[
  {
    "molid": "mol5850",
    "smiles": "CC(C)(C)NCCNCCNC(C)(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)NCCNCCNC(C)(C)C",
        "std_free_energy": 1.6327162981033325,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)NCCNCC[NH2+]C(C)(C)C",
        "std_free_energy": -8.004454612731934,
        "relative_population": 0.6561756182087353
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)NCC[NH2+]CCNC(C)(C)C",
        "std_free_energy": -7.358157157897949,
        "relative_population": 0.34382438179126473
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC(C)(C)[NH2+]CCNCC[NH2+]C(C)(C)C",
        "std_free_energy": -14.653462409973145,
        "relative_population": 0.9953332274974043
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CC(C)(C)[NH2+]CC[NH2+]CC[NH2+]C(C)(C)C",
        "std_free_energy": -10.469483375549316,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.16,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.57,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]