[
  {
    "molid": "mol4924",
    "smiles": "COc1nc(N)c2cnn(C)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1nc(N)c2cnn(C)c2n1",
        "std_free_energy": -7.674530982971191,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1nc([NH3+])c2cnn(C)c2n1",
        "std_free_energy": 0.26864635944366455,
        "relative_population": 0.24739707812889972
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1nc2c(cnn2C)c(N)[nH+]1",
        "std_free_energy": 0.22816167771816254,
        "relative_population": 0.2576183770853021
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1nc(N)c2c[nH+]n(C)c2n1",
        "std_free_energy": 0.4913250207901001,
        "relative_population": 0.1980096938294255
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1nc(N)c2cnn(C)c2[nH+]1",
        "std_free_energy": 0.08599355071783066,
        "relative_population": 0.2969748509563726
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.6600001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.66000008583069,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]