[
  {
    "molid": "mol30347",
    "smiles": "COc1cc(NC(C)CCCN2C(=O)[C@H](Cc3ccccc3)NC2(C)C)c2ncccc2c1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(N[C@@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C2(C)C)c2ncccc2c1",
        "std_free_energy": -5.44714879989624,
        "relative_population": 0.9663919279350134
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc([NH2+][C@@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C2(C)C)c2ncccc2c1",
        "std_free_energy": 5.267771244049072,
        "relative_population": 0.4209075033375029
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1cc(N[C@@H](C)CCCN2C(=[OH+])[C@H](Cc3ccccc3)[NH2+]C2(C)C)c2ncccc2c1",
        "std_free_energy": 5.751417636871338,
        "relative_population": 0.25950259684979554
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "COc1cc(N[C@@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C2(C)C)c2[nH+]cccc2c1",
        "std_free_energy": 5.572105407714844,
        "relative_population": 0.3104674108438969
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.95,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]