
        "std_free_energy": -5.071367263793945,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCOC(=O)c1ccccc1-c1c2ccc([NH+](CC)CC)cc2[o+]c2cc(N)c(C)cc12",
        "std_free_energy": 4.488924503326416,
        "relative_population": 0.7274097483142085
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CCOC(=O)c1ccccc1-c1c2ccc(N(CC)CC)cc2[o+]c2cc([NH3+])c(C)cc12",
        "std_free_energy": 5.470444679260254,
        "relative_population": 0.2725902516857916
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.61,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.52,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]