[
  {
    "molid": "mol19362",
    "smiles": "COc1ccnc(NCC2CCN(c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)CC2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccnc([NH2+]CC2CCN(c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)[O-])cc3)CC2)c1",
        "std_free_energy": -8.903363227844238,
        "relative_population": 0.32858503296972685
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccnc(NCC2CC[NH+](c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)[O-])cc3)CC2)c1",
        "std_free_energy": -8.428638458251953,
        "relative_population": 0.20439837068778
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1cc[nH+]c(NCC2CCN(c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)[O-])cc3)CC2)c1",
        "std_free_energy": -9.253049850463867,
        "relative_population": 0.4661382571638301
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccnc(NCC2CCN(c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)[O-])cc3)CC2)c1",
        "std_free_energy": -7.293704032897949,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]