PC-Compounds ::= {
  {
    id {
      id cid 64470937
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        17
      },
      aid2 {
        7,
        10,
        6,
        24,
        9,
        28,
        9,
        16,
        7,
        8,
        9,
        18,
        19,
        20,
        21,
        22,
        11,
        13,
        12,
        23,
        14,
        16,
        15,
        25,
        15,
        26,
        27,
        17,
        29,
        30,
        31
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 2,
        top 7,
        bottom 8,
        below 9,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -7864, 10, -4 },
              { -25789, 10, -4 },
              { -41601, 10, -4 },
              { -36602, 10, -4 },
              { 49982, 10, -4 },
              { -30183, 10, -4 },
              { -17995, 10, -4 },
              { -41041, 10, -4 },
              { -36225, 10, -4 },
              { 5071, 10, -4 },
              { 15508, 10, -4 },
              { 28664, 10, -4 },
              { 7789, 10, -4 },
              { 31384, 10, -4 },
              { 20947, 10, -4 },
              { 39548, 10, -4 },
              { 38408, 10, -4 },
              { -14257, 10, -4 },
              { -20933, 10, -4 },
              { -37426, 10, -4 },
              { -49804, 10, -4 },
              { -44374, 10, -4 },
              { 13148, 10, -4 },
              { -33589, 10, -4 },
              { -1, 10, -4 },
              { 41575, 10, -4 },
              { 23075, 10, -4 },
              { -45589, 10, -4 },
              { 33842, 10, -4 },
              { 3253, 10, -3 },
              { 48415, 10, -4 }
            },
            y {
              { 1, 10, -3 },
              { -7235, 10, -4 },
              { -524, 10, -4 },
              { -19932, 10, -4 },
              { -6235, 10, -4 },
              { 1121, 10, -4 },
              { 8835, 10, -4 },
              { 10375, 10, -4 },
              { -7696, 10, -4 },
              { 4498, 10, -4 },
              { -457, 10, -3 },
              { 0, 10, 0 },
              { 18139, 10, -4 },
              { 1364, 10, -3 },
              { 22709, 10, -4 },
              { -9454, 10, -4 },
              { -23681, 10, -4 },
              { 14939, 10, -4 },
              { 15442, 10, -4 },
              { 15878, 10, -4 },
              { 4661, 10, -4 },
              { 17636, 10, -4 },
              { -15139, 10, -4 },
              { -11576, 10, -4 },
              { 25506, 10, -4 },
              { 17382, 10, -4 },
              { 33322, 10, -4 },
              { -632, 10, -3 },
              { -30097, 10, -4 },
              { -23893, 10, -4 },
              { -274, 10, -2 }
            },
            z {
              { 3689, 10, -4 },
              { -16777, 10, -4 },
              { 15004, 10, -4 },
              { 4427, 10, -4 },
              { -7636, 10, -4 },
              { -6111, 10, -4 },
              { -908, 10, -4 },
              { -11549, 10, -4 },
              { 4796, 10, -4 },
              { 2925, 10, -4 },
              { 1083, 10, -4 },
              { 31, 10, -3 },
              { 3995, 10, -4 },
              { 1379, 10, -4 },
              { 3219, 10, -4 },
              { -1609, 10, -4 },
              { 3763, 10, -4 },
              { -9247, 10, -4 },
              { 7339, 10, -4 },
              { -2031, 10, -3 },
              { -14834, 10, -4 },
              { -406, 10, -3 },
              { 149, 10, -4 },
              { -20638, 10, -4 },
              { 5707, 10, -4 },
              { 855, 10, -4 },
              { 4122, 10, -4 },
              { 2184, 10, -3 },
              { -3812, 10, -4 },
              { 12979, 10, -4 },
              { 6162, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03D7BF9900000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 472163, 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 { 40668, 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 {
                  "11405975 8 18410291402432199377",
                  "11543360 7 16443355277500389382",
                  "11552529 35 17985554600619436459",
                  "12032990 46 18410577283960790576",
                  "12553582 1 18343019948297941310",
                  "12916754 54 18341893060717185231",
                  "13134695 92 18130493198034044072",
                  "13296908 3 18334007324262024653",
                  "13533116 47 18127974307621476411",
                  "13705890 14 18333448759644259904",
                  "13760787 5 18131351924962171957",
                  "14252887 29 17846782876098489542",
                  "15375462 189 17988924530194960480",
                  "17834074 16 18335137630541588467",
                  "18186145 218 17967523580116578593",
                  "18222031 100 17917703562043610102",
                  "19422 9 17988362684385562391",
                  "200 152 17917421021662029613",
                  "20281475 54 18410577292307995656",
                  "20325693 3 17385723574169422695",
                  "20339313 130 18273217504042616576",
                  "20645477 70 18271515451125616604",
                  "20671657 53 18410859832816566200",
                  "21250096 35 18271802381080064378",
                  "221490 88 18336269045428869930",
                  "2255824 54 18341612668056512900",
                  "22943178 12 18261382399493801705",
                  "235170 7 16732984198083498262",
                  "23557571 272 17385713734056865725",
                  "23559900 14 18408315580269057960",
                  "2871803 45 18115015441964645323",
                  "314173 85 17917428679794258312",
                  "3268164 11 15936683835331692495",
                  "32948 21 17969214551680196108",
                  "3323516 105 18259704510094704450",
                  "4921388 177 16515696532753673843",
                  "5104073 3 18343582966601263299",
                  "5281201 14 18040155136409440932",
                  "573450 72 16702300157182910085",
                  "6049 1 18187640340783761861",
                  "633830 44 17894623773120012221",
                  "9709674 26 18189053273127961155"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 32051, 10, -2 },
                  { 979, 10, -2 },
                  { 207, 10, -2 },
                  { 102, 10, -2 },
                  { 116, 10, -2 },
                  { 6, 10, -2 },
                  { -12, 10, -2 },
                  { 373, 10, -2 },
                  { -83, 10, -2 },
                  { -148, 10, -2 },
                  { 29, 10, -2 },
                  { 105, 10, -2 },
                  { 7, 10, -2 },
                  { 61, 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 { 66294, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 184, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              2,
              162,
              91,
              119,
              98,
              66,
              4,
              125,
              146,
              164,
              14,
              160,
              11,
              111,
              102,
              159,
              75,
              154,
              85,
              19,
              74,
              31,
              82,
              148,
              124,
              87,
              122,
              93,
              151,
              123,
              20,
              138,
              67,
              139,
              29,
              150,
              106,
              170,
              107,
              166,
              149,
              145,
              81,
              165,
              127,
              103,
              37,
              17,
              23,
              153,
              152,
              134,
              5,
              112,
              22,
              120,
              33,
              68,
              121,
              101,
              137,
              25,
              55,
              57,
              64,
              167,
              47,
              157,
              155,
              12,
              132,
              56,
              61,
              130,
              41,
              169,
              48,
              72,
              95,
              39,
              35,
              9,
              163,
              97,
              44,
              3,
              158,
              59,
              172,
              161,
              115,
              140,
              65,
              51,
              32,
              6,
              34,
              147,
              90,
              79,
              173,
              136,
              117,
              69,
              52,
              63,
              45,
              27,
              133,
              71,
              168,
              113,
              108,
              116,
              8,
              144,
              128,
              114,
              26,
              70,
              1,
              73,
              54,
              76,
              104,
              28,
              110,
              171,
              58,
              109,
              100,
              84,
              78,
              16,
              80,
              156,
              36,
              62,
              18,
              50,
              94,
              96,
              77,
              143,
              42,
              38,
              129,
              142,
              53,
              7,
              141,
              118,
              126,
              92,
              89,
              10,
              135,
              24,
              131,
              99,
              49,
              86,
              88,
              13,
              15,
              46,
              21,
              83,
              105,
              40,
              60,
              43,
              30
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "22",
          "1 -0.36",
          "10 0.08",
          "11 -0.15",
          "12 0.09",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.42",
          "17 0.06",
          "2 -0.68",
          "23 0.15",
          "24 0.4",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.5",
          "3 -0.65",
          "4 -0.57",
          "5 -0.57",
          "6 0.34",
          "7 0.28",
          "9 0.66"
        }
      },
      {
        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 { 5, 10, 0 }
      },
      {
        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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "3 3 4 9 anion",
          "6 10 11 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}