[
  {
    "molid": "mol15804",
    "smiles": "C1CCc2nnc3c(c2CC1)CCCC3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1CCc2nnc3c(c2CC1)CCCC3",
        "std_free_energy": -4.3274359703063965,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1CCc2[nH+]nc3c(c2CC1)CCCC3",
        "std_free_energy": -2.2690272331237793,
        "relative_population": 0.45365135715546806
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C1CCc2n[nH+]c3c(c2CC1)CCCC3",
        "std_free_energy": -2.454955577850342,
        "relative_population": 0.5463486428445319
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.0300002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.03000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]