[
  {
    "molid": "mol8134",
    "smiles": "COc1cc(C(=O)N2CCNc3nc(N)nc(N)c32)cc(OC)c1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(C(=O)N2CCNc3nc(N)nc(N)c32)cc(OC)c1OC",
        "std_free_energy": -6.833648204803467,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(C(=O)N2CCNc3nc(N)[nH+]c(N)c32)cc(OC)c1OC",
        "std_free_energy": -1.3155053853988647,
        "relative_population": 0.1739836195851954
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(C(=O)N2CCNc3nc([NH3+])nc(N)c32)cc(OC)c1OC",
        "std_free_energy": -1.5339444875717163,
        "relative_population": 0.21645880596099898
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(C(=O)N2CC[NH2+]c3nc(N)nc(N)c32)cc(OC)c1OC",
        "std_free_energy": -1.6273062229156494,
        "relative_population": 0.2376412044807571
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc(C(=O)N2CCNc3[nH+]c(N)nc(N)c32)cc(OC)c1OC",
        "std_free_energy": -1.330291509628296,
        "relative_population": 0.17657527605801712
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1cc(C(=O)N2CCNc3nc(N)nc([NH3+])c32)cc(OC)c1OC",
        "std_free_energy": -1.4312914609909058,
        "relative_population": 0.19534109391503138
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]