[
  {
    "molid": "mol3119",
    "smiles": "CN(C)CCN(C)CCN(C)CCN(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCN(C)CCN(C)CCN(C)C",
        "std_free_energy": -0.6653541922569275,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCN(C)CCN(C)CC[NH+](C)C",
        "std_free_energy": -7.519741535186768,
        "relative_population": 0.45061564807918747
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCN(C)CC[NH+](C)CCN(C)C",
        "std_free_energy": -7.717925071716309,
        "relative_population": 0.5493843519208125
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CN(CCN(C)CC[NH+](C)C)CC[NH+](C)C",
        "std_free_energy": -14.918317794799805,
        "relative_population": 0.5967749777762208
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CN(C)CC[NH+](C)CCN(C)CC[NH+](C)C",
        "std_free_energy": -14.523527145385742,
        "relative_population": 0.4021195656063367
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CN(CC[NH+](C)C)CC[NH+](C)CC[NH+](C)C",
        "std_free_energy": -14.16290283203125,
        "relative_population": 0.9990782190824488
      },
      {
        "id": "4_1",
        "charge": 4,
        "smiles": "C[NH+](C)CC[NH+](C)CC[NH+](C)CC[NH+](C)C",
        "std_free_energy": -5.268802642822266,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.19999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.19999980926514,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.8,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.1,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.80000019073486,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]