[
  {
    "molid": "mol2773",
    "smiles": "CC#CCn1c(N2CCNCC2)c(C#N)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC#CCn1c(N2CCNCC2)c(C#N)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21",
        "std_free_energy": -4.725503921508789,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC#CCn1c(N2CC[NH2+]CC2)c(C#N)c2ncn(CC(=O)c3cccc(OC)c3)c(=O)c21",
        "std_free_energy": -7.446325302124023,
        "relative_population": 0.9255727418406211
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]