[
  {
    "molid": "mol7832",
    "smiles": "NNc1nncc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNc1nncc2ccccc12",
        "std_free_energy": -4.615675449371338,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]Nc1nncc2ccccc12",
        "std_free_energy": -4.09012508392334,
        "relative_population": 0.057604255820907786
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NNc1n[nH+]cc2ccccc12",
        "std_free_energy": -5.500457763671875,
        "relative_population": 0.2360229699298615
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N[NH2+]c1nncc2ccccc12",
        "std_free_energy": -5.110829830169678,
        "relative_population": 0.1598604419816253
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NNc1[nH+]ncc2ccccc12",
        "std_free_energy": -6.340085506439209,
        "relative_population": 0.5465123322676054
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "NNc1[nH+][nH+]cc2ccccc12",
        "std_free_energy": 3.434561014175415,
        "relative_population": 0.6498844301600297
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+][NH2+]c1nncc2ccccc12",
        "std_free_energy": 4.50091552734375,
        "relative_population": 0.22373001487229846
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "[NH3+]Nc1[nH+]ncc2ccccc12",
        "std_free_energy": 5.183279037475586,
        "relative_population": 0.11307785050556
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.90000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]