[
  {
    "molid": "SAMPL8-18",
    "smiles": "COc1ccc(Nc2nc(Cl)nc3ccccc23)cc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(Nc2nc(Cl)nc3ccccc23)cc1OC",
        "std_free_energy": -7.401826858520508,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(Nc2[nH+]c(Cl)nc3ccccc23)cc1OC",
        "std_free_energy": 4.067758560180664,
        "relative_population": 0.3769037590595725
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc([NH2+]c2nc(Cl)nc3ccccc23)cc1OC",
        "std_free_energy": 5.378950119018555,
        "relative_population": 0.10157508868897977
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(Nc2nc(Cl)[nH+]c3ccccc23)cc1OC",
        "std_free_energy": 3.7429986000061035,
        "relative_population": 0.5215211522514476
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "SAMPL8"
      }
    ]
  }
]