PC-Compounds ::= {
  {
    id {
      id cid 50886708
    },
    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
      },
      element {
        br,
        s,
        o,
        o,
        n,
        n,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        26
      },
      aid2 {
        12,
        17,
        18,
        7,
        11,
        9,
        21,
        17,
        19,
        27,
        9,
        12,
        10,
        14,
        15,
        10,
        28,
        13,
        29,
        30,
        14,
        20,
        31,
        32,
        33,
        16,
        34,
        17,
        27,
        19,
        22,
        23,
        35,
        36,
        37,
        26,
        38,
        39,
        24,
        40,
        25,
        41,
        25,
        42,
        43,
        44,
        45,
        46
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        triple,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 15,
        ltop 8,
        lbottom 34,
        right 16,
        rtop 17,
        rbottom 27,
        parity same,
        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
        },
        conformers {
          {
            x {
              { -35253, 10, -4 },
              { 34186, 10, -4 },
              { -38485, 10, -4 },
              { -19726, 10, -4 },
              { 19875, 10, -4 },
              { 46751, 10, -4 },
              { -26039, 10, -4 },
              { -479, 10, -4 },
              { -16601, 10, -4 },
              { -3821, 10, -4 },
              { -40416, 10, -4 },
              { -22697, 10, -4 },
              { -54872, 10, -4 },
              { -9917, 10, -4 },
              { 12986, 10, -4 },
              { 24656, 10, -4 },
              { 25395, 10, -4 },
              { 3045, 10, -3 },
              { 22686, 10, -4 },
              { -57644, 10, -4 },
              { -11922, 10, -4 },
              { 34123, 10, -4 },
              { 18464, 10, -4 },
              { 29814, 10, -4 },
              { 22085, 10, -4 },
              { -20427, 10, -4 },
              { 36828, 10, -4 },
              { 3387, 10, -4 },
              { -33677, 10, -4 },
              { -38119, 10, -4 },
              { -57181, 10, -4 },
              { -61567, 10, -4 },
              { -7274, 10, -4 },
              { 1329, 10, -3 },
              { -68098, 10, -4 },
              { -51319, 10, -4 },
              { -55759, 10, -4 },
              { -3265, 10, -4 },
              { -8346, 10, -4 },
              { 40154, 10, -4 },
              { 12418, 10, -4 },
              { 32546, 10, -4 },
              { 18821, 10, -4 },
              { -14705, 10, -4 },
              { -29223, 10, -4 },
              { -24117, 10, -4 }
            },
            y {
              { -26662, 10, -4 },
              { 2401, 10, -4 },
              { -5246, 10, -4 },
              { 2973, 10, -4 },
              { 68, 10, -4 },
              { -34768, 10, -4 },
              { -10837, 10, -4 },
              { -22016, 10, -4 },
              { -66, 10, -2 },
              { -12189, 10, -4 },
              { 6388, 10, -4 },
              { -20663, 10, -4 },
              { 10925, 10, -4 },
              { -26253, 10, -4 },
              { -27913, 10, -4 },
              { -20686, 10, -4 },
              { -6685, 10, -4 },
              { 16827, 10, -4 },
              { 1357, 10, -3 },
              { 23415, 10, -4 },
              { 14911, 10, -4 },
              { 30074, 10, -4 },
              { 23956, 10, -4 },
              { 40161, 10, -4 },
              { 37165, 10, -4 },
              { 26436, 10, -4 },
              { -28751, 10, -4 },
              { -902, 10, -3 },
              { 14343, 10, -4 },
              { 4193, 10, -4 },
              { 12799, 10, -4 },
              { 2838, 10, -4 },
              { -33917, 10, -4 },
              { -38741, 10, -4 },
              { 2645, 10, -3 },
              { 31728, 10, -4 },
              { 21642, 10, -4 },
              { 13609, 10, -4 },
              { 1712, 10, -3 },
              { 32488, 10, -4 },
              { 21727, 10, -4 },
              { 50482, 10, -4 },
              { 45143, 10, -4 },
              { 35755, 10, -4 },
              { 27749, 10, -4 },
              { 24471, 10, -4 }
            },
            z {
              { 20084, 10, -4 },
              { -10292, 10, -4 },
              { -2234, 10, -4 },
              { -20642, 10, -4 },
              { 11037, 10, -4 },
              { -829, 10, -4 },
              { -2111, 10, -4 },
              { -2185, 10, -4 },
              { -11467, 10, -4 },
              { -11504, 10, -4 },
              { 5772, 10, -4 },
              { 7208, 10, -4 },
              { 4445, 10, -4 },
              { 7171, 10, -4 },
              { -225, 10, -3 },
              { -538, 10, -4 },
              { 1228, 10, -4 },
              { -162, 10, -3 },
              { 9543, 10, -4 },
              { 12617, 10, -4 },
              { -20463, 10, -4 },
              { -4487, 10, -4 },
              { 18123, 10, -4 },
              { 4165, 10, -4 },
              { 15328, 10, -4 },
              { -25362, 10, -4 },
              { -737, 10, -4 },
              { -19005, 10, -4 },
              { 2386, 10, -4 },
              { 16261, 10, -4 },
              { -611, 10, -3 },
              { 761, 10, -3 },
              { 14431, 10, -4 },
              { -3308, 10, -4 },
              { 11481, 10, -4 },
              { 9342, 10, -4 },
              { 23254, 10, -4 },
              { -27047, 10, -4 },
              { -10327, 10, -4 },
              { -13186, 10, -4 },
              { 26869, 10, -4 },
              { 2126, 10, -4 },
              { 21943, 10, -4 },
              { -25442, 10, -4 },
              { -18976, 10, -4 },
              { -35482, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "0308783400000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 784303, 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 { 45749, 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 17906751541367607626",
                  "12156800 1 16763453859822260948",
                  "12173636 292 17765147658992008758",
                  "12633257 1 18261382330695080795",
                  "12788726 201 17547272421147662466",
                  "13140716 1 18260275135566581699",
                  "13878862 14 18265314150438924693",
                  "13965767 371 18189601908113861024",
                  "14279260 333 17558013864067892396",
                  "151778 21 18411417340677483156",
                  "15238133 3 18198072369331361414",
                  "15295992 7 18409453565992741259",
                  "15475509 84 16534548437248796449",
                  "21475661 188 18342460309927803273",
                  "21860390 5 17916313740295776351",
                  "21864079 5 18199746027886862593",
                  "23536364 44 18268447758804322846",
                  "238 59 18051935295541689782",
                  "350125 39 18117003186587332743",
                  "3797600 57 16083616122743156036",
                  "5252454 2 18337669840449166148",
                  "6086070 43 18272378550858829623",
                  "6287921 2 17687192301762917036",
                  "6442390 28 17618794990967180930",
                  "7226269 152 17759781669214782314"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 54374, 10, -2 },
                  { 952, 10, -2 },
                  { 53, 10, -1 },
                  { 189, 10, -2 },
                  { 818, 10, -2 },
                  { 92, 10, -2 },
                  { 52, 10, -2 },
                  { 342, 10, -2 },
                  { -279, 10, -2 },
                  { -413, 10, -2 },
                  { -126, 10, -2 },
                  { 116, 10, -2 },
                  { 128, 10, -2 },
                  { 188, 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 { 1134967, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3145, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              95,
              83,
              89,
              129,
              137,
              115,
              110,
              103,
              80,
              118,
              78,
              87,
              102,
              88,
              132,
              92,
              3,
              119,
              57,
              71,
              114,
              51,
              70,
              48,
              22,
              54,
              52,
              55,
              111,
              36,
              93,
              26,
              96,
              130,
              97,
              139,
              121,
              82,
              101,
              135,
              53,
              30,
              20,
              105,
              41,
              91,
              74,
              49,
              81,
              106,
              84,
              75,
              127,
              104,
              126,
              116,
              77,
              100,
              76,
              44,
              45,
              107,
              63,
              37,
              66,
              68,
              9,
              29,
              43,
              24,
              65,
              38,
              8,
              27,
              90,
              73,
              62,
              46,
              99,
              124,
              61,
              117,
              28,
              7,
              34,
              23,
              131,
              64,
              25,
              1,
              32,
              59,
              21,
              108,
              136,
              11,
              4,
              67,
              50,
              120,
              98,
              134,
              123,
              109,
              5,
              13,
              128,
              16,
              133,
              17,
              138,
              12,
              14,
              15,
              56,
              86,
              47,
              85,
              60,
              18,
              113,
              39,
              58,
              122,
              40,
              112,
              42,
              6,
              140,
              33,
              94,
              69,
              31,
              19,
              79,
              35,
              72,
              10,
              125,
              141
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "31",
          "1 -0.11",
          "10 -0.15",
          "11 0.28",
          "12 0.11",
          "14 -0.15",
          "15 -0.18",
          "16 0.11",
          "17 0.33",
          "18 0.04",
          "19 0.23",
          "2 -0.08",
          "21 0.28",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "27 0.49",
          "28 0.15",
          "3 -0.36",
          "33 0.15",
          "34 0.15",
          "4 -0.36",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "5 -0.57",
          "6 -0.56",
          "7 0.08",
          "8 0.03",
          "9 0.08"
        }
      },
      {
        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 {
          "9",
          "1 1 hydrophobe",
          "1 20 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "5 2 5 17 18 19 rings",
          "6 18 19 22 23 24 25 rings",
          "6 7 8 9 10 12 14 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}