[
  {
    "molid": "mol4150",
    "smiles": "CSc1ncc(N)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1ncc(N)c(N)n1",
        "std_free_energy": -6.034204006195068,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1ncc(N)c(N)[nH+]1",
        "std_free_energy": -0.11621084809303284,
        "relative_population": 0.28671822733431024
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1ncc(N)c([NH3+])n1",
        "std_free_energy": 0.5365764498710632,
        "relative_population": 0.1492634177248801
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1nc(N)c(N)c[nH+]1",
        "std_free_energy": 0.10059139132499695,
        "relative_population": 0.2308337392284295
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CSc1ncc([NH3+])c(N)n1",
        "std_free_energy": -0.26640763878822327,
        "relative_population": 0.33318461571238006
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]