[
  {
    "molid": "mol30341",
    "smiles": "COc1cc(NC(C)CCCN2C(=O)CNC23CCCC3)c2ncccc2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(N[C@@H](C)CCCN2C(=O)CNC23CCCC3)c2[nH+]cccc2c1",
        "std_free_energy": -1.7829078435897827,
        "relative_population": 0.055193315178892456
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(N[C@@H](C)CCCN2C(=O)C[NH2+]C23CCCC3)c2ncccc2c1",
        "std_free_energy": -4.551416873931885,
        "relative_population": 0.8794976343966062
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc([NH2+][C@@H](C)CCCN2C(=O)CNC23CCCC3)c2ncccc2c1",
        "std_free_energy": -1.8388056755065918,
        "relative_population": 0.05836635880730557
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc(N[C@@H](C)CCCN2C(=O)C[NH2+]C23CCCC3)c2[nH+]cccc2c1",
        "std_free_energy": 5.0350189208984375,
        "relative_population": 0.20124444159246566
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1cc(N[C@@H](C)CCCN2C(=[OH+])C[NH2+]C23CCCC3)c2ncccc2c1",
        "std_free_energy": 4.393516540527344,
        "relative_population": 0.3822300593261616
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "COc1cc([NH2+][C@@H](C)CCCN2C(=O)C[NH2+]C23CCCC3)c2ncccc2c1",
        "std_free_energy": 4.318510055541992,
        "relative_population": 0.4120023947601935
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.61,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]