[
  {
    "molid": "mol10203",
    "smiles": "CSc1ncc2[nH]c(C)nc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1ncc2[nH]c(C)nc2n1",
        "std_free_energy": -6.925992012023926,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1ncc2[nH]c(C)nc2[nH+]1",
        "std_free_energy": 3.682889938354492,
        "relative_population": 0.24895457541739505
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1ncc2[nH]c(C)[nH+]c2n1",
        "std_free_energy": 3.02038311958313,
        "relative_population": 0.48288439180003956
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1nc2nc(C)[nH]c2c[nH+]1",
        "std_free_energy": 3.6085727214813232,
        "relative_population": 0.2681610327825654
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CSc1ncc2[nH]c(C)[nH+]c2[nH+]1",
        "std_free_energy": 15.60767650604248,
        "relative_population": 0.4402408747438646
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CSc1nc2[nH+]c(C)[nH]c2c[nH+]1",
        "std_free_energy": 16.3175106048584,
        "relative_population": 0.21647778249448765
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CSc1[nH+]cc2[nH]c(C)nc2[nH+]1",
        "std_free_energy": 15.85644817352295,
        "relative_population": 0.3432813427616478
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSc1ncc2[n-]c(C)nc2n1",
        "std_free_energy": -0.12513014674186707,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -1.03,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]