[
  {
    "molid": "mol17491",
    "smiles": "COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(N)c2cc1OC",
        "std_free_energy": -4.813482284545898,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)[nH+]c(N)c2cc1OC",
        "std_free_energy": -4.589372158050537,
        "relative_population": 0.18308642970324587
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc([NH3+])c2cc1OC",
        "std_free_energy": -5.047335147857666,
        "relative_population": 0.28943227291376145
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2nc([NH+]3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(N)c2cc1OC",
        "std_free_energy": -5.062399864196777,
        "relative_population": 0.2938254962513491
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc2[nH+]c(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(N)c2cc1OC",
        "std_free_energy": -4.833262920379639,
        "relative_population": 0.23365580113164366
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]