{
  "PC_Compounds": [
    {
      "id": {
        "id": {
          "cid": 12315507
        }
      },
      "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,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80,
          81
        ],
        "element": [
          8,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          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,
          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,
          2,
          2,
          2,
          2,
          3,
          3,
          3,
          3,
          4,
          4,
          5,
          5,
          5,
          6,
          6,
          6,
          7,
          7,
          7,
          8,
          8,
          8,
          9,
          9,
          10,
          10,
          10,
          11,
          11,
          11,
          12,
          12,
          12,
          13,
          13,
          14,
          14,
          14,
          15,
          15,
          16,
          16,
          16,
          17,
          17,
          17,
          18,
          18,
          18,
          19,
          19,
          19,
          20,
          20,
          20,
          21,
          21,
          21,
          22,
          22,
          22,
          23,
          23,
          23,
          25,
          25,
          25,
          26,
          26,
          26,
          27,
          27,
          27,
          28,
          28,
          29,
          29,
          30,
          30,
          30,
          31,
          31,
          31
        ],
        "aid2": [
          24,
          4,
          5,
          11,
          17,
          4,
          6,
          8,
          18,
          10,
          32,
          9,
          12,
          20,
          7,
          16,
          33,
          13,
          19,
          21,
          9,
          34,
          35,
          36,
          37,
          13,
          38,
          39,
          15,
          40,
          41,
          14,
          42,
          43,
          44,
          45,
          15,
          23,
          25,
          46,
          47,
          22,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          24,
          26,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          24,
          63,
          64,
          27,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          28,
          73,
          74,
          29,
          75,
          30,
          31,
          76,
          77,
          78,
          79,
          80,
          81
        ],
        "order": [
          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,
          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,
          2,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1
        ]
      },
      "stereo": [
        {
          "tetrahedral": {
            "center": 2,
            "above": 4,
            "top": 11,
            "bottom": 5,
            "below": 17,
            "parity": 2,
            "type": 1
          }
        },
        {
          "tetrahedral": {
            "center": 3,
            "above": 4,
            "top": 8,
            "bottom": 6,
            "below": 18,
            "parity": 2,
            "type": 1
          }
        },
        {
          "tetrahedral": {
            "center": 4,
            "above": 2,
            "top": 10,
            "bottom": 3,
            "below": 32,
            "parity": 2,
            "type": 1
          }
        },
        {
          "tetrahedral": {
            "center": 5,
            "above": 2,
            "top": 9,
            "bottom": 12,
            "below": 20,
            "parity": 1,
            "type": 1
          }
        },
        {
          "tetrahedral": {
            "center": 6,
            "above": 3,
            "top": 7,
            "bottom": 16,
            "below": 33,
            "parity": 1,
            "type": 1
          }
        },
        {
          "tetrahedral": {
            "center": 7,
            "above": 6,
            "top": 19,
            "bottom": 13,
            "below": 21,
            "parity": 2,
            "type": 1
          }
        },
        {
          "tetrahedral": {
            "center": 14,
            "above": 12,
            "top": 15,
            "bottom": 23,
            "below": 25,
            "parity": 1,
            "type": 1
          }
        },
        {
          "tetrahedral": {
            "center": 19,
            "above": 7,
            "top": 26,
            "bottom": 24,
            "below": 56,
            "parity": 2,
            "type": 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,
            45,
            46,
            47,
            48,
            49,
            50,
            51,
            52,
            53,
            54,
            55,
            56,
            57,
            58,
            59,
            60,
            61,
            62,
            63,
            64,
            65,
            66,
            67,
            68,
            69,
            70,
            71,
            72,
            73,
            74,
            75,
            76,
            77,
            78,
            79,
            80,
            81
          ],
          "conformers": [
            {
              "x": [
                -6.0428,
                0.3887,
                -1.9246,
                -1.0597,
                1.1551,
                -3.1635,
                -4.0306,
                -1.0798,
                0.3616,
                -1.897,
                1.2137,
                2.5743,
                -3.099,
                3.4576,
                2.6606,
                -4.0181,
                0.3019,
                -2.4024,
                -4.9135,
                1.3153,
                -4.905,
                -5.4002,
                4.2203,
                -5.4789,
                4.5437,
                -6.046,
                4.9796,
                5.7252,
                7.0027,
                7.6914,
                7.8695,
                -0.8797,
                -2.699,
                -1.5805,
                -1.0504,
                0.8809,
                0.3483,
                -2.2272,
                -1.3023,
                1.2178,
                0.7388,
                3.0801,
                2.4338,
                -2.7028,
                -3.6726,
                2.6311,
                3.1992,
                -3.4668,
                -4.146,
                1.273,
                -0.0992,
                -0.3185,
                -2.4491,
                -1.7502,
                -3.3931,
                -4.2447,
                1.9938,
                1.6903,
                0.3766,
                -5.5435,
                -4.3104,
                -5.5576,
                -5.6702,
                -6.1652,
                4.9336,
                3.5652,
                5.0436,
                4.0974,
                5.3054,
                -5.6898,
                -6.8557,
                -6.4888,
                5.665,
                4.3093,
                5.1394,
                8.0208,
                7.0265,
                8.5649,
                8.626,
                7.3263,
                8.3886
              ],
              "y": [
                -3.0091,
                1.3175,
                0.5469,
                0.7193,
                0.3959,
                -0.3702,
                0.1142,
                -0.1747,
                0.3395,
                1.3682,
                1.3331,
                0.9754,
                0.4901,
                1.2465,
                1.8295,
                -0.8242,
                2.8016,
                1.8895,
                -1.1102,
                -1.0813,
                1.3501,
                -1.3652,
                -0.0169,
                -1.9316,
                2.2722,
                -0.7774,
                -0.6313,
                -1.8565,
                -1.9364,
                -3.1984,
                -0.7062,
                -0.2987,
                -1.3061,
                -0.0905,
                -1.2513,
                -0.3192,
                1.3217,
                2.3767,
                1.4733,
                0.3449,
                1.9977,
                0.391,
                1.9411,
                -0.4264,
                0.991,
                2.9239,
                1.6425,
                -1.6152,
                -0.0282,
                3.3015,
                2.9215,
                3.3909,
                2.7043,
                2.2286,
                1.818,
                -1.8173,
                -1.6297,
                -1.1759,
                -1.6398,
                1.6178,
                2.2433,
                1.2029,
                -2.1475,
                -0.588,
                0.2548,
                -0.7541,
                2.0169,
                3.2612,
                2.3895,
                -0.1896,
                -0.2305,
                -1.6961,
                0.0588,
                -1,
                -2.7751,
                -3.114,
                -4.0655,
                -3.3939,
                -0.7526,
                0.2355,
                -0.6531
              ],
              "z": [
                0.2055,
                0.1976,
                -0.9074,
                0.4075,
                -0.8321,
                -0.5181,
                0.6987,
                -2.0043,
                -2.166,
                1.5278,
                1.5221,
                -1.0925,
                1.8886,
                0.162,
                1.3549,
                -1.7282,
                -0.2648,
                -1.5241,
                1.1554,
                -0.3593,
                0.3832,
                -1.3886,
                0.616,
                0.0011,
                -0.2475,
                2.1283,
                -0.5486,
                -0.1003,
                0.3172,
                0.7538,
                0.3622,
                0.7822,
                -0.1614,
                -2.9783,
                -1.8017,
                -2.8753,
                -2.6504,
                1.2677,
                2.4403,
                1.9932,
                2.254,
                -1.8642,
                -1.6002,
                2.3467,
                2.6786,
                1.2805,
                2.2937,
                -2.254,
                -2.4669,
                -0.2969,
                -1.2682,
                0.4184,
                -0.8002,
                -2.335,
                -1.9787,
                1.6687,
                -1.0224,
                0.6567,
                -0.3578,
                1.2318,
                0.1895,
                -0.4785,
                -2.1077,
                -1.478,
                1.4076,
                1.082,
                -1.1865,
                -0.4101,
                0.5316,
                2.979,
                1.6335,
                2.5305,
                -1.0433,
                -1.3291,
                -0.105,
                1.7942,
                0.6825,
                0.1237,
                -0.4281,
                0.2583,
                1.326
              ],
              "data": [
                {
                  "urn": {
                    "label": "Conformer",
                    "name": "ID",
                    "datatype": 11,
                    "version": "2.1",
                    "software": "PubChem",
                    "source": "ncbi.nlm.nih.gov",
                    "release": "2009.12.11"
                  },
                  "value": {
                    "sval": "00BBEB7300000001"
                  }
                },
                {
                  "urn": {
                    "label": "Energy",
                    "name": "MMFF94 NoEstat",
                    "datatype": 7,
                    "version": "1.7.2",
                    "software": "Szybki",
                    "source": "openeye.com",
                    "release": "2012.11.26"
                  },
                  "value": {
                    "fval": 146.2932
                  }
                },
                {
                  "urn": {
                    "label": "Feature",
                    "name": "Self Overlap",
                    "datatype": 7,
                    "version": "2.1",
                    "software": "PubChem",
                    "source": "ncbi.nlm.nih.gov",
                    "release": "2012.11.26"
                  },
                  "value": {
                    "fval": 30.487
                  }
                },
                {
                  "urn": {
                    "label": "Fingerprint",
                    "name": "Shape",
                    "datatype": 2,
                    "version": "2.1",
                    "software": "PubChem",
                    "source": "ncbi.nlm.nih.gov",
                    "release": "2012.11.26"
                  },
                  "value": {
                    "slist": [
                      "10 15 16271924935077681754",
                      "10319926 262 16415209965635400580",
                      "11578821 258 10158249946060391946",
                      "12166972 35 18260554462616065157",
                      "12236239 1 18130792286418044801",
                      "12422481 6 16845300405744680620",
                      "12633257 1 16128376007863777497",
                      "13224815 77 16988572342239493189",
                      "13533116 47 18410295848039712336",
                      "13583140 156 18343580733904395445",
                      "13782708 43 18113614565424438122",
                      "14251764 18 18060418045520518332",
                      "14251764 30 18334012804640248850",
                      "14341114 328 17489037053816667105",
                      "14849402 71 17703220849830347984",
                      "15183329 4 11818991898415655470",
                      "15788980 27 18341896298621652445",
                      "17349148 13 18271815678277954129",
                      "17780758 139 17846777377843862585",
                      "17980427 23 14835825297570216832",
                      "1813 80 18341343265610983772",
                      "18603816 31 18259991478640997059",
                      "19841028 212 18200301264649531607",
                      "20028762 73 18413671301487875054",
                      "2026 5 17749949956493201642",
                      "20567600 247 18186799150322732682",
                      "21033648 144 10447930568318280113",
                      "21033650 10 16733537218061774125",
                      "21298829 104 8935001481925318274",
                      "21424621 283 11455902359634354599",
                      "21637258 2 18259984864649030634",
                      "21682296 61 18334859394255204958",
                      "21987483 16 16984603229701781431",
                      "23522609 53 17985293942806215672",
                      "23559900 14 15575008307348243572",
                      "23569943 247 18336826394545471802",
                      "2838139 119 9727342533601687242",
                      "3383291 50 18343298184828002718",
                      "34797466 226 16660654011140063308",
                      "392239 28 17703238411677151691",
                      "4169191 19 10447919581982497274",
                      "4353968 344 13696134148262100306",
                      "44880568 143 16588020208721445436",
                      "465052 167 18271810146549688804",
                      "474113 269 17988629801592993623",
                      "504579 68 13190334665372586546",
                      "5104073 3 17203045295686004586",
                      "513202 73 18409448050959054741",
                      "54039377 194 18340773650970540662",
                      "5718773 13 18409165528068644834",
                      "57527293 21 18270975656148437849",
                      "6081469 158 18408037425565739951",
                      "6086070 43 17560498643822996377",
                      "6608658 132 13118273742292465118",
                      "6691757 9 15625928846824862054",
                      "7226269 152 14261349142031919186",
                      "9896288 288 17630617708349649410",
                      "999808 66 18335983095334217710"
                    ]
                  }
                },
                {
                  "urn": {
                    "label": "Shape",
                    "name": "Multipoles",
                    "datatype": 8,
                    "version": "1.8.3",
                    "software": "OEShape",
                    "source": "openeye.com",
                    "release": "2012.11.26"
                  },
                  "value": {
                    "fvec": [
                      632.1,
                      18,
                      2.73,
                      1.83,
                      20.16,
                      0.73,
                      0.12,
                      16.97,
                      -4.82,
                      1.88,
                      -0.32,
                      -2.14,
                      -0.16,
                      -0.55
                    ]
                  }
                },
                {
                  "urn": {
                    "label": "Shape",
                    "name": "Self Overlap",
                    "datatype": 7,
                    "version": "2.1",
                    "software": "PubChem",
                    "source": "ncbi.nlm.nih.gov",
                    "release": "2012.11.26"
                  },
                  "value": {
                    "fval": 1310.096
                  }
                },
                {
                  "urn": {
                    "label": "Shape",
                    "name": "Volume",
                    "datatype": 7,
                    "version": "1.8.3",
                    "software": "OEShape",
                    "source": "openeye.com",
                    "release": "2012.11.26"
                  },
                  "value": {
                    "fval": 358.1
                  }
                }
              ]
            }
          ],
          "data": [
            {
              "urn": {
                "label": "Conformer",
                "name": "RMSD",
                "datatype": 7,
                "release": "2009.12.11"
              },
              "value": {
                "fval": 0.8
              }
            },
            {
              "urn": {
                "label": "Diverse Conformer",
                "name": "ID List",
                "datatype": 6,
                "release": "2010.05.05"
              },
              "value": {
                "ivec": [
                  1,
                  3,
                  2
                ]
              }
            }
          ]
        }
      ],
      "props": [
        {
          "urn": {
            "label": "Charge",
            "name": "MMFF94 Partial",
            "datatype": 2,
            "version": "1.9.0",
            "software": "OEChem",
            "source": "openeye.com",
            "release": "2012.11.26"
          },
          "value": {
            "slist": [
              "10",
              "1 -0.57",
              "19 0.06",
              "22 0.06",
              "24 0.45",
              "27 0.14",
              "28 -0.29",
              "29 -0.28",
              "30 0.14",
              "31 0.14",
              "75 0.15"
            ]
          }
        },
        {
          "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": 5.2
          }
        },
        {
          "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": [
              "6",
              "1 1 acceptor",
              "3 29 30 31 hydrophobe",
              "6 2 3 4 5 8 9 rings",
              "6 2 5 11 12 14 15 rings",
              "6 3 4 6 7 10 13 rings",
              "6 6 7 16 19 22 24 rings"
            ]
          }
        }
      ],
      "count": {
        "heavy_atom": 31,
        "atom_chiral": 8,
        "atom_chiral_def": 8,
        "atom_chiral_undef": 0,
        "bond_chiral": 0,
        "bond_chiral_def": 0,
        "bond_chiral_undef": 0,
        "isotope_atom": 0,
        "covalent_unit": 1,
        "tautomers": 3
      }
    }
  ]
}
