[
  {
    "molid": "mol18782",
    "smiles": "Cc1cnc(NCC2(c3ccccc3)CCC2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(O)c2c1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1cnc(NCC2(c3ccccc3)CCC2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(O)c2c1",
        "std_free_energy": -7.144810676574707,
        "relative_population": 0.9999982347313768
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cnc(NCC2(c3ccccc3)CCC2)c(=O)n1CC(=O)NCc1ccc2[nH][nH+]c(O)c2c1",
        "std_free_energy": 2.0439913272857666,
        "relative_population": 0.11316446257329703
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c[nH+]c(NCC2(c3ccccc3)CCC2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(O)c2c1",
        "std_free_energy": 1.6584906578063965,
        "relative_population": 0.1663914011208983
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cnc([NH2+]CC2(c3ccccc3)CCC2)c(=O)n1CC(=O)NCc1ccc2[nH]nc(O)c2c1",
        "std_free_energy": 0.19297178089618683,
        "relative_population": 0.720439705727029
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]