[
  {
    "molid": "mol17947",
    "smiles": "CCN(CC)CCNc1nc2c(O)c3ccccc3nc2s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH+](CC)CCNc1nc2c([O-])c3ccccc3nc2s1",
        "std_free_energy": -5.758975505828857,
        "relative_population": 0.8860332219332222
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCN(CC)CCNc1nc2c(O)c3ccccc3nc2s1",
        "std_free_energy": -3.7076425552368164,
        "relative_population": 0.1139114618092182
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCNc1nc2c(O)c3ccccc3nc2s1",
        "std_free_energy": -9.312941551208496,
        "relative_population": 0.874034467235618
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "CCN(CC)CC[NH2+]c1nc2c(O)c3ccccc3nc2s1",
        "std_free_energy": -6.963883399963379,
        "relative_population": 0.08343448055452415
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCNc1[nH+]c2c(O)c3ccccc3nc2s1",
        "std_free_energy": 6.28975772857666,
        "relative_population": 0.07967237372185
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CC[NH+](CC)CC[NH2+]c1nc2c(O)c3ccccc3nc2s1",
        "std_free_energy": 3.9391086101531982,
        "relative_population": 0.8359526860064328
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)CCNc1nc2c([O-])c3ccccc3nc2s1",
        "std_free_energy": 3.3623571395874023,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]