[
  {
    "molid": "mol25491",
    "smiles": "Cc1nnnn1-c1cccc(Cl)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]nnn1-c1cccc(Cl)c1",
        "std_free_energy": 14.134687423706055,
        "relative_population": 0.33664227715554534
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nn[nH+]n1-c1cccc(Cl)c1",
        "std_free_energy": 14.203234672546387,
        "relative_population": 0.3143395042742787
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1n[nH+]nn1-c1cccc(Cl)c1",
        "std_free_energy": 14.098584175109863,
        "relative_population": 0.34901821857017595
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1[nH+][nH+]nn1-c1cccc(Cl)c1",
        "std_free_energy": 21.28306770324707,
        "relative_population": 0.3210645906451726
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1[nH+]n[nH+]n1-c1cccc(Cl)c1",
        "std_free_energy": 21.197622299194336,
        "relative_population": 0.34970422434386894
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1n[nH+][nH+]n1-c1cccc(Cl)c1",
        "std_free_energy": 21.257949829101562,
        "relative_population": 0.3292311850109584
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -2.49,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]