[
  {
    "molid": "mol18340",
    "smiles": "COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2nc(N(C)CCCNC(=O)[C@H]3CCCO3)nc(N)c2cc1OC",
        "std_free_energy": -4.959207057952881,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2nc(N(C)CCCNC(=O)[C@H]3CCCO3)nc([NH3+])c2cc1OC",
        "std_free_energy": -5.723441123962402,
        "relative_population": 0.26421627017478294
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2nc([NH+](C)CCCNC(=O)[C@H]3CCCO3)nc(N)c2cc1OC",
        "std_free_energy": -5.65716552734375,
        "relative_population": 0.2472728484062407
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2nc(N(C)CCCNC(=O)[C@H]3CCCO3)[nH+]c(N)c2cc1OC",
        "std_free_energy": -5.772153854370117,
        "relative_population": 0.27740560229253336
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc2[nH+]c(N(C)CCCNC(=O)[C@H]3CCCO3)nc(N)c2cc1OC",
        "std_free_energy": -5.499030113220215,
        "relative_population": 0.21110527912644297
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]