[
  {
    "molid": "mol17470",
    "smiles": "COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC",
        "std_free_energy": -4.94818639755249,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)[nH+]c(N)c2cc1OC",
        "std_free_energy": -4.4015092849731445,
        "relative_population": 0.22464716746684105
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2nc([NH+]3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC",
        "std_free_energy": -4.763179302215576,
        "relative_population": 0.32253157680920785
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc([NH3+])c2cc1OC",
        "std_free_energy": -4.210257053375244,
        "relative_population": 0.18554154053832422
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc2[nH+]c(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC",
        "std_free_energy": -4.5752739906311035,
        "relative_population": 0.2672797151856269
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]