[
  {
    "molid": "mol2830",
    "smiles": "CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OC1CC(C)(C)NC(C)(C)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OC1CC(C)(C)NC(C)(C)C1",
        "std_free_energy": -3.392669200897217,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OC1CC(C)(C)[NH2+]C(C)(C)C1",
        "std_free_energy": -8.770421028137207,
        "relative_population": 0.9378228129518488
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNC(=O)c1c([NH2+]CC2CCC3(CCC3)CC2)nc(C#N)nc1OC1CC(C)(C)NC(C)(C)C1",
        "std_free_energy": -5.852909564971924,
        "relative_population": 0.050706269880102496
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]