[
  {
    "molid": "mol24423",
    "smiles": "O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCCNCCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCCNCCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O",
        "std_free_energy": -1.2074834108352661,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCC[NH2+]CCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O",
        "std_free_energy": -8.759584426879883,
        "relative_population": 0.8402626247766906
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCCNCCCN1C(=O)c2cccc3c([NH+]4CCCCC4)ccc(c23)C1=O",
        "std_free_energy": -7.099400997161865,
        "relative_population": 0.15973737522330947
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]