[
  {
    "molid": "mol20675",
    "smiles": "NC1=NC2(CCc3ccc(NC(=O)c4ccc(Cl)cn4)cc32)CO1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=N[C@@]2(CCc3ccc(NC(=O)c4ccc(Cl)cn4)cc32)CO1",
        "std_free_energy": -5.286468982696533,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=[NH+][C@@]2(CCc3ccc(NC(=O)c4ccc(Cl)cn4)cc32)CO1",
        "std_free_energy": -6.891571998596191,
        "relative_population": 0.8985234340249739
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=N[C@@]2(CCc3ccc(NC(=O)c4ccc(Cl)c[nH+]4)cc32)CO1",
        "std_free_energy": -4.710647106170654,
        "relative_population": 0.10147656597502601
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]