[
  {
    "molid": "mol15296",
    "smiles": "CC1=NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21",
        "std_free_energy": -5.439034461975098,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=[NH+]CCc2c1[nH]c1ccc([N+](=O)[O-])cc21",
        "std_free_energy": -5.164756774902344,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=NCCc2c1[n-]c1ccc([N+](=O)[O-])cc21",
        "std_free_energy": 8.335515975952148,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.3699999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.36999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]