[
  {
    "molid": "mol15234",
    "smiles": "Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C",
        "std_free_energy": -6.6772074699401855,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]c(N(C)C)nc(OC(=O)N(C)C)c1C",
        "std_free_energy": -1.1168043613433838,
        "relative_population": 0.4627766326049358
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc([NH+](C)C)nc(OC(=O)N(C)C)c1C",
        "std_free_energy": -0.9344505071640015,
        "relative_population": 0.3856347386425242
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc(N(C)C)[nH+]c(OC(=O)N(C)C)c1C",
        "std_free_energy": -0.0007303208112716675,
        "relative_population": 0.15158862875254006
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.5300002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.53000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.53999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]