[
  {
    "molid": "mol3927",
    "smiles": "c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1",
        "std_free_energy": -1.152604103088379,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(C[NH+](CC2=NCCN2)c2ccccc2)cc1",
        "std_free_energy": -7.180140495300293,
        "relative_population": 0.07899836464409553
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(CN(CC2=[NH+]CCN2)c2ccccc2)cc1",
        "std_free_energy": -9.636175155639648,
        "relative_population": 0.9210016353559045
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(C[NH+](CC2=[NH+]CCN2)c2ccccc2)cc1",
        "std_free_energy": 2.392573833465576,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 10.0600004196167,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.37,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.45,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]