[
  {
    "molid": "mol5891",
    "smiles": "CCCNCCNCCNC(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCNCCNCCNC(C)C",
        "std_free_energy": 1.5418455600738525,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC[NH2+]CCNCCNC(C)C",
        "std_free_energy": -7.608105659484863,
        "relative_population": 0.3140169774560804
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCNCC[NH2+]CCNC(C)C",
        "std_free_energy": -7.359935283660889,
        "relative_population": 0.2450045243120715
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCNCCNCC[NH2+]C(C)C",
        "std_free_energy": -7.947654724121094,
        "relative_population": 0.4409784982318481
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CCC[NH2+]CCNCC[NH2+]C(C)C",
        "std_free_energy": -14.876245498657227,
        "relative_population": 0.9896740331250631
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CCC[NH2+]CC[NH2+]CC[NH2+]C(C)C",
        "std_free_energy": -11.135595321655273,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.01,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.92,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]