[
  {
    "molid": "mol14969",
    "smiles": "CCCCC(CC)CNc1ncnc2[nH]ncc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCC[C@@H](CC)CNc1ncnc2[nH]ncc12",
        "std_free_energy": -7.142043113708496,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCC[C@@H](CC)C[NH2+]c1ncnc2[nH]ncc12",
        "std_free_energy": -1.1518213748931885,
        "relative_population": 0.2561919158218776
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCC[C@@H](CC)CNc1[nH+]cnc2[nH]ncc12",
        "std_free_energy": -1.3711642026901245,
        "relative_population": 0.3190250615630867
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCC[C@@H](CC)CNc1ncnc2[nH][nH+]cc12",
        "std_free_energy": -0.5496947765350342,
        "relative_population": 0.1403024201017488
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCC[C@@H](CC)CNc1nc[nH+]c2[nH]ncc12",
        "std_free_energy": -1.2565596103668213,
        "relative_population": 0.2844806025132868
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.5999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]