[
  {
    "molid": "mol30349",
    "smiles": "COc1cc(NC(C)CCCN2C(=O)[C@H](Cc3ccccc3)NC23CCCC3)c2ncccc2c1",
    "microspecies": [
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc(N[C@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C23CCCC3)c2ncccc2c1",
        "std_free_energy": -4.704187393188477,
        "relative_population": 0.9179864129414527
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc(N[C@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C23CCCC3)c2[nH+]cccc2c1",
        "std_free_energy": 6.507742404937744,
        "relative_population": 0.15961790509385196
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1cc(N[C@H](C)CCCN2C(=[OH+])[C@H](Cc3ccccc3)[NH2+]C23CCCC3)c2ncccc2c1",
        "std_free_energy": 5.946219444274902,
        "relative_population": 0.2798645753463237
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "COc1cc([NH2+][C@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)[NH2+]C23CCCC3)c2ncccc2c1",
        "std_free_energy": 5.2951531410217285,
        "relative_population": 0.5366639622135327
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.98,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]