[
  {
    "molid": "mol19630",
    "smiles": "Cn1c(=O)c2c(nc3n(CCCN4CCc5ccccc5C4)c(-c4ccccc4)cn23)n(C)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(=O)c2c(nc3n(CCCN4CCc5ccccc5C4)c(-c4ccccc4)cn23)n(C)c1=O",
        "std_free_energy": -4.548803329467773,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(=O)c2c([nH+]c3n(CCCN4CCc5ccccc5C4)c(-c4ccccc4)cn23)n(C)c1=O",
        "std_free_energy": -5.107895851135254,
        "relative_population": 0.07107067866353126
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(=O)c2c(nc3n(CCC[NH+]4CCc5ccccc5C4)c(-c4ccccc4)cn23)n(C)c1=O",
        "std_free_energy": -7.678253650665283,
        "relative_population": 0.9289293213364688
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]