[
  {
    "molid": "mol5854",
    "smiles": "CC(C)NCCNCCNC(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)NCCNCCNC(C)C",
        "std_free_energy": 1.5276800394058228,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)NCC[NH2+]CCNC(C)C",
        "std_free_energy": -7.56148624420166,
        "relative_population": 0.4766166439386991
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)NCCNCC[NH2+]C(C)C",
        "std_free_energy": -7.655087947845459,
        "relative_population": 0.5233833560613009
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)[NH2+]CCNCC[NH2+]C(C)C",
        "std_free_energy": -15.105457305908203,
        "relative_population": 0.9961450026575316
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CC(C)[NH2+]CC[NH2+]CC[NH2+]C(C)C",
        "std_free_energy": -11.865154266357422,
        "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"
      }
    ]
  }
]