[
  {
    "molid": "mol15342",
    "smiles": "OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[nH]1",
        "std_free_energy": -4.471942901611328,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCCc1cnc(P(c2ncc(CCO)[nH]2)c2[nH]c(CCO)c[nH+]2)[nH]1",
        "std_free_energy": -7.556626796722412,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "OCCc1cnc(P(c2ncc(CCO)[nH]2)c2ncc(CCO)[nH]2)[n-]1",
        "std_free_energy": 10.160371780395508,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.84,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.7633333,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]