[
  {
    "molid": "mol2667",
    "smiles": "COc1ccc2nccc(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2nccc(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3)c2n1",
        "std_free_energy": -2.2050817012786865,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2nccc(CC[C@H]3CC[C@H]([NH2+]C/C=C/c4cc(F)ccc4F)CN3)c2n1",
        "std_free_energy": -8.229032516479492,
        "relative_population": 0.4483020074469206
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc2nccc(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)C[NH2+]3)c2n1",
        "std_free_energy": -8.358566284179688,
        "relative_population": 0.5103010760663266
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1ccc2nccc(CC[C@H]3CC[C@H]([NH2+]C/C=C/c4cc(F)ccc4F)C[NH2+]3)c2n1",
        "std_free_energy": -6.937772750854492,
        "relative_population": 0.9661362835916194
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      },
      {
        "pka_value": 5.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]