PC-Compounds ::= {
  {
    id {
      id cid 44422950
    },
    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
      },
      element {
        p,
        p,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        12,
        13,
        14,
        15,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        38,
        38,
        39,
        39
      },
      aid2 {
        9,
        11,
        14,
        16,
        10,
        11,
        15,
        17,
        28,
        30,
        29,
        31,
        24,
        54,
        25,
        55,
        26,
        56,
        27,
        57,
        32,
        33,
        36,
        37,
        62,
        63,
        30,
        34,
        36,
        31,
        35,
        37,
        36,
        40,
        37,
        41,
        40,
        64,
        65,
        41,
        66,
        67,
        26,
        28,
        42,
        27,
        29,
        43,
        30,
        44,
        31,
        45,
        32,
        46,
        33,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        38,
        58,
        39,
        59,
        40,
        60,
        41,
        61
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 24,
        above 5,
        top 26,
        bottom 28,
        below 42,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 25,
        above 6,
        top 29,
        bottom 27,
        below 43,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 26,
        above 7,
        top 30,
        bottom 24,
        below 44,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 27,
        above 8,
        top 25,
        bottom 31,
        below 45,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 28,
        above 3,
        top 24,
        bottom 32,
        below 46,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 29,
        above 4,
        top 33,
        bottom 25,
        below 47,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 30,
        above 3,
        top 18,
        bottom 26,
        below 48,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 31,
        above 4,
        top 27,
        bottom 19,
        below 49,
        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,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67
        },
        conformers {
          {
            x {
              { 34701, 10, -4 },
              { 44623, 10, -4 },
              { -13427, 10, -4 },
              { 18184, 10, -4 },
              { -5389, 10, -4 },
              { 35385, 10, -4 },
              { -18803, 10, -4 },
              { 11741, 10, -4 },
              { 22527, 10, -4 },
              { 43048, 10, -4 },
              { 35628, 10, -4 },
              { -47679, 10, -4 },
              { -14503, 10, -4 },
              { 28792, 10, -4 },
              { 35764, 10, -4 },
              { 47639, 10, -4 },
              { 58713, 10, -4 },
              { -29072, 10, -4 },
              { -387, 10, -3 },
              { -48574, 10, -4 },
              { -27912, 10, -4 },
              { -49427, 10, -4 },
              { -41594, 10, -4 },
              { -1321, 10, -4 },
              { 29907, 10, -4 },
              { -12502, 10, -4 },
              { 15051, 10, -4 },
              { -129, 10, -4 },
              { 30187, 10, -4 },
              { -21764, 10, -4 },
              { 9382, 10, -4 },
              { 9132, 10, -4 },
              { 29999, 10, -4 },
              { -23146, 10, -4 },
              { -5343, 10, -4 },
              { -4212, 10, -3 },
              { -15448, 10, -4 },
              { -29186, 10, -4 },
              { -17237, 10, -4 },
              { -42839, 10, -4 },
              { -29116, 10, -4 },
              { 7901, 10, -4 },
              { 35543, 10, -4 },
              { -8545, 10, -4 },
              { 11413, 10, -4 },
              { 3001, 10, -4 },
              { 38751, 10, -4 },
              { -2881, 10, -3 },
              { 9308, 10, -4 },
              { 6995, 10, -4 },
              { 7893, 10, -4 },
              { 22698, 10, -4 },
              { 27116, 10, -4 },
              { 1945, 10, -4 },
              { 44822, 10, -4 },
              { -2628, 10, -3 },
              { 16566, 10, -4 },
              { -13152, 10, -4 },
              { 3533, 10, -4 },
              { -24593, 10, -4 },
              { -18458, 10, -4 },
              { 34868, 10, -4 },
              { 26285, 10, -4 },
              { -45242, 10, -4 },
              { -58755, 10, -4 },
              { -42855, 10, -4 },
              { -49979, 10, -4 }
            },
            y {
              { -2877, 10, -3 },
              { -8157, 10, -4 },
              { -30251, 10, -4 },
              { 33503, 10, -4 },
              { -13651, 10, -4 },
              { 34446, 10, -4 },
              { 4274, 10, -4 },
              { 24459, 10, -4 },
              { -27861, 10, -4 },
              { 7862, 10, -4 },
              { -13947, 10, -4 },
              { -7958, 10, -4 },
              { 41657, 10, -4 },
              { -37673, 10, -4 },
              { -11628, 10, -4 },
              { -33847, 10, -4 },
              { -13314, 10, -4 },
              { -18082, 10, -4 },
              { 29652, 10, -4 },
              { -12462, 10, -4 },
              { 31132, 10, -4 },
              { -17099, 10, -4 },
              { 20329, 10, -4 },
              { -12516, 10, -4 },
              { 23123, 10, -4 },
              { -6632, 10, -4 },
              { 22061, 10, -4 },
              { -26573, 10, -4 },
              { 25977, 10, -4 },
              { -18548, 10, -4 },
              { 32747, 10, -4 },
              { -27397, 10, -4 },
              { 13368, 10, -4 },
              { -23186, 10, -4 },
              { 21647, 10, -4 },
              { -12578, 10, -4 },
              { 34521, 10, -4 },
              { -23167, 10, -4 },
              { 18275, 10, -4 },
              { -17314, 10, -4 },
              { 23577, 10, -4 },
              { -6652, 10, -4 },
              { 1428, 10, -3 },
              { -3179, 10, -4 },
              { 12105, 10, -4 },
              { -33789, 10, -4 },
              { 32239, 10, -4 },
              { -1934, 10, -3 },
              { 42557, 10, -4 },
              { -36549, 10, -4 },
              { -18916, 10, -4 },
              { 6106, 10, -4 },
              { 15836, 10, -4 },
              { -17761, 10, -4 },
              { 34916, 10, -4 },
              { 7006, 10, -4 },
              { 17949, 10, -4 },
              { -27225, 10, -4 },
              { 1788, 10, -3 },
              { -27071, 10, -4 },
              { 11975, 10, -4 },
              { -40605, 10, -4 },
              { -9119, 10, -4 },
              { -20782, 10, -4 },
              { -13192, 10, -4 },
              { 14457, 10, -4 },
              { 23706, 10, -4 }
            },
            z {
              { -1559, 10, -4 },
              { 16945, 10, -4 },
              { -15375, 10, -4 },
              { 9212, 10, -4 },
              { -39015, 10, -4 },
              { -15304, 10, -4 },
              { -23439, 10, -4 },
              { -24837, 10, -4 },
              { -12185, 10, -4 },
              { 15318, 10, -4 },
              { 4826, 10, -4 },
              { -12138, 10, -4 },
              { -1413, 10, -3 },
              { 10588, 10, -4 },
              { 30027, 10, -4 },
              { -7234, 10, -4 },
              { 17282, 10, -4 },
              { -2979, 10, -4 },
              { 2466, 10, -4 },
              { 10091, 10, -4 },
              { 857, 10, -4 },
              { 32862, 10, -4 },
              { 16247, 10, -4 },
              { -25379, 10, -4 },
              { -8561, 10, -4 },
              { -17037, 10, -4 },
              { -1131, 10, -3 },
              { -19653, 10, -4 },
              { 6392, 10, -4 },
              { -15323, 10, -4 },
              { -2119, 10, -4 },
              { -7593, 10, -4 },
              { 14932, 10, -4 },
              { 8475, 10, -4 },
              { 13697, 10, -4 },
              { -2157, 10, -4 },
              { -4126, 10, -4 },
              { 20343, 10, -4 },
              { 18645, 10, -4 },
              { 20788, 10, -4 },
              { 11457, 10, -4 },
              { -25104, 10, -4 },
              { -11672, 10, -4 },
              { -7417, 10, -4 },
              { -8547, 10, -4 },
              { -27289, 10, -4 },
              { 9144, 10, -4 },
              { -23688, 10, -4 },
              { -7019, 10, -4 },
              { -1969, 10, -4 },
              { -783, 10, -4 },
              { 11232, 10, -4 },
              { 25211, 10, -4 },
              { -43903, 10, -4 },
              { -13002, 10, -4 },
              { -17855, 10, -4 },
              { -30212, 10, -4 },
              { 7771, 10, -4 },
              { 18566, 10, -4 },
              { 29327, 10, -4 },
              { 27353, 10, -4 },
              { 17707, 10, -4 },
              { 30234, 10, -4 },
              { 4134, 10, -3 },
              { 33633, 10, -4 },
              { 24426, 10, -4 },
              { 11645, 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 "02A5D72600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 772388, 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 { 121961, 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 {
                  "12156800 1 18194142749586771756",
                  "12422481 6 18200326446052506393",
                  "13965767 371 17560534987313606582",
                  "14840074 17 18200595937542901266",
                  "14950920 106 18187080710460551698",
                  "150020 26 18190173684092868929",
                  "15264996 154 18264226840148922766",
                  "15264996 74 17414958475401712228",
                  "15274700 242 17974567206893646616",
                  "15403338 16 18042681874808258123",
                  "15406563 42 15214422451265069132",
                  "19319366 153 17541388276527433669",
                  "20764821 26 18131078086811645609",
                  "24941158 1 15792599476494021492",
                  "35225 105 17030788915294139854",
                  "469060 322 17750511776621569454"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 73353, 10, -2 },
                  { 948, 10, -2 },
                  { 6, 10, 0 },
                  { 309, 10, -2 },
                  { 128, 10, -2 },
                  { 234, 10, -2 },
                  { -45, 10, -2 },
                  { -48, 10, -1 },
                  { 679, 10, -2 },
                  { 222, 10, -2 },
                  { -107, 10, -2 },
                  { -93, 10, -2 },
                  { -125, 10, -2 },
                  { -52, 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 { 1526968, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4196, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 16, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              86,
              82,
              9,
              18,
              2,
              76,
              6,
              97,
              47,
              58,
              95,
              59,
              5,
              68,
              65,
              14,
              99,
              53,
              89,
              41,
              27,
              78,
              26,
              103,
              7,
              80,
              105,
              4,
              93,
              28,
              104,
              15,
              92,
              101,
              19,
              87,
              38,
              66,
              32,
              35,
              77,
              61,
              56,
              8,
              106,
              60,
              43,
              64,
              81,
              16,
              34,
              70,
              44,
              110,
              21,
              46,
              108,
              22,
              96,
              109,
              84,
              11,
              111,
              3,
              25,
              72,
              12,
              94,
              39,
              20,
              100,
              73,
              88,
              23,
              74,
              52,
              37,
              63,
              62,
              107,
              75,
              54,
              112,
              85,
              10,
              50,
              40,
              98,
              51,
              57,
              24,
              91,
              79,
              71,
              48,
              102,
              90,
              55,
              69,
              36,
              49,
              13,
              17,
              31,
              42,
              67,
              29,
              83,
              45,
              33,
              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 {
          "55",
          "1 1.51",
          "10 -0.55",
          "11 -0.54",
          "12 -0.57",
          "13 -0.57",
          "14 -0.77",
          "15 -0.77",
          "16 -0.7",
          "17 -0.7",
          "18 -0.47",
          "19 -0.47",
          "2 1.51",
          "20 -0.66",
          "21 -0.66",
          "22 -0.85",
          "23 -0.85",
          "24 0.28",
          "25 0.28",
          "26 0.28",
          "27 0.28",
          "28 0.28",
          "29 0.28",
          "3 -0.56",
          "30 0.58",
          "31 0.58",
          "32 0.28",
          "33 0.28",
          "34 -0.04",
          "35 -0.04",
          "36 0.84",
          "37 0.84",
          "38 -0.14",
          "39 -0.14",
          "4 -0.56",
          "40 0.49",
          "41 0.49",
          "5 -0.68",
          "54 0.4",
          "55 0.4",
          "56 0.4",
          "57 0.4",
          "58 0.15",
          "59 0.15",
          "6 -0.68",
          "60 0.15",
          "61 0.15",
          "62 0.5",
          "63 0.5",
          "64 0.4",
          "65 0.4",
          "66 0.4",
          "67 0.4",
          "7 -0.68",
          "8 -0.68",
          "9 -0.55"
        }
      },
      {
        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 { 12, 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 {
          "24",
          "1 12 acceptor",
          "1 13 acceptor",
          "1 14 acceptor",
          "1 15 acceptor",
          "1 16 acceptor",
          "1 17 acceptor",
          "1 20 donor",
          "1 21 donor",
          "1 22 donor",
          "1 23 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "1 8 donor",
          "5 3 24 26 28 30 rings",
          "5 4 25 27 29 31 rings",
          "6 18 20 34 36 38 40 rings",
          "6 19 21 35 37 39 41 rings"
        }
      }
    },
    count {
      heavy-atom 41,
      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 6
    }
  }
}