[
  {
    "molid": "mol2678",
    "smiles": "O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ccc(F)cc54)CC3)nc2N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ccc(F)cc54)CC3)nc2N1",
        "std_free_energy": -3.831134080886841,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1COc2ccc(CNC3CC[NH+](CCn4c(=O)ccc5ccc(F)cc54)CC3)nc2N1",
        "std_free_energy": -7.968212127685547,
        "relative_population": 0.5061937659441372
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1COc2ccc(C[NH2+]C3CCN(CCn4c(=O)ccc5ccc(F)cc54)CC3)nc2N1",
        "std_free_energy": -7.835203170776367,
        "relative_population": 0.44315100264611
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ccc(F)cc54)CC3)[nH+]c2N1",
        "std_free_energy": -5.666335105895996,
        "relative_population": 0.050655231409752824
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "O=C1COc2ccc(C[NH2+]C3CC[NH+](CCn4c(=O)ccc5ccc(F)cc54)CC3)nc2N1",
        "std_free_energy": -7.375043869018555,
        "relative_population": 0.9855913014701249
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      },
      {
        "pka_value": 5.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]