[
  {
    "molid": "mol2676",
    "smiles": "O=C1COc2ccc(CNC3CCN(CCn4c(=O)cnc5ccc(F)cc54)CC3)nc2N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1COc2ccc(CNC3CCN(CCn4c(=O)cnc5ccc(F)cc54)CC3)nc2N1",
        "std_free_energy": -3.874472141265869,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1COc2ccc(C[NH2+]C3CCN(CCn4c(=O)cnc5ccc(F)cc54)CC3)nc2N1",
        "std_free_energy": -8.093060493469238,
        "relative_population": 0.5024939363077345
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1COc2ccc(CNC3CC[NH+](CCn4c(=O)cnc5ccc(F)cc54)CC3)nc2N1",
        "std_free_energy": -7.796248912811279,
        "relative_population": 0.3734454683424915
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C1COc2ccc(CNC3CCN(CCn4c(=O)c[nH+]c5ccc(F)cc54)CC3)nc2N1",
        "std_free_energy": -6.3261260986328125,
        "relative_population": 0.08585408575291197
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C1COc2ccc(C[NH2+]C3CC[NH+](CCn4c(=O)cnc5ccc(F)cc54)CC3)nc2N1",
        "std_free_energy": -7.380268096923828,
        "relative_population": 0.9847644884289112
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      },
      {
        "pka_value": 5.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]