[
  {
    "molid": "mol3142",
    "smiles": "CN(C)CCN(C)CCN(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCN(C)CCN(C)C",
        "std_free_energy": -1.3427882194519043,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CC[NH+](C)CCN(C)C",
        "std_free_energy": -7.910717964172363,
        "relative_population": 0.43803758603694054
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCN(C)CC[NH+](C)C",
        "std_free_energy": -8.1598482131958,
        "relative_population": 0.5619624139630593
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CN(CC[NH+](C)C)CC[NH+](C)C",
        "std_free_energy": -14.073452949523926,
        "relative_population": 0.9990689709826235
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[NH+](C)CC[NH+](C)CC[NH+](C)C",
        "std_free_energy": -4.954337120056152,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.5500002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.39999961853027,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.12,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.63,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.39999961853027,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.4,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.73,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.57,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.40000009536743,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]