[
  {
    "molid": "mol3230",
    "smiles": "CCN(CC)CCCC(C)N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCC[C@H](C)N",
        "std_free_energy": 1.2802175283432007,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCC[C@H](C)N",
        "std_free_energy": -7.54439640045166,
        "relative_population": 0.5672491724779619
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)CCC[C@H](C)[NH3+]",
        "std_free_energy": -7.273759841918945,
        "relative_population": 0.43275082752203814
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCC[C@H](C)[NH3+]",
        "std_free_energy": -13.322517395019531,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.55,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]