[
  {
    "molid": "mol7412",
    "smiles": "CSc1ccnc(N(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1ccnc(N(C)C)n1",
        "std_free_energy": -6.702414035797119,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1ccnc([NH+](C)C)n1",
        "std_free_energy": -1.113823652267456,
        "relative_population": 0.4488288557365482
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1cc[nH+]c(N(C)C)n1",
        "std_free_energy": -0.719450056552887,
        "relative_population": 0.302556504493101
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1ccnc(N(C)C)[nH+]1",
        "std_free_energy": -0.5230860710144043,
        "relative_population": 0.24861463977035095
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]