PC-Compounds ::= {
  {
    id {
      id cid 42066914
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      },
      charge {
        {
          aid 3,
          value -1
        },
        {
          aid 6,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        16,
        18,
        19,
        19,
        19,
        20,
        20,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        10,
        11,
        14,
        17,
        17,
        18,
        21,
        21,
        10,
        12,
        14,
        13,
        18,
        36,
        13,
        27,
        12,
        15,
        16,
        17,
        28,
        14,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        19,
        20,
        21,
        37,
        22,
        23,
        24,
        38,
        25,
        39,
        26,
        40,
        26,
        41,
        42
      },
      order {
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 1,
        top 8,
        bottom 13,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 8,
        top 11,
        bottom 17,
        below 28,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 9,
        top 10,
        bottom 14,
        below 29,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 18,
        top 21,
        bottom 20,
        below 37,
        parity counterclockwise,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { -19832, 10, -4 },
              { -14015, 10, -4 },
              { -40139, 10, -4 },
              { -42619, 10, -4 },
              { 14863, 10, -4 },
              { 42362, 10, -4 },
              { 47127, 10, -4 },
              { -27679, 10, -4 },
              { 363, 10, -3 },
              { -21368, 10, -4 },
              { -28469, 10, -4 },
              { -35882, 10, -4 },
              { -9003, 10, -4 },
              { -16702, 10, -4 },
              { -38322, 10, -4 },
              { -1777, 10, -3 },
              { -39943, 10, -4 },
              { 14723, 10, -4 },
              { 26782, 10, -4 },
              { 26914, 10, -4 },
              { 40048, 10, -4 },
              { 3269, 10, -3 },
              { 21257, 10, -4 },
              { 32811, 10, -4 },
              { 2138, 10, -3 },
              { 27156, 10, -4 },
              { -2661, 10, -3 },
              { -45223, 10, -4 },
              { -7584, 10, -4 },
              { -33179, 10, -4 },
              { -45984, 10, -4 },
              { -43525, 10, -4 },
              { -11659, 10, -4 },
              { -22076, 10, -4 },
              { -10954, 10, -4 },
              { 4479, 10, -4 },
              { 26002, 10, -4 },
              { 3714, 10, -3 },
              { 16799, 10, -4 },
              { 37312, 10, -4 },
              { 17002, 10, -4 },
              { 27255, 10, -4 }
            },
            y {
              { -3126, 10, -4 },
              { -11493, 10, -4 },
              { -2729, 10, -4 },
              { 17522, 10, -4 },
              { -20389, 10, -4 },
              { -14062, 10, -4 },
              { -18752, 10, -4 },
              { -12899, 10, -4 },
              { -14685, 10, -4 },
              { -17893, 10, -4 },
              { 8294, 10, -4 },
              { -995, 10, -4 },
              { -21202, 10, -4 },
              { -1476, 10, -3 },
              { 17015, 10, -4 },
              { 17171, 10, -4 },
              { 519, 10, -3 },
              { -14823, 10, -4 },
              { -7504, 10, -4 },
              { 7189, 10, -4 },
              { -14118, 10, -4 },
              { 16524, 10, -4 },
              { 11372, 10, -4 },
              { 30042, 10, -4 },
              { 24889, 10, -4 },
              { 34225, 10, -4 },
              { -26428, 10, -4 },
              { -4524, 10, -4 },
              { -31986, 10, -4 },
              { 22881, 10, -4 },
              { 1098, 10, -3 },
              { 24175, 10, -4 },
              { 22195, 10, -4 },
              { 25171, 10, -4 },
              { 11504, 10, -4 },
              { -9723, 10, -4 },
              { -8213, 10, -4 },
              { 13389, 10, -4 },
              { 4419, 10, -4 },
              { 37311, 10, -4 },
              { 28146, 10, -4 },
              { 44749, 10, -4 }
            },
            z {
              { 23757, 10, -4 },
              { -1856, 10, -3 },
              { -21051, 10, -4 },
              { -10699, 10, -4 },
              { -11672, 10, -4 },
              { -11391, 10, -4 },
              { 10432, 10, -4 },
              { 68, 10, -3 },
              { 7782, 10, -4 },
              { 12933, 10, -4 },
              { 11809, 10, -4 },
              { 1989, 10, -4 },
              { 444, 10, -3 },
              { -7221, 10, -4 },
              { 19654, 10, -4 },
              { 5314, 10, -4 },
              { -11225, 10, -4 },
              { -71, 10, -3 },
              { 5103, 10, -4 },
              { 1369, 10, -4 },
              { 1056, 10, -4 },
              { 9974, 10, -4 },
              { -10675, 10, -4 },
              { 6536, 10, -4 },
              { -14116, 10, -4 },
              { -5509, 10, -4 },
              { 17318, 10, -4 },
              { 6596, 10, -4 },
              { 2986, 10, -4 },
              { 27364, 10, -4 },
              { 24661, 10, -4 },
              { 13222, 10, -4 },
              { 12921, 10, -4 },
              { -777, 10, -4 },
              { -11, 10, -2 },
              { 1662, 10, -3 },
              { 1605, 10, -3 },
              { 1938, 10, -3 },
              { -17711, 10, -4 },
              { 13235, 10, -4 },
              { -23507, 10, -4 },
              { -8191, 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 "0281E3E200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 747331, 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 { 75412, 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 {
                  "10366900 7 16805316665659192343",
                  "10498660 4 18126851735544128784",
                  "10764073 3 9940762224857588111",
                  "11370993 70 18263352745578986909",
                  "11552529 35 13696169426184330345",
                  "11640471 11 18129662031624996926",
                  "12156800 1 16091164999885653656",
                  "12166972 35 18342727512168909459",
                  "12507557 5 18408601465802817186",
                  "12553582 1 18265064535191569744",
                  "12633257 1 18336836285901639176",
                  "12788726 201 17755297869476389098",
                  "13134695 92 18335420137070066398",
                  "13140716 1 18409459088998359146",
                  "13224815 77 18129671922755416008",
                  "13583140 156 17968099698688052763",
                  "14347329 18 16371837436028492742",
                  "14466204 15 18262227803882290402",
                  "15295992 7 17967816024582103723",
                  "1601671 61 18341624681354431022",
                  "17349148 13 18272930496805273811",
                  "17492 89 18339644563428337530",
                  "17980427 23 18131347475882098512",
                  "18981168 100 18189063134251325758",
                  "192875 21 18343294842878157537",
                  "20715895 44 18263907870671765685",
                  "21033648 144 18409164441378219300",
                  "21033648 29 17385718076337282621",
                  "21095088 737 18129094709579763881",
                  "21475661 188 17896025573537059325",
                  "21860390 5 18343304730367536222",
                  "21864079 5 18130243630189429993",
                  "22749437 52 18337952393278233273",
                  "23227448 37 18334853974269929183",
                  "23559900 14 18412539925296315304",
                  "345986 75 17172342314708759546",
                  "4409770 3 17610893492487627598",
                  "474 4 18409163341808374123",
                  "5081480 168 18197523790844824588",
                  "5895379 119 17631466596062343320",
                  "6328613 192 18410860975910921616",
                  "9981440 41 17833261300948286792"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 49374, 10, -2 },
                  { 895, 10, -2 },
                  { 333, 10, -2 },
                  { 186, 10, -2 },
                  { 6, 10, -1 },
                  { 152, 10, -2 },
                  { 5, 10, -2 },
                  { 183, 10, -2 },
                  { -22, 10, -2 },
                  { 302, 10, -2 },
                  { -6, 10, -2 },
                  { -166, 10, -2 },
                  { 17, 10, -2 },
                  { -33, 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 { 1046727, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2761, 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,
              9,
              22,
              21,
              35,
              33,
              23,
              24,
              34,
              41,
              19,
              13,
              31,
              36,
              5,
              12,
              14,
              42,
              20,
              6,
              4,
              10,
              29,
              37,
              39,
              8,
              11,
              27,
              17,
              16,
              7,
              38,
              40,
              25,
              30,
              2,
              26,
              3,
              15,
              18,
              32,
              28
            }
          }
        }
      }
    },
    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 -0.45",
          "10 0.44",
          "11 0.23",
          "12 0.19",
          "13 0.28",
          "14 0.58",
          "17 0.91",
          "18 0.57",
          "19 0.1",
          "2 -0.57",
          "20 -0.14",
          "21 0.91",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "3 -0.9",
          "36 0.37",
          "38 0.15",
          "39 0.15",
          "4 -0.9",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "5 -0.57",
          "6 -0.9",
          "7 -0.9",
          "8 -0.59",
          "9 -0.65"
        }
      },
      {
        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 { 68, 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 {
          "14",
          "1 19 anion",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 9 donor",
          "3 11 15 16 hydrophobe",
          "3 3 4 17 anion",
          "3 6 7 21 anion",
          "4 8 10 13 14 rings",
          "6 20 22 23 24 25 26 rings",
          "7 1 8 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}