[
  {
    "molid": "mol7326",
    "smiles": "CCNc1ncnc(O)c1N(CC)CC",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCNc1ncnc(O)c1N(CC)CC",
        "std_free_energy": -7.268620491027832,
        "relative_population": 0.9780328727303688
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNc1[nH+]cnc(O)c1N(CC)CC",
        "std_free_energy": -0.4452807307243347,
        "relative_population": 0.3003979697947756
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCNc1nc[nH+]c(O)c1N(CC)CC",
        "std_free_energy": 0.4820733070373535,
        "relative_population": 0.11883715656970863
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CCNc1ncnc(O)c1[NH+](CC)CC",
        "std_free_energy": 0.17406995594501495,
        "relative_population": 0.16170237834557474
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "CC[NH2+]c1ncnc(O)c1N(CC)CC",
        "std_free_energy": -0.7780712842941284,
        "relative_population": 0.4190116463402513
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CCNc1[nH+]cnc(O)c1[NH+](CC)CC",
        "std_free_energy": 13.868753433227539,
        "relative_population": 0.21147506100163188
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CCNc1[nH+]c[nH+]c(O)c1N(CC)CC",
        "std_free_energy": 13.972392082214355,
        "relative_population": 0.19065555588076671
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CCNc1nc[nH+]c(O)c1[NH+](CC)CC",
        "std_free_energy": 14.016131401062012,
        "relative_population": 0.18249615582232775
      },
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "CC[NH2+]c1ncnc(O)c1[NH+](CC)CC",
        "std_free_energy": 13.38280963897705,
        "relative_population": 0.3437968294737139
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCNc1ncnc([O-])c1N(CC)CC",
        "std_free_energy": 2.415648937225342,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.63,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]