PC-Compounds ::= {
  {
    id {
      id cid 44202706
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 2,
          value -1
        },
        {
          aid 5,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24
      },
      aid2 {
        7,
        12,
        5,
        7,
        9,
        10,
        5,
        8,
        11,
        15,
        25,
        8,
        13,
        14,
        11,
        26,
        27,
        12,
        28,
        29,
        30,
        31,
        32,
        33,
        16,
        17,
        15,
        18,
        19,
        21,
        34,
        22,
        35,
        20,
        36,
        23,
        37,
        23,
        38,
        24,
        39,
        24,
        40,
        41,
        25
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        triple,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 3,
        bottom 8,
        below 13,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -795, 10, -4 },
              { -39293, 10, -4 },
              { 544, 10, -4 },
              { -1991, 10, -3 },
              { -30276, 10, -4 },
              { 61086, 10, -4 },
              { 762, 10, -4 },
              { -11067, 10, -4 },
              { -5308, 10, -4 },
              { -6195, 10, -4 },
              { -19159, 10, -4 },
              { -1134, 10, -4 },
              { 14154, 10, -4 },
              { -16113, 10, -4 },
              { -28288, 10, -4 },
              { 1518, 10, -3 },
              { 25296, 10, -4 },
              { -10486, 10, -4 },
              { -35563, 10, -4 },
              { -17925, 10, -4 },
              { 2735, 10, -3 },
              { 37466, 10, -4 },
              { -2978, 10, -3 },
              { 38493, 10, -4 },
              { 5096, 10, -3 },
              { -5673, 10, -4 },
              { 1522, 10, -4 },
              { -171, 10, -2 },
              { -3572, 10, -4 },
              { -21442, 10, -4 },
              { -26954, 10, -4 },
              { 8979, 10, -4 },
              { -7712, 10, -4 },
              { 6811, 10, -4 },
              { 24819, 10, -4 },
              { -1616, 10, -4 },
              { -44468, 10, -4 },
              { -1447, 10, -3 },
              { 28011, 10, -4 },
              { 46067, 10, -4 },
              { -34602, 10, -4 }
            },
            y {
              { 13383, 10, -4 },
              { -227, 10, -4 },
              { 25415, 10, -4 },
              { 7394, 10, -4 },
              { -233, 10, -3 },
              { -19124, 10, -4 },
              { 11806, 10, -4 },
              { 3317, 10, -4 },
              { 26386, 10, -4 },
              { 33665, 10, -4 },
              { 20055, 10, -4 },
              { 27491, 10, -4 },
              { 494, 10, -3 },
              { -9167, 10, -4 },
              { -12694, 10, -4 },
              { -3947, 10, -4 },
              { 7585, 10, -4 },
              { -17384, 10, -4 },
              { -24356, 10, -4 },
              { -29303, 10, -4 },
              { -10186, 10, -4 },
              { 1345, 10, -4 },
              { -32592, 10, -4 },
              { -754, 10, -3 },
              { -13933, 10, -4 },
              { 36858, 10, -4 },
              { 2141, 10, -3 },
              { 32683, 10, -4 },
              { 44254, 10, -4 },
              { 18302, 10, -4 },
              { 26447, 10, -4 },
              { 30887, 10, -4 },
              { 29478, 10, -4 },
              { -6081, 10, -4 },
              { 14486, 10, -4 },
              { -15241, 10, -4 },
              { -27034, 10, -4 },
              { -36542, 10, -4 },
              { -17048, 10, -4 },
              { 3515, 10, -4 },
              { -42128, 10, -4 }
            },
            z {
              { 19023, 10, -4 },
              { -19725, 10, -4 },
              { -1231, 10, -4 },
              { -9105, 10, -4 },
              { -11228, 10, -4 },
              { -8877, 10, -4 },
              { 4707, 10, -4 },
              { 705, 10, -4 },
              { -14626, 10, -4 },
              { 8746, 10, -4 },
              { -15995, 10, -4 },
              { 21566, 10, -4 },
              { 1692, 10, -4 },
              { 4604, 10, -4 },
              { -2997, 10, -4 },
              { -9012, 10, -4 },
              { 9655, 10, -4 },
              { 14362, 10, -4 },
              { -1442, 10, -4 },
              { 15935, 10, -4 },
              { -11751, 10, -4 },
              { 6915, 10, -4 },
              { 8465, 10, -4 },
              { -3789, 10, -4 },
              { -6597, 10, -4 },
              { -17864, 10, -4 },
              { -21633, 10, -4 },
              { 8309, 10, -4 },
              { 7958, 10, -4 },
              { -26555, 10, -4 },
              { -11725, 10, -4 },
              { 24054, 10, -4 },
              { 30072, 10, -4 },
              { -15591, 10, -4 },
              { 18017, 10, -4 },
              { 20155, 10, -4 },
              { -6936, 10, -4 },
              { 23322, 10, -4 },
              { -20162, 10, -4 },
              { 13204, 10, -4 },
              { 10638, 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 "02A27AD200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 699441, 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 { 46114, 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 18342736274466929742",
                  "10948715 1 9150910359498552005",
                  "11582403 64 15964184897654865517",
                  "121448 382 18120935010567568908",
                  "12363563 72 18271813457611167646",
                  "12506688 2 18267871772728397482",
                  "12714826 92 17967822681739351131",
                  "12788726 201 18127686024398538395",
                  "13134695 92 17916021450591660993",
                  "13135754 10 17343539680729679232",
                  "13140716 1 18271822223628473224",
                  "13533116 47 17837782488757572883",
                  "13544653 18 18202282549915062148",
                  "13631057 29 18409737253457935766",
                  "13681431 1 18121229936981222952",
                  "14022347 108 16663166498679208163",
                  "14251740 79 18265052427568089966",
                  "14790565 3 18045490929454401069",
                  "14856354 85 12247096672855855836",
                  "14863182 85 16464186951086470435",
                  "16752209 62 18042951104284262992",
                  "16945 1 18113610175398077913",
                  "17357779 13 18343298184647550454",
                  "18927931 339 17703237187843542334",
                  "20600515 1 18336559264727218340",
                  "22907989 373 18263945288262818316",
                  "23175994 123 18342739654194345099",
                  "23419403 2 18126831918754870881",
                  "23526113 38 18270381901897993265",
                  "23557571 272 18261664991225377912",
                  "23559900 14 18334850637280767748",
                  "2748010 2 17755559870806770991",
                  "3027735 51 18196935478593016242",
                  "3380486 145 17986380294975189566",
                  "463206 1 18338237192702867914",
                  "4921388 177 18267032652552478508",
                  "59755656 520 17908427956997304572",
                  "81228 2 18269568147318980280",
                  "84936 31 17551794041871867873",
                  "9709674 26 18336540633417375254"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 48283, 10, -2 },
                  { 76, 10, -1 },
                  { 383, 10, -2 },
                  { 178, 10, -2 },
                  { 1028, 10, -2 },
                  { 87, 10, -2 },
                  { 22, 10, -2 },
                  { -785, 10, -2 },
                  { -3, 10, 0 },
                  { -234, 10, -2 },
                  { 114, 10, -2 },
                  { -73, 10, -2 },
                  { 73, 10, -2 },
                  { 182, 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 { 1081191, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2523, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              4,
              2,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.56",
          "10 0.27",
          "11 0.26",
          "12 0.28",
          "13 -0.14",
          "15 -0.08",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.63",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.07",
          "25 0.48",
          "3 -0.81",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.11",
          "40 0.15",
          "41 0.15",
          "5 0.72",
          "6 -0.56",
          "7 0.87",
          "8 -0.33",
          "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 { 2, 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 acceptor",
          "1 2 anion",
          "1 3 cation",
          "1 6 acceptor",
          "5 1 3 7 10 12 rings",
          "5 4 5 8 14 15 rings",
          "6 13 16 17 21 22 24 rings",
          "6 14 15 18 19 20 23 rings",
          "6 3 4 7 8 9 11 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}