[
  {
    "molid": "mol26757",
    "smiles": "COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)N2N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)N2N",
        "std_free_energy": -2.267521381378174,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)N2[NH3+]",
        "std_free_energy": -6.621800422668457,
        "relative_population": 0.2545235829606991
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc2c1-c1c3c(OC)cccc3nc3cccc(c13)[NH+]2N",
        "std_free_energy": -6.346057415008545,
        "relative_population": 0.193185426730221
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cccc2c1-c1c3c(OC)cccc3[nH+]c3cccc(c13)N2N",
        "std_free_energy": -7.396481990814209,
        "relative_population": 0.5522909903090798
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]