[
  {
    "molid": "mol17708",
    "smiles": "COC1CN(c2nc(C3CC3)nc(N3CCCCCC3)c2C)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC1CN(c2nc(C3CC3)nc(N3CCCCCC3)c2C)C1",
        "std_free_energy": -5.181122779846191,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC1C[NH+](c2nc(C3CC3)nc(N3CCCCCC3)c2C)C1",
        "std_free_energy": -4.789423942565918,
        "relative_population": 0.36164944569815677
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC1CN(c2nc(C3CC3)[nH+]c(N3CCCCCC3)c2C)C1",
        "std_free_energy": -3.858922004699707,
        "relative_population": 0.1426185270461152
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COC1CN(c2nc(C3CC3)nc([NH+]3CCCCCC3)c2C)C1",
        "std_free_energy": -4.940296649932861,
        "relative_population": 0.4205435612396084
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COC1CN(c2[nH+]c(C3CC3)nc(N3CCCCCC3)c2C)C1",
        "std_free_energy": -3.2187464237213135,
        "relative_population": 0.07518846601611974
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]