[
  {
    "molid": "mol2599",
    "smiles": "COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC",
        "std_free_energy": -4.809942245483398,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2nc([NH+]3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC",
        "std_free_energy": -4.884200096130371,
        "relative_population": 0.3425944214823049
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2[nH+]c(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC",
        "std_free_energy": -4.460172653198242,
        "relative_population": 0.22419581855171414
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)[nH+]c(N)c2cc1OC",
        "std_free_energy": -4.342854976654053,
        "relative_population": 0.1993779327985616
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc([NH3+])c2cc1OC",
        "std_free_energy": -4.502254962921143,
        "relative_population": 0.23383182716741926
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]