[
  {
    "molid": "mol14904",
    "smiles": "CC(C)N/C=N/c1ccc(-c2cn(C)cn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)N/C=N/c1ccc(-c2cn(C)cn2)cc1",
        "std_free_energy": -2.4479782581329346,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)N/C=N/c1ccc(-c2cn(C)c[nH+]2)cc1",
        "std_free_energy": -6.208654403686523,
        "relative_population": 0.15272849937562205
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)N/C=[NH+]/c1ccc(-c2cn(C)cn2)cc1",
        "std_free_energy": -7.922013759613037,
        "relative_population": 0.847271500624378
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)N/C=[NH+]/c1ccc(-c2cn(C)c[nH+]2)cc1",
        "std_free_energy": -5.140512466430664,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.9899998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.39,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.3899998664856,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]