PC-Compounds ::= {
  {
    id {
      id cid 9966763
    },
    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 {
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        24
      },
      aid2 {
        16,
        24,
        14,
        14,
        15,
        31,
        17,
        38,
        39,
        6,
        8,
        9,
        12,
        13,
        10,
        11,
        14,
        10,
        25,
        11,
        26,
        27,
        28,
        16,
        29,
        18,
        30,
        17,
        20,
        19,
        21,
        19,
        32,
        33,
        22,
        34,
        23,
        35,
        23,
        36,
        37,
        40,
        41,
        42
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    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 {
              { -61243, 10, -4 },
              { 267, 10, -2 },
              { 29419, 10, -4 },
              { 42738, 10, -4 },
              { -20104, 10, -4 },
              { -34416, 10, -4 },
              { 7492, 10, -4 },
              { -14341, 10, -4 },
              { -12071, 10, -4 },
              { -543, 10, -4 },
              { 1728, 10, -4 },
              { -41004, 10, -4 },
              { -41613, 10, -4 },
              { 21878, 10, -4 },
              { 43476, 10, -4 },
              { -54801, 10, -4 },
              { 49878, 10, -4 },
              { -55408, 10, -4 },
              { -62003, 10, -4 },
              { 5053, 10, -3 },
              { 63721, 10, -4 },
              { 64373, 10, -4 },
              { 70968, 10, -4 },
              { -75354, 10, -4 },
              { -20222, 10, -4 },
              { -16076, 10, -4 },
              { 3765, 10, -4 },
              { 7553, 10, -4 },
              { -3581, 10, -3 },
              { -36871, 10, -4 },
              { 24631, 10, -4 },
              { -61002, 10, -4 },
              { -72721, 10, -4 },
              { 45772, 10, -4 },
              { 68991, 10, -4 },
              { 7001, 10, -3 },
              { 81744, 10, -4 },
              { 47779, 10, -4 },
              { 32862, 10, -4 },
              { -77892, 10, -4 },
              { -78822, 10, -4 },
              { -80537, 10, -4 }
            },
            y {
              { -17674, 10, -4 },
              { 20748, 10, -4 },
              { -1353, 10, -4 },
              { -19863, 10, -4 },
              { 5291, 10, -4 },
              { 3657, 10, -4 },
              { 8425, 10, -4 },
              { 179, 10, -2 },
              { -5752, 10, -4 },
              { 19467, 10, -4 },
              { -4186, 10, -4 },
              { -6343, 10, -4 },
              { 12081, 10, -4 },
              { 10052, 10, -4 },
              { -3022, 10, -4 },
              { -792, 10, -3 },
              { -12065, 10, -4 },
              { 10505, 10, -4 },
              { 504, 10, -4 },
              { 4601, 10, -4 },
              { -13531, 10, -4 },
              { 3133, 10, -4 },
              { -5933, 10, -4 },
              { -18723, 10, -4 },
              { 26831, 10, -4 },
              { -15798, 10, -4 },
              { 29374, 10, -4 },
              { -13009, 10, -4 },
              { -1291, 10, -3 },
              { 19801, 10, -4 },
              { -8794, 10, -4 },
              { 17022, 10, -4 },
              { -174, 10, -4 },
              { 11449, 10, -4 },
              { -20562, 10, -4 },
              { 8975, 10, -4 },
              { -7092, 10, -4 },
              { -26297, 10, -4 },
              { -18466, 10, -4 },
              { -21298, 10, -4 },
              { -26984, 10, -4 },
              { -9702, 10, -4 }
            },
            z {
              { -10389, 10, -4 },
              { -6877, 10, -4 },
              { 79, 10, -4 },
              { 17045, 10, -4 },
              { 104, 10, -3 },
              { 2407, 10, -4 },
              { -159, 10, -3 },
              { 2572, 10, -4 },
              { -1807, 10, -4 },
              { 1256, 10, -4 },
              { -3122, 10, -4 },
              { -474, 10, -3 },
              { 10878, 10, -4 },
              { -296, 10, -3 },
              { -637, 10, -4 },
              { -3416, 10, -4 },
              { 7673, 10, -4 },
              { 12202, 10, -4 },
              { 5056, 10, -4 },
              { -9808, 10, -4 },
              { 6788, 10, -4 },
              { -10693, 10, -4 },
              { -2395, 10, -4 },
              { -8562, 10, -4 },
              { 4496, 10, -4 },
              { -2845, 10, -4 },
              { 2461, 10, -4 },
              { -5616, 10, -4 },
              { -11671, 10, -4 },
              { 16874, 10, -4 },
              { 5055, 10, -4 },
              { 18854, 10, -4 },
              { 6568, 10, -4 },
              { -16738, 10, -4 },
              { 13189, 10, -4 },
              { -17908, 10, -4 },
              { -3101, 10, -4 },
              { 23011, 10, -4 },
              { 18595, 10, -4 },
              { 1777, 10, -4 },
              { -14855, 10, -4 },
              { -11988, 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 "009814AB00000005"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1058925, 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 { 40599, 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 {
                  "10 15 16200144413500951402",
                  "10299344 5 18410578383197981734",
                  "10319926 262 17489864930190419969",
                  "106641 1 17846210090769953426",
                  "11315181 36 18202567285310267681",
                  "11524674 6 16271926021625527327",
                  "11646440 116 15195569013176322698",
                  "11963148 33 18343295964066206374",
                  "12166972 35 18341333374327720033",
                  "12236239 1 18411704283252770772",
                  "12516196 113 18413670206154546472",
                  "12596602 18 17917989473552791482",
                  "12760667 363 18333733494332401793",
                  "13288520 33 18343303669806239893",
                  "13533116 47 18186801345092926650",
                  "13668630 136 18342741814552508382",
                  "13862211 1 18412262843886505863",
                  "14251764 18 18412266155221901588",
                  "14347332 77 18261388914642971196",
                  "15048467 5 8574717901217901271",
                  "15183329 4 18040995146128958099",
                  "15198563 99 16226320417903765143",
                  "15348495 7 15554434236931593230",
                  "15419008 47 15985104089440072954",
                  "17134984 74 17313382357365642810",
                  "17492 89 17826789236579677626",
                  "17857418 61 18408041801319691283",
                  "18681886 176 18201998858455736560",
                  "20028762 73 18273213109901248263",
                  "20567600 75 16805319968399385207",
                  "21130935 74 17845940632706217678",
                  "21150785 3 17967813876966470246",
                  "21267235 1 18271530883613101743",
                  "22061861 79 16950280702233406203",
                  "22224240 67 14117800228430267997",
                  "22956985 138 17770794412028030046",
                  "23081809 10 18408330990036982325",
                  "23402539 116 18343865502751776653",
                  "23522609 53 18194151605520406540",
                  "23559900 14 17603874462926272777",
                  "3004659 81 18409448115367681308",
                  "314194 84 18187650172005626594",
                  "335352 9 18341894087663112949",
                  "3383291 50 18271243928222256823",
                  "34797466 226 17489594481102035692",
                  "351380 3 18410853252921225054",
                  "397830 11 15553868014091870535",
                  "4073 2 17970073442413453008",
                  "4340502 62 14477248171214196868",
                  "46194498 28 16008754623983810494",
                  "465052 167 18410016537526052294",
                  "5104073 3 17916593162863786313",
                  "559249 180 18343301466719826863",
                  "5969126 39 17967529048005982381",
                  "9953998 17 14333126408545594159"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 47221, 10, -2 },
                  { 2104, 10, -2 },
                  { 187, 10, -2 },
                  { 108, 10, -2 },
                  { 53, 10, -2 },
                  { 5, 10, -2 },
                  { 19, 10, -2 },
                  { -1049, 10, -2 },
                  { -108, 10, -2 },
                  { -101, 10, -2 },
                  { 7, 10, -2 },
                  { 3, 10, -1 },
                  { -21, 10, -2 },
                  { -287, 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 { 1034948, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2551, 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 {
              5,
              8,
              12,
              15,
              2,
              17,
              6,
              7,
              11,
              13,
              3,
              18,
              14,
              9,
              16,
              10,
              4,
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "37",
          "1 -0.36",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 0.54",
          "15 0.12",
          "16 0.08",
          "17 0.1",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.28",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.55",
          "30 0.15",
          "31 0.37",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.4",
          "39 0.4",
          "4 -0.9",
          "7 0.09",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        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 { 5, 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 donor",
          "1 4 cation",
          "1 4 donor",
          "6 15 17 20 21 22 23 rings",
          "6 5 7 8 9 10 11 rings",
          "6 6 12 13 16 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}