[
  {
    "molid": "mol7660",
    "smiles": "Nc1nc(CCc2n[nH]c(N)n2)n[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(CCc2n[nH]c(N)n2)n[nH]1",
        "std_free_energy": -6.581674575805664,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(CCc2n[nH]c(N)[nH+]2)n[nH]1",
        "std_free_energy": -0.6265695691108704,
        "relative_population": 0.3510921888227044
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(CCc2nc(N)[nH][nH+]2)n[nH]1",
        "std_free_energy": 0.007704533636569977,
        "relative_population": 0.1861913172511548
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(CCc2n[nH]c([NH3+])n2)n[nH]1",
        "std_free_energy": -0.9026352763175964,
        "relative_population": 0.46271649392614084
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Nc1[nH]nc(CCc2n[nH]c([NH3+])n2)[nH+]1",
        "std_free_energy": 9.15941333770752,
        "relative_population": 0.293242731027768
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "Nc1nc(CCc2n[nH]c([NH3+])[nH+]2)n[nH]1",
        "std_free_energy": 10.28778076171875,
        "relative_population": 0.09488192991076654
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "[NH3+]c1nc(CCc2n[nH]c([NH3+])n2)n[nH]1",
        "std_free_energy": 8.96703815460205,
        "relative_population": 0.35544690416030233
      },
      {
        "id": "2_8",
        "charge": 2,
        "smiles": "Nc1[nH]nc(CCc2n[nH]c(N)[nH+]2)[nH+]1",
        "std_free_energy": 9.685464859008789,
        "relative_population": 0.17328699979448436
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]