[
  {
    "molid": "mol19260",
    "smiles": "CNCCN(C)c1cc(-c2ccc3ccccc3c2)nc2ccccc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]CCN(C)c1cc(-c2ccc3ccccc3c2)nc2ccccc12",
        "std_free_energy": -8.684057235717773,
        "relative_population": 0.6745587684190009
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNCCN(C)c1cc(-c2ccc3ccccc3c2)[nH+]c2ccccc12",
        "std_free_energy": -7.211703300476074,
        "relative_population": 0.15473359023772246
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNCC[NH+](C)c1cc(-c2ccc3ccccc3c2)nc2ccccc12",
        "std_free_energy": -7.309950828552246,
        "relative_population": 0.17070764134327668
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH2+]CCN(C)c1cc(-c2ccc3ccccc3c2)[nH+]c2ccccc12",
        "std_free_energy": -7.645985126495361,
        "relative_population": 0.9340307109835599
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH2+]CC[NH+](C)c1cc(-c2ccc3ccccc3c2)nc2ccccc12",
        "std_free_energy": -4.995595932006836,
        "relative_population": 0.06596472466284403
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]