[
  {
    "molid": "mol5851",
    "smiles": "CC1CCCCC1NCCNCCNC1CCCCC1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1CCCC[C@H]1NCCNCCN[C@H]1CCCC[C@@H]1C",
        "std_free_energy": -0.02829856425523758,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]1CCCC[C@H]1[NH2+]CCNCCN[C@H]1CCCC[C@@H]1C",
        "std_free_energy": -7.814566612243652,
        "relative_population": 0.4580619926828492
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H]1CCCC[C@H]1NCC[NH2+]CCN[C@H]1CCCC[C@@H]1C",
        "std_free_energy": -7.98271369934082,
        "relative_population": 0.5419380073171508
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@@H]1CCCC[C@H]1[NH2+]CCNCC[NH2+][C@H]1CCCC[C@@H]1C",
        "std_free_energy": -13.37588882446289,
        "relative_population": 0.9933128083900506
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[C@@H]1CCCC[C@H]1[NH2+]CC[NH2+]CC[NH2+][C@H]1CCCC[C@@H]1C",
        "std_free_energy": -8.930091857910156,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.5,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]