[
  {
    "molid": "mol2820",
    "smiles": "CCc1ccc(-c2cnc(C)nc2NC2CCCC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1ccc(-c2cnc(C)nc2NC2CCCC2)cc1",
        "std_free_energy": -5.001857757568359,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1ccc(-c2cnc(C)nc2[NH2+]C2CCCC2)cc1",
        "std_free_energy": -3.5832555294036865,
        "relative_population": 0.36253848624258056
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1ccc(-c2cnc(C)[nH+]c2NC2CCCC2)cc1",
        "std_free_energy": -3.2406651973724365,
        "relative_population": 0.25737658034527466
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCc1ccc(-c2c[nH+]c(C)nc2NC2CCCC2)cc1",
        "std_free_energy": -3.6305196285247803,
        "relative_population": 0.3800849334121449
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]