[
  {
    "molid": "mol17417",
    "smiles": "O=c1[nH]c2c(O)ccc(CCNCCCSCCOCCc3ccccc3)c2s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1[nH]c2c(O)ccc(CCNCCCSCCOCCc3ccccc3)c2s1",
        "std_free_energy": -2.6431477069854736,
        "relative_population": 0.2662139935649051
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=c1[nH]c2c([O-])ccc(CC[NH2+]CCCSCCOCCc3ccccc3)c2s1",
        "std_free_energy": -3.65706467628479,
        "relative_population": 0.7337860064350948
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1[nH]c2c(O)ccc(CC[NH2+]CCCSCCOCCc3ccccc3)c2s1",
        "std_free_energy": -8.21702766418457,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1[n-]c2c(O)ccc(CCNCCCSCCOCCc3ccccc3)c2s1",
        "std_free_energy": 4.710001468658447,
        "relative_population": 0.20343335302256693
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1[nH]c2c([O-])ccc(CCNCCCSCCOCCc3ccccc3)c2s1",
        "std_free_energy": 3.34502911567688,
        "relative_population": 0.7965666469774331
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=c1[n-]c2c([O-])ccc(CCNCCCSCCOCCc3ccccc3)c2s1",
        "std_free_energy": 14.201598167419434,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.19,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]