[
  {
    "molid": "mol5852",
    "smiles": "CCC(CC)NCCNCCNC(CC)CC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(CC)NCCNCCNC(CC)CC",
        "std_free_energy": 0.3487170934677124,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC(CC)NCCNCC[NH2+]C(CC)CC",
        "std_free_energy": -8.101541519165039,
        "relative_population": 0.5404847736552352
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC(CC)NCC[NH2+]CCNC(CC)CC",
        "std_free_energy": -7.939247131347656,
        "relative_population": 0.4595152263447648
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CCC(CC)[NH2+]CCNCC[NH2+]C(CC)CC",
        "std_free_energy": -14.141884803771973,
        "relative_population": 0.990976122316681
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CCC(CC)[NH2+]CC[NH2+]CC[NH2+]C(CC)CC",
        "std_free_energy": -10.239033699035645,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.95,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.87,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.3,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.25,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]