[
  {
    "molid": "mol1386",
    "smiles": "CCN(CC)Cc1ccc2cccnc2c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(CC)Cc1ccc2cccnc2c1O",
        "std_free_energy": -2.241739273071289,
        "relative_population": 0.06307352818725848
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC[NH+](CC)Cc1ccc2cccnc2c1[O-]",
        "std_free_energy": -4.932843208312988,
        "relative_population": 0.9302050960016657
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)Cc1ccc2ccc[nH+]c2c1O",
        "std_free_energy": -6.154849052429199,
        "relative_population": 0.09052459248890836
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+](CC)Cc1ccc2cccnc2c1O",
        "std_free_energy": -8.461125373840332,
        "relative_population": 0.9085935690300615
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)Cc1ccc2ccc[nH+]c2c1O",
        "std_free_energy": 0.06738999485969543,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)Cc1ccc2cccnc2c1[O-]",
        "std_free_energy": 4.9843525886535645,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]