[
  {
    "molid": "mol29737",
    "smiles": "c1ccc(CN(c2ccccc2)C2CCNCC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(CN(c2ccccc2)C2CCNCC2)cc1",
        "std_free_energy": -0.5501707792282104,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(C[NH+](c2ccccc2)C2CCNCC2)cc1",
        "std_free_energy": -6.610596656799316,
        "relative_population": 0.0763199026594779
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(CN(c2ccccc2)C2CC[NH2+]CC2)cc1",
        "std_free_energy": -9.104028701782227,
        "relative_population": 0.9236800973405221
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(C[NH+](c2ccccc2)C2CC[NH2+]CC2)cc1",
        "std_free_energy": -3.190122127532959,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.34,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]