{
  "PC_Compounds": [
    {
      "id": {
        "id": {
          "cid": 7800
        }
      },
      "atoms": {
        "aid": [
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44
        ],
        "element": [
          8,
          8,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1
        ]
      },
      "bonds": {
        "aid1": [
          1,
          1,
          2,
          3,
          3,
          3,
          3,
          4,
          4,
          4,
          5,
          5,
          5,
          6,
          6,
          6,
          7,
          7,
          7,
          8,
          8,
          8,
          9,
          9,
          9,
          10,
          10,
          10,
          11,
          11,
          11,
          12,
          12,
          12,
          13,
          13,
          13,
          15,
          15,
          15,
          16,
          16,
          16
        ],
        "aid2": [
          14,
          15,
          14,
          4,
          5,
          17,
          18,
          6,
          19,
          20,
          7,
          21,
          22,
          8,
          23,
          24,
          9,
          25,
          26,
          10,
          27,
          28,
          11,
          29,
          30,
          12,
          31,
          32,
          13,
          33,
          34,
          14,
          35,
          36,
          37,
          38,
          39,
          16,
          40,
          41,
          42,
          43,
          44
        ],
        "order": [
          1,
          1,
          2,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1
        ]
      },
      "coords": [
        {
          "type": [
            2,
            5,
            10
          ],
          "aid": [
            1,
            2,
            3,
            4,
            5,
            6,
            7,
            8,
            9,
            10,
            11,
            12,
            13,
            14,
            15,
            16,
            17,
            18,
            19,
            20,
            21,
            22,
            23,
            24,
            25,
            26,
            27,
            28,
            29,
            30,
            31,
            32,
            33,
            34,
            35,
            36,
            37,
            38,
            39,
            40,
            41,
            42,
            43,
            44
          ],
          "conformers": [
            {
              "x": [
                -5.8873,
                -4.8581,
                2.7775,
                1.5266,
                4.0858,
                0.2539,
                5.3749,
                -0.9999,
                6.6417,
                -2.2728,
                7.9312,
                -3.5442,
                9.1959,
                -4.812,
                -7.1672,
                -8.246,
                2.7641,
                2.758,
                1.5627,
                1.5105,
                4.0626,
                4.1254,
                0.2644,
                0.2289,
                5.33,
                5.4297,
                -0.9884,
                -1.0016,
                6.6106,
                6.6569,
                -2.271,
                -2.2772,
                7.9562,
                7.9298,
                -3.5603,
                -3.5518,
                9.2246,
                9.2503,
                10.0821,
                -7.2253,
                -7.3011,
                -8.1147,
                -8.1892,
                -9.2398
              ],
              "y": [
                -0.5033,
                1.5608,
                0.4224,
                -0.4583,
                -0.3742,
                0.3868,
                0.4499,
                -0.4894,
                -0.4071,
                0.3611,
                0.4184,
                -0.4851,
                -0.4256,
                0.3389,
                0.1333,
                -0.9286,
                1.0843,
                1.0693,
                -1.1548,
                -1.0618,
                -1.0745,
                -0.9892,
                0.9729,
                1.0995,
                1.0886,
                1.1193,
                -1.1893,
                -1.089,
                -1.035,
                -1.0872,
                1.0772,
                0.9557,
                1.0556,
                1.0881,
                -1.1785,
                -1.0647,
                -1.0505,
                -1.0801,
                0.2165,
                0.7332,
                0.7844,
                -1.5988,
                -1.5487,
                -0.4758
              ],
              "z": [
                -0.0044,
                -0.0197,
                0.096,
                0.1021,
                0.0914,
                0.0124,
                -0.0027,
                0.0513,
                -0.0641,
                -0.0041,
                -0.0675,
                0.0612,
                -0.0997,
                0.0171,
                -0.0769,
                -0.0924,
                0.9706,
                -0.7899,
                -0.7443,
                1.0176,
                -0.7535,
                0.9994,
                -0.9146,
                0.8457,
                -0.8933,
                0.8644,
                -0.7929,
                0.9697,
                -0.963,
                0.7966,
                0.8275,
                -0.9264,
                0.8245,
                -0.9358,
                -0.7876,
                0.9912,
                -0.9979,
                0.776,
                -0.1016,
                -0.992,
                0.7942,
                -0.9484,
                0.8083,
                -0.1475
              ],
              "data": [
                {
                  "urn": {
                    "label": "Conformer",
                    "name": "ID",
                    "datatype": 11,
                    "version": "2.1",
                    "software": "PubChem",
                    "source": "ncbi.nlm.nih.gov",
                    "release": "2009.12.11"
                  },
                  "value": {
                    "sval": "00001E7800000001"
                  }
                },
                {
                  "urn": {
                    "label": "Energy",
                    "name": "MMFF94 NoEstat",
                    "datatype": 7,
                    "version": "1.7.2",
                    "software": "Szybki",
                    "source": "openeye.com",
                    "release": "2012.11.26"
                  },
                  "value": {
                    "fval": 0.3066
                  }
                },
                {
                  "urn": {
                    "label": "Feature",
                    "name": "Self Overlap",
                    "datatype": 7,
                    "version": "2.1",
                    "software": "PubChem",
                    "source": "ncbi.nlm.nih.gov",
                    "release": "2012.11.26"
                  },
                  "value": {
                    "fval": 10.148
                  }
                },
                {
                  "urn": {
                    "label": "Fingerprint",
                    "name": "Shape",
                    "datatype": 2,
                    "version": "2.1",
                    "software": "PubChem",
                    "source": "ncbi.nlm.nih.gov",
                    "release": "2012.11.26"
                  },
                  "value": {
                    "slist": [
                      "11315181 36 16732707155976857705",
                      "11638347 137 15698005115966207182",
                      "12091667 2 18412545414158998235",
                      "13533116 47 16443614724138745200",
                      "14123256 10 18409449184851305270",
                      "14202775 3 18411142437291522326",
                      "14251764 18 18113615677150814674",
                      "14251764 46 17748827414643232019",
                      "16120349 18 17822575005957471756",
                      "17834076 25 18410011035203304576",
                      "18006028 8 16988843878471951296",
                      "20621476 8 17821726126908506230",
                      "21095086 128 18411980264945308374",
                      "21150785 3 18410856568229737163",
                      "21315763 28 18410292514855160948",
                      "22224240 67 16008749126108984666",
                      "232437 2 18411982464279813198",
                      "23521765 1 18342176670002446186",
                      "246663 6 17704075100748424735",
                      "33684 2 18408040710925570690",
                      "42788 4 18410855460297083816",
                      "4325135 7 18259984876932734439",
                      "59567204 34 18200877263188507897",
                      "67123 10 18410575101842948102",
                      "8209 1 18410573989446418438"
                    ]
                  }
                },
                {
                  "urn": {
                    "label": "Shape",
                    "name": "Multipoles",
                    "datatype": 8,
                    "version": "1.8.3",
                    "software": "OEShape",
                    "source": "openeye.com",
                    "release": "2012.11.26"
                  },
                  "value": {
                    "fvec": [
                      317.53,
                      29.74,
                      0.92,
                      0.61,
                      14.72,
                      0.12,
                      0,
                      -3.28,
                      -1.47,
                      -0.75,
                      -0.01,
                      0.07,
                      -0.01,
                      -0.01
                    ]
                  }
                },
                {
                  "urn": {
                    "label": "Shape",
                    "name": "Self Overlap",
                    "datatype": 7,
                    "version": "2.1",
                    "software": "PubChem",
                    "source": "ncbi.nlm.nih.gov",
                    "release": "2012.11.26"
                  },
                  "value": {
                    "fval": 574.985
                  }
                },
                {
                  "urn": {
                    "label": "Shape",
                    "name": "Volume",
                    "datatype": 7,
                    "version": "1.8.3",
                    "software": "OEShape",
                    "source": "openeye.com",
                    "release": "2012.11.26"
                  },
                  "value": {
                    "fval": 203.8
                  }
                }
              ]
            }
          ],
          "data": [
            {
              "urn": {
                "label": "Conformer",
                "name": "RMSD",
                "datatype": 7,
                "release": "2009.12.11"
              },
              "value": {
                "fval": 1.2
              }
            },
            {
              "urn": {
                "label": "Diverse Conformer",
                "name": "ID List",
                "datatype": 6,
                "release": "2012.02.08"
              },
              "value": {
                "ivec": [
                  1,
                  22,
                  37,
                  9,
                  36,
                  50,
                  49,
                  38,
                  26,
                  17,
                  48,
                  19,
                  67,
                  31,
                  3,
                  12,
                  43,
                  27,
                  15,
                  13,
                  42,
                  32,
                  63,
                  35,
                  23,
                  39,
                  53,
                  46,
                  57,
                  62,
                  69,
                  7,
                  51,
                  56,
                  55,
                  33,
                  54,
                  45,
                  28,
                  41,
                  6,
                  14,
                  2,
                  65,
                  60,
                  47,
                  8,
                  61,
                  4,
                  21,
                  40,
                  10,
                  20,
                  44,
                  30,
                  5,
                  24,
                  59,
                  25,
                  18,
                  64,
                  16,
                  68,
                  34,
                  52,
                  58,
                  11,
                  66,
                  29
                ]
              }
            }
          ]
        }
      ],
      "props": [
        {
          "urn": {
            "label": "Charge",
            "name": "MMFF94 Partial",
            "datatype": 2,
            "version": "1.9.0",
            "software": "OEChem",
            "source": "openeye.com",
            "release": "2012.11.26"
          },
          "value": {
            "slist": [
              "5",
              "1 -0.43",
              "12 0.06",
              "14 0.66",
              "15 0.28",
              "2 -0.57"
            ]
          }
        },
        {
          "urn": {
            "label": "Count",
            "name": "Effective Rotor",
            "datatype": 7,
            "version": "1.9.0",
            "software": "OEChem",
            "source": "ncbi.nlm.nih.gov",
            "release": "2012.11.26"
          },
          "value": {
            "fval": 12
          }
        },
        {
          "urn": {
            "label": "Features",
            "name": "Pharmacophore",
            "datatype": 2,
            "parameters": "ImplicitMillsDean merged",
            "version": "1.8.3",
            "software": "OEShape",
            "source": "openeye.com",
            "release": "2012.11.26"
          },
          "value": {
            "slist": [
              "2",
              "1 13 hydrophobe",
              "1 2 acceptor"
            ]
          }
        }
      ],
      "count": {
        "heavy_atom": 16,
        "atom_chiral": 0,
        "atom_chiral_def": 0,
        "atom_chiral_undef": 0,
        "bond_chiral": 0,
        "bond_chiral_def": 0,
        "bond_chiral_undef": 0,
        "isotope_atom": 0,
        "covalent_unit": 1,
        "tautomers": 1
      }
    }
  ]
}