[
  {
    "molid": "mol20156",
    "smiles": "CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1cc2c(cn1)OCCO2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1cc2c(cn1)OCCO2",
        "std_free_energy": -4.407706260681152,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1cc2c(c[nH+]1)OCCO2",
        "std_free_energy": -5.714106559753418,
        "relative_population": 0.11382521170042559
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CO[C@H]1C[NH+](CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1cc2c(cn1)OCCO2",
        "std_free_energy": -6.53139066696167,
        "relative_population": 0.25773918127562123
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1[NH2+]Cc1cc2c(cn1)OCCO2",
        "std_free_energy": -7.422676086425781,
        "relative_population": 0.6284356070239532
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]