PC-Compounds ::= {
  {
    id {
      id cid 656493
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30
      },
      aid2 {
        12,
        16,
        17,
        18,
        18,
        22,
        13,
        44,
        16,
        23,
        14,
        45,
        15,
        46,
        19,
        48,
        20,
        49,
        21,
        50,
        25,
        13,
        17,
        31,
        14,
        32,
        15,
        33,
        16,
        34,
        35,
        36,
        37,
        19,
        38,
        20,
        39,
        21,
        40,
        22,
        41,
        42,
        43,
        24,
        25,
        47,
        26,
        27,
        28,
        51,
        29,
        52,
        30,
        53,
        30,
        54,
        55
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 1,
        top 13,
        bottom 17,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 4,
        top 14,
        bottom 12,
        below 32,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 6,
        top 13,
        bottom 15,
        below 33,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 7,
        top 16,
        bottom 14,
        below 34,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 1,
        top 5,
        bottom 15,
        below 35,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 2,
        top 19,
        bottom 3,
        below 38,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 8,
        top 18,
        bottom 20,
        below 39,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 9,
        top 21,
        bottom 19,
        below 40,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 10,
        top 22,
        bottom 20,
        below 41,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 23,
        above 5,
        top 25,
        bottom 24,
        below 47,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        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
        },
        conformers {
          {
            x {
              { 5113, 10, -4 },
              { -20629, 10, -4 },
              { -4374, 10, -3 },
              { -11024, 10, -4 },
              { 27417, 10, -4 },
              { 15927, 10, -4 },
              { 35095, 10, -4 },
              { -24859, 10, -4 },
              { -50378, 10, -4 },
              { -60193, 10, -4 },
              { 7828, 10, -4 },
              { -4816, 10, -4 },
              { -1515, 10, -4 },
              { 12526, 10, -4 },
              { 22793, 10, -4 },
              { 18046, 10, -4 },
              { -18304, 10, -4 },
              { -3313, 10, -3 },
              { -34713, 10, -4 },
              { -48528, 10, -4 },
              { -59556, 10, -4 },
              { -56631, 10, -4 },
              { 23644, 10, -4 },
              { 36101, 10, -4 },
              { 14815, 10, -4 },
              { 36018, 10, -4 },
              { 47364, 10, -4 },
              { 4752, 10, -3 },
              { 58865, 10, -4 },
              { 58943, 10, -4 },
              { -5135, 10, -4 },
              { -2205, 10, -4 },
              { 12639, 10, -4 },
              { 24876, 10, -4 },
              { 17851, 10, -4 },
              { -18171, 10, -4 },
              { -26216, 10, -4 },
              { -32907, 10, -4 },
              { -33006, 10, -4 },
              { -49162, 10, -4 },
              { -69321, 10, -4 },
              { -6392, 10, -3 },
              { -57091, 10, -4 },
              { -8533, 10, -4 },
              { 24473, 10, -4 },
              { 38499, 10, -4 },
              { 1833, 10, -3 },
              { -16155, 10, -4 },
              { -43084, 10, -4 },
              { -52155, 10, -4 },
              { 27174, 10, -4 },
              { 47512, 10, -4 },
              { 47579, 10, -4 },
              { 67752, 10, -4 },
              { 67895, 10, -4 }
            },
            y {
              { -11926, 10, -4 },
              { -2937, 10, -4 },
              { -6238, 10, -4 },
              { -43964, 10, -4 },
              { -5077, 10, -4 },
              { -51545, 10, -4 },
              { -30879, 10, -4 },
              { 24494, 10, -4 },
              { 34534, 10, -4 },
              { 11785, 10, -4 },
              { 17495, 10, -4 },
              { -20759, 10, -4 },
              { -352, 10, -2 },
              { -38994, 10, -4 },
              { -2846, 10, -3 },
              { -14366, 10, -4 },
              { -16363, 10, -4 },
              { 1881, 10, -4 },
              { 16378, 10, -4 },
              { 21749, 10, -4 },
              { 12182, 10, -4 },
              { -1937, 10, -4 },
              { 8308, 10, -4 },
              { 16725, 10, -4 },
              { 1343, 10, -3 },
              { 27438, 10, -4 },
              { 13563, 10, -4 },
              { 35205, 10, -4 },
              { 2133, 10, -3 },
              { 32151, 10, -4 },
              { -19586, 10, -4 },
              { -3649, 10, -3 },
              { -40526, 10, -4 },
              { -29172, 10, -4 },
              { -131, 10, -2 },
              { -16922, 10, -4 },
              { -22893, 10, -4 },
              { 1406, 10, -4 },
              { 17261, 10, -4 },
              { 23208, 10, -4 },
              { 15652, 10, -4 },
              { -8982, 10, -4 },
              { -257, 10, -3 },
              { -53048, 10, -4 },
              { -54327, 10, -4 },
              { -39471, 10, -4 },
              { 8657, 10, -4 },
              { 2074, 10, -3 },
              { 40237, 10, -4 },
              { 7433, 10, -4 },
              { 29919, 10, -4 },
              { 5268, 10, -4 },
              { 43634, 10, -4 },
              { 18972, 10, -4 },
              { 38203, 10, -4 }
            },
            z {
              { 2738, 10, -4 },
              { -749, 10, -4 },
              { -832, 10, -4 },
              { -4647, 10, -4 },
              { 2697, 10, -4 },
              { 2546, 10, -4 },
              { -603, 10, -3 },
              { 5893, 10, -4 },
              { -2812, 10, -4 },
              { -15563, 10, -4 },
              { 18776, 10, -4 },
              { -2505, 10, -4 },
              { 1344, 10, -4 },
              { -3365, 10, -4 },
              { 795, 10, -4 },
              { -2743, 10, -4 },
              { 3102, 10, -4 },
              { 4165, 10, -4 },
              { -494, 10, -4 },
              { 3205, 10, -4 },
              { -1298, 10, -4 },
              { 3617, 10, -4 },
              { -124, 10, -4 },
              { -1641, 10, -4 },
              { 1045, 10, -3 },
              { -10423, 10, -4 },
              { 5776, 10, -4 },
              { -11827, 10, -4 },
              { 4374, 10, -4 },
              { -4427, 10, -4 },
              { -13423, 10, -4 },
              { 12221, 10, -4 },
              { -14229, 10, -4 },
              { 11544, 10, -4 },
              { -13658, 10, -4 },
              { 14055, 10, -4 },
              { -735, 10, -4 },
              { 15137, 10, -4 },
              { -11291, 10, -4 },
              { 14062, 10, -4 },
              { 2223, 10, -4 },
              { -52, 10, -3 },
              { 14548, 10, -4 },
              { -223, 10, -3 },
              { -1152, 10, -4 },
              { -3021, 10, -4 },
              { -974, 10, -3 },
              { 3717, 10, -4 },
              { 163, 10, -4 },
              { -1887, 10, -3 },
              { -16221, 10, -4 },
              { 12785, 10, -4 },
              { -18675, 10, -4 },
              { 10157, 10, -4 },
              { -5513, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "000A046D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 832477, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 101636, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10165383 225 18339929328148874297",
                  "10411042 1 17618222806465301570",
                  "10675989 125 18340212882227353472",
                  "10937287 8 18410576223035511094",
                  "11136131 41 18334566915657009906",
                  "11719270 70 18410848859270376008",
                  "12107183 9 18334846248177580650",
                  "12293681 160 17917720140485790360",
                  "12788726 201 17758106386723599218",
                  "138480 1 17978513027100863386",
                  "14068700 675 17841431432620639962",
                  "14251757 5 18051982707796816304",
                  "14251764 75 18341624698102076041",
                  "14294032 229 18125450949530986171",
                  "14790565 3 18337956804489201524",
                  "14849402 71 18265619779842196018",
                  "14932702 115 17839759384419997056",
                  "15198563 99 17764871686159276607",
                  "15320467 1 18338518641756540533",
                  "15400415 2 18410576214256490876",
                  "15439362 3 18411422796034424814",
                  "15890870 6 18337955691734164317",
                  "15927050 60 18341612654871684526",
                  "16993438 75 18118128206189780595",
                  "18608769 82 18267589194631089099",
                  "18785283 64 18263641779840465802",
                  "19053607 189 18338222791682611217",
                  "19319366 153 18343013385118122572",
                  "20715895 44 18411136957402901624",
                  "21033648 29 17241044289584448365",
                  "21033650 10 17683826663196591484",
                  "21133410 127 18041282058498395741",
                  "21133410 221 16983192577616088920",
                  "23559900 14 18122339069973837611",
                  "245318 6 17823716323979515612",
                  "3298306 158 18272651285355215472",
                  "3411729 13 18334856108489010282",
                  "4058900 60 18409737252523648954",
                  "469060 322 12108896933813397328",
                  "5283173 99 17837776991246776752",
                  "6058803 2 17985542257336504115",
                  "6327066 14 18335698407247027876",
                  "6700243 42 16972564741228824158",
                  "7288768 16 18041277772167674635",
                  "7808743 9 18265895941764591296",
                  "9981440 41 18335988665605815539"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 55371, 10, -2 },
                  { 1392, 10, -2 },
                  { 624, 10, -2 },
                  { 97, 10, -2 },
                  { 617, 10, -2 },
                  { 723, 10, -2 },
                  { 5, 10, -2 },
                  { -1818, 10, -2 },
                  { -207, 10, -2 },
                  { -311, 10, -2 },
                  { -98, 10, -2 },
                  { -21, 10, -2 },
                  { -56, 10, -2 },
                  { -34, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 116174, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3043, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              72,
              122,
              36,
              177,
              109,
              57,
              23,
              139,
              176,
              140,
              12,
              49,
              130,
              27,
              209,
              180,
              2,
              110,
              73,
              195,
              47,
              75,
              148,
              197,
              207,
              10,
              142,
              167,
              131,
              127,
              4,
              120,
              210,
              145,
              98,
              153,
              159,
              86,
              69,
              138,
              203,
              170,
              124,
              198,
              35,
              156,
              88,
              183,
              113,
              173,
              206,
              90,
              191,
              91,
              181,
              65,
              100,
              93,
              117,
              115,
              205,
              151,
              13,
              184,
              192,
              54,
              160,
              19,
              174,
              194,
              68,
              38,
              17,
              202,
              84,
              89,
              137,
              32,
              71,
              61,
              125,
              3,
              80,
              143,
              59,
              95,
              40,
              52,
              5,
              190,
              185,
              56,
              33,
              42,
              108,
              135,
              28,
              171,
              166,
              103,
              39,
              144,
              172,
              169,
              196,
              67,
              48,
              118,
              163,
              41,
              164,
              20,
              87,
              26,
              147,
              189,
              102,
              34,
              165,
              81,
              31,
              16,
              204,
              208,
              104,
              55,
              99,
              37,
              50,
              79,
              44,
              62,
              116,
              112,
              51,
              149,
              126,
              162,
              6,
              70,
              15,
              188,
              76,
              201,
              157,
              132,
              158,
              58,
              14,
              66,
              30,
              53,
              11,
              154,
              168,
              119,
              123,
              46,
              187,
              107,
              105,
              134,
              106,
              101,
              155,
              77,
              146,
              193,
              21,
              179,
              64,
              92,
              199,
              121,
              97,
              29,
              45,
              136,
              133,
              150,
              7,
              43,
              182,
              83,
              178,
              141,
              161,
              152,
              82,
              85,
              18,
              25,
              114,
              9,
              111,
              129,
              186,
              63,
              8,
              78,
              60,
              200,
              128,
              22,
              94,
              74,
              96,
              175,
              24
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "41",
          "1 -0.56",
          "10 -0.68",
          "11 -0.56",
          "12 0.28",
          "13 0.28",
          "14 0.28",
          "15 0.28",
          "16 0.56",
          "17 0.28",
          "18 0.56",
          "19 0.28",
          "2 -0.56",
          "20 0.28",
          "21 0.28",
          "22 0.28",
          "23 0.62",
          "24 -0.14",
          "25 0.36",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.56",
          "30 -0.15",
          "4 -0.68",
          "44 0.4",
          "45 0.4",
          "46 0.4",
          "48 0.4",
          "49 0.4",
          "5 -0.56",
          "50 0.4",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "6 -0.68",
          "7 -0.68",
          "8 -0.68",
          "9 -0.68"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 84, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "20",
          "1 1 acceptor",
          "1 10 acceptor",
          "1 10 donor",
          "1 11 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "1 8 donor",
          "1 9 acceptor",
          "1 9 donor",
          "6 1 12 13 14 15 16 rings",
          "6 24 26 27 28 29 30 rings",
          "6 3 18 19 20 21 22 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 10,
      atom-chiral-def 10,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}