PC-Compounds ::= {
  {
    id {
      id cid 6443013
    },
    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
      },
      element {
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20
      },
      aid2 {
        13,
        52,
        21,
        53,
        21,
        5,
        6,
        22,
        23,
        7,
        24,
        25,
        8,
        26,
        27,
        12,
        28,
        29,
        15,
        30,
        31,
        10,
        11,
        32,
        33,
        13,
        34,
        35,
        14,
        36,
        37,
        16,
        38,
        39,
        17,
        40,
        18,
        41,
        42,
        21,
        43,
        44,
        19,
        45,
        20,
        46,
        47,
        48,
        49,
        20,
        50,
        51
      },
      order {
        single,
        single,
        single,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 1,
        top 10,
        bottom 17,
        below 40,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 16,
        ltop 12,
        lbottom 45,
        right 19,
        rtop 20,
        rbottom 50,
        parity same,
        type planar
      },
      planar {
        left 17,
        ltop 13,
        lbottom 46,
        right 20,
        rtop 51,
        rbottom 19,
        parity opposite,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 51607, 10, -4 },
              { -81388, 10, -4 },
              { -70396, 10, -4 },
              { -32082, 10, -4 },
              { -23167, 10, -4 },
              { -4294, 10, -3 },
              { -12103, 10, -4 },
              { -51644, 10, -4 },
              { 50142, 10, -4 },
              { 45731, 10, -4 },
              { 54656, 10, -4 },
              { -3397, 10, -4 },
              { 40921, 10, -4 },
              { 58376, 10, -4 },
              { -627, 10, -2 },
              { 7259, 10, -4 },
              { 36295, 10, -4 },
              { 62872, 10, -4 },
              { 19597, 10, -4 },
              { 23955, 10, -4 },
              { -71595, 10, -4 },
              { -36737, 10, -4 },
              { -25938, 10, -4 },
              { -18669, 10, -4 },
              { -29281, 10, -4 },
              { -38295, 10, -4 },
              { -49208, 10, -4 },
              { -5926, 10, -4 },
              { -16595, 10, -4 },
              { -56104, 10, -4 },
              { -45417, 10, -4 },
              { 5835, 10, -3 },
              { 41812, 10, -4 },
              { 37701, 10, -4 },
              { 54225, 10, -4 },
              { 63258, 10, -4 },
              { 46616, 10, -4 },
              { -9673, 10, -4 },
              { 619, 10, -4 },
              { 3296, 10, -3 },
              { 49763, 10, -4 },
              { 66429, 10, -4 },
              { -58265, 10, -4 },
              { -6894, 10, -3 },
              { 4662, 10, -4 },
              { 43566, 10, -4 },
              { 54914, 10, -4 },
              { 65486, 10, -4 },
              { 71672, 10, -4 },
              { 2669, 10, -3 },
              { 16985, 10, -4 },
              { 59118, 10, -4 },
              { -87341, 10, -4 }
            },
            y {
              { 11192, 10, -4 },
              { -25855, 10, -4 },
              { -24936, 10, -4 },
              { 9718, 10, -4 },
              { 19628, 10, -4 },
              { 3991, 10, -4 },
              { 25107, 10, -4 },
              { -6165, 10, -4 },
              { -16748, 10, -4 },
              { -4106, 10, -4 },
              { -28055, 10, -4 },
              { 35268, 10, -4 },
              { 6955, 10, -4 },
              { -40915, 10, -4 },
              { -11643, 10, -4 },
              { 40879, 10, -4 },
              { 18974, 10, -4 },
              { -51762, 10, -4 },
              { 35716, 10, -4 },
              { 24144, 10, -4 },
              { -21389, 10, -4 },
              { 14713, 10, -4 },
              { 1539, 10, -4 },
              { 14689, 10, -4 },
              { 27912, 10, -4 },
              { -827, 10, -4 },
              { 12154, 10, -4 },
              { 1679, 10, -3 },
              { 29827, 10, -4 },
              { -1436, 10, -4 },
              { -14426, 10, -4 },
              { -14306, 10, -4 },
              { -20325, 10, -4 },
              { -67, 10, -2 },
              { -505, 10, -4 },
              { -24614, 10, -4 },
              { -30227, 10, -4 },
              { 43661, 10, -4 },
              { 31018, 10, -4 },
              { 3115, 10, -4 },
              { -44522, 10, -4 },
              { -38881, 10, -4 },
              { -1681, 10, -3 },
              { -3397, 10, -4 },
              { 49509, 10, -4 },
              { 23646, 10, -4 },
              { -54231, 10, -4 },
              { -6087, 10, -3 },
              { -48562, 10, -4 },
              { 40374, 10, -4 },
              { 19173, 10, -4 },
              { 13714, 10, -4 },
              { -32233, 10, -4 }
            },
            z {
              { -14843, 10, -4 },
              { -7992, 10, -4 },
              { 11914, 10, -4 },
              { 3703, 10, -4 },
              { -3799, 10, -4 },
              { -5422, 10, -4 },
              { 5238, 10, -4 },
              { 1988, 10, -4 },
              { -44, 10, -2 },
              { 3083, 10, -4 },
              { 4904, 10, -4 },
              { -2179, 10, -4 },
              { -6416, 10, -4 },
              { -249, 10, -3 },
              { -7022, 10, -4 },
              { 6793, 10, -4 },
              { 1338, 10, -4 },
              { 7183, 10, -4 },
              { 7807, 10, -4 },
              { 328, 10, -4 },
              { 284, 10, -4 },
              { 12286, 10, -4 },
              { 7662, 10, -4 },
              { -12498, 10, -4 },
              { -7581, 10, -4 },
              { -14113, 10, -4 },
              { -9215, 10, -4 },
              { 8851, 10, -4 },
              { 1407, 10, -3 },
              { 10829, 10, -4 },
              { 5642, 10, -4 },
              { -11253, 10, -4 },
              { -10578, 10, -4 },
              { 10098, 10, -4 },
              { 9035, 10, -4 },
              { 10781, 10, -4 },
              { 12047, 10, -4 },
              { -546, 10, -3 },
              { -11432, 10, -4 },
              { -12889, 10, -4 },
              { -8227, 10, -4 },
              { -9641, 10, -4 },
              { -15606, 10, -4 },
              { -10645, 10, -4 },
              { 12868, 10, -4 },
              { 7955, 10, -4 },
              { 14284, 10, -4 },
              { 1707, 10, -4 },
              { 12853, 10, -4 },
              { 14595, 10, -4 },
              { -6328, 10, -4 },
              { -9201, 10, -4 },
              { -3507, 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 "0062500500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 94767, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 35577, 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 {
                  "10319688 140 18337392772246661484",
                  "11409948 35 18411132572758387183",
                  "11463208 1 18045227296115281867",
                  "117089 54 18339366262326697158",
                  "11761917 116 18339086965716103222",
                  "13911852 28 18411698790200920589",
                  "13955234 65 17913203449566954249",
                  "14344974 204 17980759338749178702",
                  "14429380 30 18339079260037910150",
                  "14866123 147 18125725578441084257",
                  "14919807 6 17968638469009059741",
                  "15019793 15 17908420599956151639",
                  "15152005 1 18340767035703631430",
                  "15475509 35 18129940199314080784",
                  "17492 89 18338515227921775624",
                  "20165401 70 18127971013450366343",
                  "20843269 155 18194118517745498578",
                  "21362267 20 17473540249854323778",
                  "21585483 132 17915161641606205503",
                  "229767 8 18338802212692693678",
                  "23523788 1 18125125374241200280",
                  "23524908 199 18339065108996071671",
                  "2748736 6 8934713358053545619",
                  "2835820 82 18411136983220535419",
                  "3472631 163 10881670322096782065",
                  "7970288 3 18412260619040757380",
                  "9980921 52 17843941836895120199"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 41456, 10, -2 },
                  { 2267, 10, -2 },
                  { 722, 10, -2 },
                  { 95, 10, -2 },
                  { 2648, 10, -2 },
                  { 295, 10, -2 },
                  { -5, 10, -2 },
                  { 3992, 10, -2 },
                  { -123, 10, -2 },
                  { -886, 10, -2 },
                  { 166, 10, -2 },
                  { -8, 10, -2 },
                  { 5, 10, -2 },
                  { -106, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 774303, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 258, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              29,
              36,
              7,
              9,
              25,
              5,
              40,
              30,
              39,
              8,
              15,
              47,
              23,
              3,
              59,
              22,
              4,
              32,
              33,
              10,
              14,
              27,
              38,
              11,
              44,
              57,
              34,
              28,
              17,
              12,
              31,
              55,
              41,
              26,
              46,
              53,
              42,
              58,
              54,
              16,
              18,
              45,
              52,
              43,
              20,
              37,
              6,
              51,
              50,
              13,
              24,
              56,
              48,
              49,
              35,
              19,
              21,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "17",
          "1 -0.68",
          "12 0.14",
          "13 0.42",
          "15 0.06",
          "16 -0.29",
          "17 -0.29",
          "19 -0.15",
          "2 -0.65",
          "20 -0.15",
          "21 0.66",
          "3 -0.57",
          "45 0.15",
          "46 0.15",
          "50 0.15",
          "51 0.15",
          "52 0.4",
          "53 0.5"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 14, 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 {
          "7",
          "1 1 acceptor",
          "1 1 donor",
          "1 18 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 2 3 21 anion",
          "4 9 10 11 14 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 2,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}