[
  {
    "molid": "mol7277",
    "smiles": "Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1",
        "std_free_energy": -5.455664157867432,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])nc(N)c1-c1ccc(Cl)c(Cl)c1",
        "std_free_energy": -5.218222618103027,
        "relative_population": 0.2634664904420617
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(N)nc([NH3+])c1-c1ccc(Cl)c(Cl)c1",
        "std_free_energy": -4.840746879577637,
        "relative_population": 0.18062994765826998
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(Cl)c1",
        "std_free_energy": -5.72995662689209,
        "relative_population": 0.4395098803173805
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc(N)[nH+]c(N)c1-c1ccc(Cl)c(Cl)c1",
        "std_free_energy": -4.401274681091309,
        "relative_population": 0.11639368158228798
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.15000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]