[
  {
    "molid": "mol3157",
    "smiles": "NCCCCNCCCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCCCNCCCN",
        "std_free_energy": 2.588350296020508,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCCCCNCCC[NH3+]",
        "std_free_energy": -5.614830017089844,
        "relative_population": 0.2680446267001062
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCCC[NH2+]CCCN",
        "std_free_energy": -5.9960036277771,
        "relative_population": 0.3924178024860805
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NCCCNCCCC[NH3+]",
        "std_free_energy": -5.851261138916016,
        "relative_population": 0.3395375708138132
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CCCCNCCC[NH3+]",
        "std_free_energy": -14.469255447387695,
        "relative_population": 0.2882301418527552
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "NCCC[NH2+]CCCC[NH3+]",
        "std_free_energy": -15.33849811553955,
        "relative_population": 0.6874588222445027
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "[NH3+]CCCC[NH2+]CCC[NH3+]",
        "std_free_energy": -18.914989471435547,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.86,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.2399997711182,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.5,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.35,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.73999977111816,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.14999961853027,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.30000019073486,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.25,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]