[
  {
    "molid": "mol19949",
    "smiles": "Nc1nc(C2CCCC2)cc(N2CCNCC2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(C2CCCC2)cc(N2CCNCC2)n1",
        "std_free_energy": -3.4063777923583984,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(C2CCCC2)cc(N2CC[NH2+]CC2)n1",
        "std_free_energy": -8.350238800048828,
        "relative_population": 0.553876517020941
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(C2CCCC2)cc([NH+]2CCNCC2)n1",
        "std_free_energy": -6.849770545959473,
        "relative_population": 0.12352869958192282
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]c1nc(C2CCCC2)cc(N2CCNCC2)n1",
        "std_free_energy": -6.9251227378845215,
        "relative_population": 0.13319652994121084
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc(N2CCNCC2)cc(C2CCCC2)[nH+]1",
        "std_free_energy": -6.990318775177002,
        "relative_population": 0.14216974678399738
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]