[
  {
    "molid": "mol3016",
    "smiles": "O=NC(=O)CCc1ccc(CN2CCC(c3c[nH]c4ccccc34)CC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=NC(=O)CCc1ccc(CN2CCC(c3c[nH]c4ccccc34)CC2)cc1",
        "std_free_energy": -4.082639694213867,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=NC(=O)CCc1ccc(C[NH+]2CCC(c3c[nH]c4ccccc34)CC2)cc1",
        "std_free_energy": -8.700456619262695,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]