[
  {
    "molid": "mol11809",
    "smiles": "O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-]",
        "std_free_energy": -1.2228537797927856,
        "relative_population": 0.17257557512602012
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])CN(CCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O",
        "std_free_energy": -1.8507673740386963,
        "relative_population": 0.3233543728701776
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O",
        "std_free_energy": -1.6888679265975952,
        "relative_population": 0.275021535085871
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CCSCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O",
        "std_free_energy": -1.4353559017181396,
        "relative_population": 0.21343607623984281
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C([O-])C[NH+](CCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O",
        "std_free_energy": 1.7736477851867676,
        "relative_population": 0.992151184144117
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C(O)C[NH+](CCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O",
        "std_free_energy": 11.611882209777832,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])C[NH+](CCSCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -15.130176544189453,
        "relative_population": 0.9914881376058918
      },
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=C([O-])CN(CCSCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -5.05062198638916,
        "relative_population": 1.0
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "O=C([O-])CN(CCSCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]",
        "std_free_energy": -14.111897468566895,
        "relative_population": 0.9992781996038912
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O",
        "std_free_energy": -4.499838829040527,
        "relative_population": 0.1529473714193097
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CCSCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]",
        "std_free_energy": -5.190349102020264,
        "relative_population": 0.3050891892244679
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])CN(CCSCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O",
        "std_free_energy": -4.175146102905273,
        "relative_population": 0.11054262115849803
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C([O-])CN(CCSCC[NH+](CC(=O)O)CC(=O)O)CC(=O)[O-]",
        "std_free_energy": -3.637812614440918,
        "relative_population": 0.0645905212384292
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CCSCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-]",
        "std_free_energy": -5.3746442794799805,
        "relative_population": 0.3668302969592951
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.79999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.42,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.29,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.47,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.29,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.38,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]