[
  {
    "molid": "mol24424",
    "smiles": "CN(C)CCNc1ccc2c3c(cccc13)C(=O)N(CCCNCCCN1C(=O)c3cccc4c(NCCN(C)C)ccc(c34)C1=O)C2=O",
    "microspecies": [
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CN(C)CC[NH2+]c1ccc2c3c(cccc13)C(=O)N(CCCNCCCN1C(=O)c3cccc4c(NCC[NH+](C)C)ccc(c34)C1=O)C2=O",
        "std_free_energy": -7.142488479614258,
        "relative_population": 0.05060354145608596
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CN(C)CCNc1ccc2c3c(cccc13)C(=O)N(CCC[NH2+]CCCN1C(=O)c3cccc4c(NCC[NH+](C)C)ccc(c34)C1=O)C2=O",
        "std_free_energy": -9.546408653259277,
        "relative_population": 0.5600027736929294
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "C[NH+](C)CCNc1ccc2c3c(cccc13)C(=O)N(CCCNCCCN1C(=O)c3cccc4c(NCC[NH+](C)C)ccc(c34)C1=O)C2=O",
        "std_free_energy": -8.997562408447266,
        "relative_population": 0.3234664800155448
      },
      {
        "id": "3_6",
        "charge": 3,
        "smiles": "C[NH+](C)CCNc1ccc2c3c(cccc13)C(=O)N(CCC[NH2+]CCCN1C(=O)c3cccc4c(NCC[NH+](C)C)ccc(c34)C1=O)C2=O",
        "std_free_energy": -11.385903358459473,
        "relative_population": 0.9852314793222023
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.85,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]