[
  {
    "molid": "mol7087",
    "smiles": "CNc1nc(S)nc(C)c1N",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CNc1nc(S)nc(C)c1N",
        "std_free_energy": -7.377586841583252,
        "relative_population": 0.9998963821458013
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(S)nc(C)c1N",
        "std_free_energy": 1.576521873474121,
        "relative_population": 0.27252558557893325
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1[nH+]c(S)nc(C)c1N",
        "std_free_energy": 1.7726444005966187,
        "relative_population": 0.22399191884198955
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1nc(S)nc(C)c1[NH3+]",
        "std_free_energy": 1.43637216091156,
        "relative_population": 0.3135259758734604
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CNc1nc(S)[nH+]c(C)c1N",
        "std_free_energy": 1.9376614093780518,
        "relative_population": 0.18991810744964285
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNc1nc([S-])nc(C)c1N",
        "std_free_energy": 1.5314300060272217,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]