PC-Compounds ::= {
  {
    id {
      id cid 54034613
    },
    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 {
        o,
        o,
        o,
        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,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        18,
        18,
        18
      },
      aid2 {
        4,
        5,
        17,
        44,
        17,
        5,
        6,
        19,
        7,
        20,
        8,
        21,
        22,
        9,
        23,
        11,
        24,
        25,
        10,
        26,
        12,
        27,
        28,
        17,
        31,
        32,
        13,
        29,
        30,
        14,
        33,
        34,
        15,
        35,
        36,
        16,
        37,
        38,
        18,
        39,
        40,
        41,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        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
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 1,
        top 5,
        bottom 6,
        below 19,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 1,
        top 4,
        bottom 7,
        below 20,
        parity any,
        type tetrahedral
      },
      planar {
        left 7,
        ltop 5,
        lbottom 23,
        right 9,
        rtop 10,
        rbottom 26,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 19405, 10, -4 },
              { 84345, 10, -4 },
              { 73548, 10, -4 },
              { 24415, 10, -4 },
              { 12682, 10, -4 },
              { 37871, 10, -4 },
              { -57, 10, -3 },
              { 49118, 10, -4 },
              { -11763, 10, -4 },
              { -25091, 10, -4 },
              { 62937, 10, -4 },
              { -35884, 10, -4 },
              { -4944, 10, -3 },
              { -59966, 10, -4 },
              { -73713, 10, -4 },
              { -84164, 10, -4 },
              { 73849, 10, -4 },
              { -97578, 10, -4 },
              { 23058, 10, -4 },
              { 14394, 10, -4 },
              { 3807, 10, -3 },
              { 39971, 10, -4 },
              { -1214, 10, -4 },
              { 47111, 10, -4 },
              { 49019, 10, -4 },
              { -11337, 10, -4 },
              { -28233, 10, -4 },
              { -24221, 10, -4 },
              { -37076, 10, -4 },
              { -3257, 10, -3 },
              { 65227, 10, -4 },
              { 63032, 10, -4 },
              { -5277, 10, -3 },
              { -48376, 10, -4 },
              { -60978, 10, -4 },
              { -565, 10, -2 },
              { -77255, 10, -4 },
              { -72667, 10, -4 },
              { -85422, 10, -4 },
              { -80723, 10, -4 },
              { -96702, 10, -4 },
              { -10143, 10, -3 },
              { -104913, 10, -4 },
              { 91477, 10, -4 }
            },
            y {
              { -5669, 10, -4 },
              { -3321, 10, -4 },
              { -1696, 10, -3 },
              { 2541, 10, -4 },
              { 6785, 10, -4 },
              { 8142, 10, -4 },
              { 7514, 10, -4 },
              { -2321, 10, -4 },
              { 12218, 10, -4 },
              { 12822, 10, -4 },
              { 3746, 10, -4 },
              { 4625, 10, -4 },
              { 5041, 10, -4 },
              { -3006, 10, -4 },
              { -3046, 10, -4 },
              { -11293, 10, -4 },
              { -6706, 10, -4 },
              { -11111, 10, -4 },
              { -1, 10, -1 },
              { 14574, 10, -4 },
              { 13277, 10, -4 },
              { 15805, 10, -4 },
              { 3871, 10, -4 },
              { -10045, 10, -4 },
              { -7466, 10, -4 },
              { 15941, 10, -4 },
              { 2332, 10, -3 },
              { 9364, 10, -4 },
              { 8367, 10, -4 },
              { -5807, 10, -4 },
              { 11394, 10, -4 },
              { 845, 10, -3 },
              { 15443, 10, -4 },
              { 1006, 10, -4 },
              { 1074, 10, -4 },
              { -13359, 10, -4 },
              { 7293, 10, -4 },
              { -6981, 10, -4 },
              { -7326, 10, -4 },
              { -21655, 10, -4 },
              { -15315, 10, -4 },
              { -9, 10, -2 },
              { -17056, 10, -4 },
              { -1005, 10, -3 }
            },
            z {
              { 5958, 10, -4 },
              { 7675, 10, -4 },
              { -6927, 10, -4 },
              { -4668, 10, -4 },
              { 3678, 10, -4 },
              { -2011, 10, -4 },
              { -272, 10, -3 },
              { -2222, 10, -4 },
              { 2997, 10, -4 },
              { -3886, 10, -4 },
              { 259, 10, -4 },
              { 3259, 10, -4 },
              { -3883, 10, -4 },
              { 3786, 10, -4 },
              { -2967, 10, -4 },
              { 4556, 10, -4 },
              { -266, 10, -4 },
              { -2617, 10, -4 },
              { -14793, 10, -4 },
              { 11047, 10, -4 },
              { 7686, 10, -4 },
              { -9572, 10, -4 },
              { -12951, 10, -4 },
              { 5312, 10, -4 },
              { -11917, 10, -4 },
              { 13205, 10, -4 },
              { -4348, 10, -4 },
              { -14261, 10, -4 },
              { 13509, 10, -4 },
              { 4081, 10, -4 },
              { -7236, 10, -4 },
              { 10159, 10, -4 },
              { -4858, 10, -4 },
              { -14023, 10, -4 },
              { 13919, 10, -4 },
              { 4874, 10, -4 },
              { -3923, 10, -4 },
              { -13156, 10, -4 },
              { 14695, 10, -4 },
              { 552, 10, -3 },
              { -12687, 10, -4 },
              { -3474, 10, -4 },
              { 2919, 10, -4 },
              { 7369, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "033880B500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 71085, 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 { 2543, 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 {
                  "10 15 12391516377874994613",
                  "106641 1 16774077388524677489",
                  "11463208 3 18272093743684512134",
                  "11638347 137 17632581530949301742",
                  "13073987 5 15769227037325996628",
                  "13885169 127 18411982421715424473",
                  "14123256 10 18040715870665833987",
                  "14251764 18 12607401083320565453",
                  "14251764 46 18410573993751941736",
                  "14344974 52 11819283282831100491",
                  "14729087 3 10159701287847387355",
                  "15461852 350 12396590645865692433",
                  "155225 1 9151181948674162519",
                  "15690457 1 18341893008993058935",
                  "15716309 27 17989204854167960533",
                  "18006028 8 18343302583274693417",
                  "1818759 1 18408610266560104123",
                  "20281389 69 11024112031820289210",
                  "20621476 66 10375865281725165889",
                  "20735858 18 17131835365284301405",
                  "21095086 128 18413670214702172479",
                  "21150785 3 15719110253601938794",
                  "21267235 1 18411420613716732869",
                  "21315763 28 18409731764020174661",
                  "22224240 67 15339116840414745613",
                  "23035841 295 18273496779922049765",
                  "232437 2 18343585153230434495",
                  "246663 6 18412265038815254127",
                  "33532 11 18412544280319780862",
                  "33684 2 18040433296319881345",
                  "4325135 7 17385723599733614871",
                  "5283156 175 18407761434624034045",
                  "5758199 1 12823296792872950933",
                  "59682541 35 17703787037365839210",
                  "636775 8 16009038324444592483",
                  "67123 10 18409449202426962796",
                  "8209 1 13912321287586105245"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 35282, 10, -2 },
                  { 3165, 10, -2 },
                  { 124, 10, -2 },
                  { 75, 10, -2 },
                  { 1796, 10, -2 },
                  { 11, 10, -2 },
                  { 0, 10, 0 },
                  { 1746, 10, -2 },
                  { 2, 10, -2 },
                  { 8, 10, -2 },
                  { -8, 10, -2 },
                  { -9, 10, -2 },
                  { 3, 10, -2 },
                  { 37, 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 { 664859, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2192, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              6,
              130,
              24,
              134,
              10,
              29,
              61,
              108,
              89,
              106,
              55,
              49,
              15,
              18,
              83,
              124,
              59,
              75,
              64,
              118,
              56,
              145,
              60,
              87,
              82,
              36,
              112,
              22,
              3,
              143,
              92,
              21,
              79,
              41,
              104,
              30,
              93,
              51,
              73,
              5,
              38,
              142,
              132,
              13,
              33,
              37,
              110,
              85,
              35,
              16,
              102,
              90,
              26,
              109,
              74,
              127,
              144,
              128,
              44,
              4,
              11,
              32,
              19,
              114,
              68,
              20,
              54,
              42,
              58,
              101,
              67,
              117,
              27,
              62,
              2,
              40,
              78,
              34,
              66,
              84,
              116,
              81,
              9,
              48,
              86,
              70,
              91,
              99,
              28,
              7,
              88,
              63,
              23,
              120,
              69,
              131,
              46,
              14,
              50,
              129,
              139,
              77,
              52,
              95,
              126,
              133,
              65,
              111,
              122,
              39,
              119,
              140,
              107,
              17,
              138,
              80,
              100,
              25,
              105,
              113,
              57,
              141,
              115,
              8,
              97,
              47,
              136,
              53,
              43,
              121,
              31,
              125,
              72,
              71,
              96,
              45,
              76,
              98,
              103,
              135,
              123,
              12,
              94,
              137
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "16",
          "1 -0.3",
          "10 0.14",
          "11 0.06",
          "17 0.66",
          "19 0.1",
          "2 -0.65",
          "20 0.1",
          "23 0.15",
          "26 0.15",
          "3 -0.57",
          "4 -0.05",
          "44 0.5",
          "5 0.09",
          "6 0.09",
          "7 -0.19",
          "9 -0.29"
        }
      },
      {
        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 { 116, 10, -1 }
      },
      {
        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 {
          "5",
          "1 1 acceptor",
          "1 18 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 2 3 17 anion"
        }
      }
    },
    count {
      heavy-atom 18,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}