[
  {
    "molid": "mol16107",
    "smiles": "CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C2COC2)C3)cc1",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CC[NH+](C2COC2)C3)cc1",
        "std_free_energy": -6.761875152587891,
        "relative_population": 0.6013558218077848
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCNC(=O)Nc1ccc(-c2nc3c(c([NH+]4CCOC[C@@H]4C)n2)CCN(C2COC2)C3)cc1",
        "std_free_energy": -6.21242618560791,
        "relative_population": 0.3471433621252417
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)[nH+]2)CC[NH+](C2COC2)C3)cc1",
        "std_free_energy": 1.4642293453216553,
        "relative_population": 0.17596603469637861
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c([nH+]2)C[NH+](C2COC2)CC3)cc1",
        "std_free_energy": 1.263742208480835,
        "relative_population": 0.2150301237063792
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CCNC(=O)Nc1ccc(-c2nc3c(c([NH+]4CCOC[C@@H]4C)n2)CC[NH+](C2COC2)C3)cc1",
        "std_free_energy": 0.2395138442516327,
        "relative_population": 0.5988472114082012
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]