[
  {
    "molid": "mol17328",
    "smiles": "CO[C@H]1/C=C\\C=C(\\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCC(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CO[C@H]1/C=C\\C=C(\\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCC(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O",
        "std_free_energy": -4.449916839599609,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CO[C@H]1/C=C\\C=C(\\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H]([NH2+]CC(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O",
        "std_free_energy": -6.34990119934082,
        "relative_population": 0.16457452559178415
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CO[C@H]1/C=C\\C=C(\\C)C(=O)NC2=CC(=O)C([NH2+]CCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCC(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O",
        "std_free_energy": -6.099264144897461,
        "relative_population": 0.12808914364911417
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CO[C@H]1/C=C\\C=C(\\C)C(=O)NC2=CC(=O)C(NCC[NH+](C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](NCC(F)F)[C@@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O",
        "std_free_energy": -7.808043956756592,
        "relative_population": 0.7073363307591017
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]