[
  {
    "molid": "mol30344",
    "smiles": "COc1cc(NC(C)CCCN2C(=O)[C@H](C(C)C)NC2(C)C)c2ncccc2c1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(N[C@H](C)CCCN2C(=O)[C@H](C(C)C)[NH2+]C2(C)C)c2ncccc2c1",
        "std_free_energy": -6.5543212890625,
        "relative_population": 0.9856132781028079
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc([NH2+][C@H](C)CCCN2C(=O)[C@H](C(C)C)[NH2+]C2(C)C)c2ncccc2c1",
        "std_free_energy": 3.6367619037628174,
        "relative_population": 0.5092800592365796
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "COc1cc(N[C@H](C)CCCN2C(=O)[C@H](C(C)C)[NH2+]C2(C)C)c2[nH+]cccc2c1",
        "std_free_energy": 3.8966708183288574,
        "relative_population": 0.3927169664587625
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "COc1cc(N[C@H](C)CCCN2C(=[OH+])[C@H](C(C)C)[NH2+]C2(C)C)c2ncccc2c1",
        "std_free_energy": 5.320197105407715,
        "relative_population": 0.09459105146621856
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]