[
  {
    "molid": "mol1261",
    "smiles": "CN(C)CCN(Cc1ccccc1)c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCN(Cc1ccccc1)c1ccccn1",
        "std_free_energy": -3.782792806625366,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCN(Cc1ccccc1)c1ccccn1",
        "std_free_energy": -8.77989387512207,
        "relative_population": 0.8357580626881607
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CC[NH+](Cc1ccccc1)c1ccccn1",
        "std_free_energy": -6.640924453735352,
        "relative_population": 0.098432373714787
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCN(Cc1ccccc1)c1cccc[nH+]1",
        "std_free_energy": -6.2383198738098145,
        "relative_population": 0.0658095635970524
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CC[NH+](Cc1ccccc1)c1ccccn1",
        "std_free_energy": -2.2129502296447754,
        "relative_population": 0.274937439173472
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCN(Cc1ccccc1)c1cccc[nH+]1",
        "std_free_energy": -3.176886558532715,
        "relative_population": 0.7208852039306951
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.94999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.96000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.92,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.92000007629395,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]