[
  {
    "molid": "mol18542",
    "smiles": "CC(C)CCN1C[C@@H](C)N(C(=O)Nc2cccnc2)[C@@H](C)c2ccncc21",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)CCN1C[C@@H](C)N(C(=O)Nc2ccc[nH+]c2)[C@@H](C)c2ccncc21",
        "std_free_energy": -3.260307788848877,
        "relative_population": 0.09955146486860986
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)CC[NH+]1C[C@@H](C)N(C(=O)Nc2cccnc2)[C@@H](C)c2ccncc21",
        "std_free_energy": -4.6590776443481445,
        "relative_population": 0.40320479167630874
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)CCN1C[C@@H](C)N(C(=O)Nc2cccnc2)[C@@H](C)c2cc[nH+]cc21",
        "std_free_energy": -4.86871337890625,
        "relative_population": 0.4972437434550813
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)CCN1C[C@@H](C)N(C(=O)Nc2ccc[nH+]c2)[C@@H](C)c2cc[nH+]cc21",
        "std_free_energy": 3.28678297996521,
        "relative_population": 0.4651840321993717
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC(C)CC[NH+]1C[C@@H](C)N(C(=O)Nc2cccnc2)[C@@H](C)c2cc[nH+]cc21",
        "std_free_energy": 4.79250955581665,
        "relative_population": 0.10320388726257092
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC(C)CC[NH+]1C[C@@H](C)N(C(=O)Nc2ccc[nH+]c2)[C@@H](C)c2ccncc21",
        "std_free_energy": 3.3616888523101807,
        "relative_population": 0.43161208053805733
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]