[
  {
    "molid": "mol4945",
    "smiles": "CCNc1ncnc2[nH]ncc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNc1ncnc2[nH]ncc12",
        "std_free_energy": -7.558442115783691,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH2+]c1ncnc2[nH]ncc12",
        "std_free_energy": -1.5178546905517578,
        "relative_population": 0.23406324117301638
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNc1ncnc2[nH][nH+]cc12",
        "std_free_energy": -1.0947011709213257,
        "relative_population": 0.1533062907575636
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCNc1nc[nH+]c2[nH]ncc12",
        "std_free_energy": -1.709908366203308,
        "relative_population": 0.2836227516620169
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCNc1[nH+]cnc2[nH]ncc12",
        "std_free_energy": -1.858344554901123,
        "relative_population": 0.32900771640740323
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCNc1ncnc2[n-]ncc12",
        "std_free_energy": 2.7520666122436523,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "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"
      }
    ]
  }
]