[
  {
    "molid": "mol5130",
    "smiles": "CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)[C@H](C)CN1c2ccccc2Sc2ccccc21",
        "std_free_energy": -3.083818197250366,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)[C@H](C)CN1c2ccccc2Sc2ccccc21",
        "std_free_energy": -8.399504661560059,
        "relative_population": 0.9415195648352599
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)[C@H](C)C[NH+]1c2ccccc2Sc2ccccc21",
        "std_free_energy": -5.620701789855957,
        "relative_population": 0.0584804351647401
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]