PC-Compounds ::= {
  {
    id {
      id cid 14190
    },
    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
      },
      element {
        s,
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        2,
        13,
        14,
        15,
        41,
        16,
        42,
        19,
        43,
        20,
        44,
        17,
        21,
        18,
        22,
        11,
        13,
        21,
        12,
        14,
        22,
        15,
        19,
        16,
        20,
        25,
        26,
        27,
        28,
        17,
        18,
        23,
        24,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -9782, 10, -4 },
              { 9882, 10, -4 },
              { -55101, 10, -4 },
              { 54953, 10, -4 },
              { -24183, 10, -4 },
              { 2413, 10, -3 },
              { -54141, 10, -4 },
              { 54215, 10, -4 },
              { -31527, 10, -4 },
              { 31694, 10, -4 },
              { -36371, 10, -4 },
              { 36316, 10, -4 },
              { -16943, 10, -4 },
              { 16988, 10, -4 },
              { -50089, 10, -4 },
              { 50018, 10, -4 },
              { -58475, 10, -4 },
              { 5847, 10, -3 },
              { -26898, 10, -4 },
              { 26774, 10, -4 },
              { -40744, 10, -4 },
              { 40831, 10, -4 },
              { -73292, 10, -4 },
              { 73273, 10, -4 },
              { -1143, 10, -3 },
              { -15393, 10, -4 },
              { 115, 10, -2 },
              { 15574, 10, -4 },
              { -17483, 10, -4 },
              { -31224, 10, -4 },
              { 17268, 10, -4 },
              { 30638, 10, -4 },
              { -3761, 10, -3 },
              { 37739, 10, -4 },
              { -76364, 10, -4 },
              { -78412, 10, -4 },
              { -76697, 10, -4 },
              { 76178, 10, -4 },
              { 78504, 10, -4 },
              { 76632, 10, -4 },
              { -64795, 10, -4 },
              { 48591, 10, -4 },
              { -18111, 10, -4 },
              { 32513, 10, -4 }
            },
            y {
              { 19863, 10, -4 },
              { 19766, 10, -4 },
              { -14466, 10, -4 },
              { -14516, 10, -4 },
              { -24421, 10, -4 },
              { -24461, 10, -4 },
              { 1172, 10, -3 },
              { 11729, 10, -4 },
              { 5286, 10, -4 },
              { 5254, 10, -4 },
              { -4012, 10, -4 },
              { -4045, 10, -4 },
              { 7255, 10, -4 },
              { 7241, 10, -4 },
              { -5453, 10, -4 },
              { -5485, 10, -4 },
              { 2578, 10, -4 },
              { 2568, 10, -4 },
              { -12444, 10, -4 },
              { -125, 10, -2 },
              { 12839, 10, -4 },
              { 12845, 10, -4 },
              { 1433, 10, -4 },
              { 1425, 10, -4 },
              { -2163, 10, -4 },
              { 10545, 10, -4 },
              { -2199, 10, -4 },
              { 10555, 10, -4 },
              { -7397, 10, -4 },
              { -15151, 10, -4 },
              { -7521, 10, -4 },
              { -15108, 10, -4 },
              { 20276, 10, -4 },
              { 2029, 10, -3 },
              { 382, 10, -3 },
              { 8459, 10, -4 },
              { -8633, 10, -4 },
              { 3705, 10, -4 },
              { 8443, 10, -4 },
              { -868, 10, -3 },
              { -14299, 10, -4 },
              { -21705, 10, -4 },
              { -29698, 10, -4 },
              { -27886, 10, -4 }
            },
            z {
              { 3093, 10, -4 },
              { -2856, 10, -4 },
              { 14129, 10, -4 },
              { -14234, 10, -4 },
              { 4285, 10, -4 },
              { -4082, 10, -4 },
              { -11245, 10, -4 },
              { 11087, 10, -4 },
              { -561, 10, -3 },
              { 5652, 10, -4 },
              { 3524, 10, -4 },
              { -3482, 10, -4 },
              { -7899, 10, -4 },
              { 8093, 10, -4 },
              { 5281, 10, -4 },
              { -5362, 10, -4 },
              { -2277, 10, -4 },
              { 2101, 10, -4 },
              { 11438, 10, -4 },
              { -11288, 10, -4 },
              { -12681, 10, -4 },
              { 12644, 10, -4 },
              { -785, 10, -4 },
              { 475, 10, -4 },
              { -6998, 10, -4 },
              { -18253, 10, -4 },
              { 7289, 10, -4 },
              { 18459, 10, -4 },
              { 13756, 10, -4 },
              { 21138, 10, -4 },
              { -13351, 10, -4 },
              { -21198, 10, -4 },
              { -19945, 10, -4 },
              { 19911, 10, -4 },
              { 9448, 10, -4 },
              { -7454, 10, -4 },
              { -3418, 10, -4 },
              { -983, 10, -3 },
              { 7057, 10, -4 },
              { 3015, 10, -4 },
              { 14231, 10, -4 },
              { -15642, 10, -4 },
              { 9749, 10, -4 },
              { -546, 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 "0000376E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 582897, 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 { 55823, 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 {
                  "10 15 18337382829887377728",
                  "11112241 14 17559375058565462249",
                  "11524674 6 18272085024457198103",
                  "12166972 35 13901900141958048723",
                  "12236239 1 15698282209158318986",
                  "12516196 113 18131066043349223576",
                  "12788726 201 18268420257422559057",
                  "12838862 33 18338781373415817216",
                  "13402501 40 18410575088963567811",
                  "13533116 47 17489868223950235515",
                  "13685833 64 18413952789153607081",
                  "13914758 101 16917073222857210169",
                  "14251751 18 18113903792473986445",
                  "14386348 63 18410576188469699977",
                  "14617045 38 18333731303825201867",
                  "14840074 17 17632574954964131149",
                  "15183329 4 18334010571162342569",
                  "15537594 2 17917987274302662934",
                  "18608769 82 18260552260020691395",
                  "21033650 10 16590001399636248372",
                  "21521721 280 17988639740447938080",
                  "21623969 137 18272934924911008414",
                  "2215653 11 18410849954650177037",
                  "22224240 67 18059847403191103112",
                  "23559900 14 18337386145064488689",
                  "239999 70 18409164424921120968",
                  "2871803 45 18342174423966762880",
                  "3004659 81 17822012029490499764",
                  "3383291 50 18260832644239363043",
                  "345986 75 17131265732140410115",
                  "4325135 7 18113903810055224204",
                  "437815 12 18412262857162382537",
                  "508706 21 18335416932650443355",
                  "5104073 3 17987795186526180832",
                  "59755656 215 18409729539158231746"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 46817, 10, -2 },
                  { 1925, 10, -2 },
                  { 2, 10, 0 },
                  { 121, 10, -2 },
                  { 5, 10, -2 },
                  { 47, 10, -2 },
                  { 0, 10, 0 },
                  { 155, 10, -2 },
                  { -1, 10, -1 },
                  { -1, 10, -2 },
                  { 1, 10, -2 },
                  { 1, 10, -2 },
                  { 7, 10, -2 },
                  { 257, 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 { 959395, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2762, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              137,
              52,
              42,
              168,
              71,
              118,
              114,
              99,
              57,
              70,
              135,
              4,
              123,
              31,
              80,
              108,
              104,
              67,
              5,
              162,
              89,
              2,
              83,
              164,
              58,
              187,
              68,
              183,
              171,
              74,
              90,
              47,
              138,
              109,
              41,
              184,
              179,
              127,
              17,
              81,
              95,
              152,
              142,
              139,
              87,
              46,
              96,
              48,
              13,
              163,
              170,
              20,
              45,
              61,
              149,
              158,
              133,
              167,
              119,
              144,
              25,
              190,
              21,
              132,
              107,
              73,
              53,
              7,
              157,
              101,
              12,
              131,
              140,
              24,
              180,
              92,
              124,
              148,
              3,
              14,
              9,
              145,
              150,
              175,
              34,
              19,
              120,
              56,
              62,
              153,
              49,
              169,
              141,
              117,
              116,
              32,
              55,
              30,
              84,
              88,
              174,
              85,
              78,
              63,
              100,
              165,
              44,
              147,
              97,
              185,
              125,
              60,
              65,
              43,
              79,
              186,
              181,
              105,
              113,
              54,
              110,
              121,
              115,
              102,
              91,
              126,
              66,
              39,
              160,
              75,
              122,
              98,
              129,
              166,
              16,
              182,
              82,
              188,
              128,
              10,
              76,
              72,
              106,
              134,
              28,
              178,
              77,
              40,
              15,
              22,
              146,
              155,
              51,
              130,
              6,
              69,
              29,
              177,
              156,
              35,
              151,
              154,
              143,
              38,
              103,
              27,
              23,
              159,
              172,
              33,
              11,
              189,
              112,
              18,
              37,
              8,
              64,
              86,
              93,
              173,
              94,
              26,
              136,
              36,
              176,
              161,
              59,
              50,
              111
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "30",
          "1 -0.23",
          "10 -0.14",
          "11 -0.14",
          "12 -0.14",
          "13 0.37",
          "14 0.37",
          "15 0.08",
          "16 0.08",
          "17 0.17",
          "18 0.17",
          "19 0.42",
          "2 -0.23",
          "20 0.42",
          "21 0.16",
          "22 0.16",
          "23 0.14",
          "24 0.14",
          "3 -0.53",
          "33 0.15",
          "34 0.15",
          "4 -0.53",
          "41 0.45",
          "42 0.45",
          "43 0.4",
          "44 0.4",
          "5 -0.68",
          "6 -0.68",
          "7 -0.62",
          "8 -0.62",
          "9 -0.14"
        }
      },
      {
        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 { 7, 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 {
          "11",
          "1 3 donor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 8 acceptor",
          "4 1 2 13 14 hydrophobe",
          "6 7 9 11 15 17 21 rings",
          "6 8 10 12 16 18 22 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 5
    }
  }
}