PC-Compounds ::= {
  {
    id {
      id cid 9552071
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        19
      },
      aid2 {
        5,
        46,
        6,
        47,
        8,
        12,
        30,
        9,
        13,
        31,
        16,
        17,
        8,
        9,
        10,
        11,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        14,
        16,
        32,
        15,
        17,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        18,
        19,
        40,
        41,
        42,
        43,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 3,
        top 16,
        bottom 14,
        below 32,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 4,
        top 17,
        bottom 15,
        below 33,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 5,
        ltop -1,
        lbottom 1,
        right 16,
        rtop 18,
        rbottom 12,
        parity opposite,
        type planar
      },
      planar {
        left 6,
        ltop -1,
        lbottom 2,
        right 17,
        rtop 19,
        rbottom 13,
        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
        },
        conformers {
          {
            x {
              { -14998, 10, -4 },
              { 15667, 10, -4 },
              { -14612, 10, -4 },
              { 14276, 10, -4 },
              { -15149, 10, -4 },
              { 15445, 10, -4 },
              { -125, 10, -4 },
              { -12964, 10, -4 },
              { 12817, 10, -4 },
              { 12, 10, -3 },
              { -481, 10, -4 },
              { -26509, 10, -4 },
              { 26295, 10, -4 },
              { -28649, 10, -4 },
              { 28232, 10, -4 },
              { -24884, 10, -4 },
              { 25073, 10, -4 },
              { -34701, 10, -4 },
              { 35146, 10, -4 },
              { -21696, 10, -4 },
              { -12616, 10, -4 },
              { 21501, 10, -4 },
              { 12687, 10, -4 },
              { -3, 10, -2 },
              { 922, 10, -3 },
              { -8448, 10, -4 },
              { -9677, 10, -4 },
              { 7977, 10, -4 },
              { 79, 10, -4 },
              { -15324, 10, -4 },
              { 14704, 10, -4 },
              { -35357, 10, -4 },
              { 35095, 10, -4 },
              { -37302, 10, -4 },
              { -30447, 10, -4 },
              { -19981, 10, -4 },
              { 3699, 10, -3 },
              { 29743, 10, -4 },
              { 19591, 10, -4 },
              { -29326, 10, -4 },
              { -40965, 10, -4 },
              { -41114, 10, -4 },
              { 29988, 10, -4 },
              { 41273, 10, -4 },
              { 41668, 10, -4 },
              { -7307, 10, -4 },
              { 8016, 10, -4 }
            },
            y {
              { 24534, 10, -4 },
              { 24013, 10, -4 },
              { -6948, 10, -4 },
              { -6859, 10, -4 },
              { 17792, 10, -4 },
              { 17538, 10, -4 },
              { -24806, 10, -4 },
              { -16079, 10, -4 },
              { -16222, 10, -4 },
              { -3402, 10, -3 },
              { -33826, 10, -4 },
              { 1261, 10, -4 },
              { 1193, 10, -4 },
              { 10416, 10, -4 },
              { 10587, 10, -4 },
              { 92, 10, -2 },
              { 8864, 10, -4 },
              { 702, 10, -3 },
              { 6341, 10, -4 },
              { -22729, 10, -4 },
              { -1069, 10, -3 },
              { -22947, 10, -4 },
              { -10987, 10, -4 },
              { -28318, 10, -4 },
              { -40123, 10, -4 },
              { -40857, 10, -4 },
              { -39776, 10, -4 },
              { -40801, 10, -4 },
              { -28007, 10, -4 },
              { -12235, 10, -4 },
              { -11964, 10, -4 },
              { -5162, 10, -4 },
              { -5333, 10, -4 },
              { 16936, 10, -4 },
              { 4604, 10, -4 },
              { 16883, 10, -4 },
              { 16983, 10, -4 },
              { 4957, 10, -4 },
              { 17177, 10, -4 },
              { 535, 10, -3 },
              { -1716, 10, -4 },
              { 15824, 10, -4 },
              { 4514, 10, -4 },
              { -2409, 10, -4 },
              { 15061, 10, -4 },
              { 30379, 10, -4 },
              { 2996, 10, -3 }
            },
            z {
              { 16856, 10, -4 },
              { -17419, 10, -4 },
              { -10473, 10, -4 },
              { 10564, 10, -4 },
              { 463, 10, -3 },
              { -5051, 10, -4 },
              { 6, 10, -3 },
              { 803, 10, -4 },
              { -549, 10, -4 },
              { 12448, 10, -4 },
              { -1247, 10, -3 },
              { -8785, 10, -4 },
              { 8999, 10, -4 },
              { -2076, 10, -3 },
              { 20824, 10, -4 },
              { 4105, 10, -4 },
              { -4095, 10, -4 },
              { 15437, 10, -4 },
              { -15128, 10, -4 },
              { 1316, 10, -4 },
              { 10333, 10, -4 },
              { -773, 10, -4 },
              { -10171, 10, -4 },
              { 21788, 10, -4 },
              { 12658, 10, -4 },
              { 12432, 10, -4 },
              { -12797, 10, -4 },
              { -12521, 10, -4 },
              { -21731, 10, -4 },
              { -19153, 10, -4 },
              { 19372, 10, -4 },
              { -7923, 10, -4 },
              { 85, 10, -2 },
              { -19134, 10, -4 },
              { -29869, 10, -4 },
              { -22554, 10, -4 },
              { 19274, 10, -4 },
              { 30099, 10, -4 },
              { 2226, 10, -3 },
              { 24811, 10, -4 },
              { 13479, 10, -4 },
              { 16385, 10, -4 },
              { -24594, 10, -4 },
              { -12823, 10, -4 },
              { -16109, 10, -4 },
              { 15766, 10, -4 },
              { -16646, 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 "0091C0C700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 378041, 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 { 4567, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10382601 240 17976546005273088010",
                  "12592029 89 18187631489161678365",
                  "12633257 1 16516515582827512681",
                  "14713325 29 17903112080749833470",
                  "15775835 57 17917993828380707817",
                  "18219364 16 18115025208281997903",
                  "18981168 100 18410300206756453223",
                  "20645476 183 18042116712350352670",
                  "21524375 3 18410849962576018731",
                  "22802520 49 17774452697170255370",
                  "23419403 2 15748299895286514651",
                  "23557571 272 17625531664118321234",
                  "3797600 57 17896903129364559521",
                  "539174 4 18125722279667985857",
                  "6992083 37 18044347570394210722",
                  "81228 2 17978505669684969299"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 35935, 10, -2 },
                  { 519, 10, -2 },
                  { 361, 10, -2 },
                  { 199, 10, -2 },
                  { 4, 10, -2 },
                  { 308, 10, -2 },
                  { 1, 10, -2 },
                  { -349, 10, -2 },
                  { 7, 10, -2 },
                  { -4, 10, -2 },
                  { -3, 10, -2 },
                  { 1, 10, -2 },
                  { -81, 10, -2 },
                  { -54, 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 { 681917, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2228, 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,
              42,
              108,
              6,
              97,
              83,
              31,
              46,
              77,
              19,
              91,
              75,
              95,
              49,
              30,
              51,
              105,
              70,
              59,
              107,
              40,
              48,
              81,
              82,
              28,
              54,
              109,
              88,
              53,
              104,
              26,
              43,
              44,
              50,
              92,
              10,
              101,
              61,
              13,
              66,
              96,
              55,
              80,
              25,
              110,
              36,
              103,
              12,
              94,
              33,
              45,
              37,
              63,
              90,
              27,
              71,
              86,
              15,
              52,
              29,
              58,
              89,
              72,
              62,
              74,
              78,
              32,
              73,
              24,
              67,
              84,
              5,
              69,
              85,
              34,
              57,
              106,
              22,
              79,
              60,
              111,
              39,
              100,
              56,
              93,
              20,
              14,
              98,
              112,
              99,
              8,
              65,
              102,
              47,
              18,
              87,
              38,
              68,
              23,
              41,
              64,
              76,
              21,
              4,
              17,
              3,
              11,
              16,
              2,
              35,
              7,
              9
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "18",
          "1 -0.34",
          "12 0.33",
          "13 0.33",
          "16 0.33",
          "17 0.33",
          "18 0.06",
          "19 0.06",
          "2 -0.34",
          "3 -0.9",
          "30 0.36",
          "31 0.36",
          "4 -0.9",
          "46 0.4",
          "47 0.4",
          "5 -0.51",
          "6 -0.51",
          "8 0.27",
          "9 0.27"
        }
      },
      {
        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 { 8, 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 anion",
          "1 2 anion",
          "1 3 cation",
          "1 3 donor",
          "1 4 cation",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "3 7 10 11 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 2,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}