[
  {
    "molid": "mol4737",
    "smiles": "Cc1nc(N)nc2nccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)nc2nccnc12",
        "std_free_energy": -7.892226219177246,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(N)nc2[nH+]ccnc12",
        "std_free_energy": -2.282499313354492,
        "relative_population": 0.21642566606791575
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]c(N)nc2nccnc12",
        "std_free_energy": -2.3233721256256104,
        "relative_population": 0.22545485897182566
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc(N)[nH+]c2nccnc12",
        "std_free_energy": -1.867588758468628,
        "relative_population": 0.1429273686661308
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc(N)nc2ncc[nH+]c12",
        "std_free_energy": -1.6352322101593018,
        "relative_population": 0.11329330116108909
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])nc2nccnc12",
        "std_free_energy": -2.6153440475463867,
        "relative_population": 0.30189880513303874
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]