[
  {
    "molid": "mol5856",
    "smiles": "CCNCCNCCNCC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNCCNCCNCC",
        "std_free_energy": 1.724029779434204,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNCC[NH2+]CCNCC",
        "std_free_energy": -6.848291397094727,
        "relative_population": 0.3392015548231976
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNCCNCC[NH2+]CC",
        "std_free_energy": -7.515145778656006,
        "relative_population": 0.6607984451768025
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH2+]CCNCC[NH2+]CC",
        "std_free_energy": -14.72038459777832,
        "relative_population": 0.9962209314991888
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CC[NH2+]CC[NH2+]CC[NH2+]CC",
        "std_free_energy": -11.340173721313477,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.72,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.67,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]