PC-Compounds ::= {
  {
    id {
      id cid 35715282
    },
    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,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        11,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        20,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        30,
        30,
        30
      },
      aid2 {
        21,
        25,
        12,
        19,
        20,
        26,
        29,
        30,
        29,
        13,
        14,
        19,
        15,
        16,
        39,
        19,
        21,
        46,
        12,
        13,
        15,
        17,
        12,
        14,
        16,
        18,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        40,
        41,
        42,
        43,
        44,
        45,
        22,
        27,
        28,
        24,
        23,
        47,
        48,
        24,
        25,
        29,
        26,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59
      },
      order {
        single,
        single,
        double,
        double,
        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,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 12,
        top 15,
        bottom 13,
        below 17,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 12,
        top 14,
        bottom 16,
        below 18,
        parity clockwise,
        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,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59
        },
        conformers {
          {
            x {
              { -18404, 10, -4 },
              { 62488, 10, -4 },
              { 8443, 10, -4 },
              { -58251, 10, -4 },
              { -8041, 10, -4 },
              { -28117, 10, -4 },
              { 24447, 10, -4 },
              { 33723, 10, -4 },
              { 1541, 10, -4 },
              { 47457, 10, -4 },
              { 40444, 10, -4 },
              { 51524, 10, -4 },
              { 35339, 10, -4 },
              { 2853, 10, -3 },
              { 43992, 10, -4 },
              { 37184, 10, -4 },
              { 5888, 10, -3 },
              { 44963, 10, -4 },
              { 11121, 10, -4 },
              { -59692, 10, -4 },
              { -12499, 10, -4 },
              { -48792, 10, -4 },
              { -3546, 10, -3 },
              { -22669, 10, -4 },
              { -34477, 10, -4 },
              { -46039, 10, -4 },
              { -73502, 10, -4 },
              { -59437, 10, -4 },
              { -20235, 10, -4 },
              { -4461, 10, -4 },
              { 38304, 10, -4 },
              { 31672, 10, -4 },
              { 20458, 10, -4 },
              { 31361, 10, -4 },
              { 52996, 10, -4 },
              { 40488, 10, -4 },
              { 28819, 10, -4 },
              { 45738, 10, -4 },
              { 2486, 10, -3 },
              { 5595, 10, -3 },
              { 67783, 10, -4 },
              { 61825, 10, -4 },
              { 37011, 10, -4 },
              { 47701, 10, -4 },
              { 53749, 10, -4 },
              { 4304, 10, -4 },
              { -48452, 10, -4 },
              { -51216, 10, -4 },
              { -45484, 10, -4 },
              { -46459, 10, -4 },
              { -81421, 10, -4 },
              { -74347, 10, -4 },
              { -75475, 10, -4 },
              { -66615, 10, -4 },
              { -61909, 10, -4 },
              { -49634, 10, -4 },
              { 5502, 10, -4 },
              { -11559, 10, -4 },
              { -4159, 10, -4 }
            },
            y {
              { 18862, 10, -4 },
              { -4274, 10, -4 },
              { 23335, 10, -4 },
              { 15525, 10, -4 },
              { -23885, 10, -4 },
              { -29272, 10, -4 },
              { 6672, 10, -4 },
              { 2017, 10, -4 },
              { 12, 10, -2 },
              { 12643, 10, -4 },
              { -11684, 10, -4 },
              { -1463, 10, -4 },
              { 16554, 10, -4 },
              { -733, 10, -3 },
              { 11977, 10, -4 },
              { -11334, 10, -4 },
              { 22601, 10, -4 },
              { -25767, 10, -4 },
              { 11298, 10, -4 },
              { 2982, 10, -4 },
              { 2773, 10, -4 },
              { -6974, 10, -4 },
              { -298, 10, -4 },
              { -6502, 10, -4 },
              { 13448, 10, -4 },
              { 22756, 10, -4 },
              { -2449, 10, -4 },
              { 5037, 10, -4 },
              { -20709, 10, -4 },
              { -37737, 10, -4 },
              { 17243, 10, -4 },
              { 26445, 10, -4 },
              { -14513, 10, -4 },
              { -7778, 10, -4 },
              { 9678, 10, -4 },
              { 21778, 10, -4 },
              { -1809, 10, -3 },
              { -15057, 10, -4 },
              { 4907, 10, -4 },
              { 32716, 10, -4 },
              { 19815, 10, -4 },
              { 22958, 10, -4 },
              { -33103, 10, -4 },
              { -26205, 10, -4 },
              { -28911, 10, -4 },
              { -8509, 10, -4 },
              { -15689, 10, -4 },
              { -10589, 10, -4 },
              { 3069, 10, -3 },
              { 27457, 10, -4 },
              { 4497, 10, -4 },
              { -3504, 10, -4 },
              { -1219, 10, -3 },
              { 12765, 10, -4 },
              { -4224, 10, -4 },
              { 8347, 10, -4 },
              { -38515, 10, -4 },
              { -43233, 10, -4 },
              { -41912, 10, -4 }
            },
            z {
              { 3307, 10, -4 },
              { 713, 10, -3 },
              { 509, 10, -3 },
              { 332, 10, -3 },
              { -252, 10, -3 },
              { 7372, 10, -4 },
              { 6526, 10, -4 },
              { -20046, 10, -4 },
              { 4748, 10, -4 },
              { -1722, 10, -4 },
              { 69, 10, -4 },
              { 2401, 10, -4 },
              { 7046, 10, -4 },
              { 8895, 10, -4 },
              { -16792, 10, -4 },
              { -1505, 10, -3 },
              { 531, 10, -4 },
              { 4074, 10, -4 },
              { 5531, 10, -4 },
              { -37, 10, -2 },
              { 3682, 10, -4 },
              { 1045, 10, -4 },
              { 1908, 10, -4 },
              { 2858, 10, -4 },
              { 2109, 10, -4 },
              { 971, 10, -4 },
              { 225, 10, -4 },
              { -18931, 10, -4 },
              { 2936, 10, -4 },
              { -3014, 10, -4 },
              { 17593, 10, -4 },
              { 4092, 10, -4 },
              { 7628, 10, -4 },
              { 19499, 10, -4 },
              { -22638, 10, -4 },
              { -20246, 10, -4 },
              { -17212, 10, -4 },
              { -20839, 10, -4 },
              { -15944, 10, -4 },
              { -2489, 10, -4 },
              { -5224, 10, -4 },
              { 11082, 10, -4 },
              { 2347, 10, -4 },
              { 14678, 10, -4 },
              { -1674, 10, -4 },
              { 4686, 10, -4 },
              { -5594, 10, -4 },
              { 11127, 10, -4 },
              { 8492, 10, -4 },
              { -8908, 10, -4 },
              { -2807, 10, -4 },
              { 11103, 10, -4 },
              { -4371, 10, -4 },
              { -21905, 10, -4 },
              { -24231, 10, -4 },
              { -22504, 10, -4 },
              { -7446, 10, -4 },
              { -9263, 10, -4 },
              { 7092, 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 "0220F8D200000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 941177, 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 { 62669, 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 16988569030439582058",
                  "10835480 77 18339356482802169936",
                  "10906281 52 18129680646182257705",
                  "11991303 11 17822571707481051899",
                  "12236239 1 17749107815688279617",
                  "12516196 113 17132112441988050520",
                  "12788726 201 17774728567125267160",
                  "13402501 40 18342739598133001399",
                  "13533116 47 18272930501247602866",
                  "13617811 41 18334852831935807293",
                  "14790565 3 18339366258173843153",
                  "15131766 46 16010454576017945868",
                  "15183329 4 18412545405564016417",
                  "17349148 13 17704079481973951369",
                  "17844677 252 18342179955589936497",
                  "17857418 61 18343580724496640545",
                  "18608769 82 18337675334282335675",
                  "19319366 153 17821721728398116578",
                  "19958102 18 18334570214312562597",
                  "20511986 3 18114170978268524560",
                  "20715895 44 18264208010963895356",
                  "21279426 13 18268711610981675509",
                  "21521239 73 17988910190164348815",
                  "21781051 124 18042139785954183091",
                  "21859007 373 17605256415967018996",
                  "23522609 53 18128563542485391905",
                  "23559900 14 18198615717344558473",
                  "24771750 20 17682131211175957381",
                  "249057 3 18334576846111345358",
                  "27425 322 17458911547395908626",
                  "3004659 81 18335140856768799122",
                  "3178227 256 18339374032670804049",
                  "3298306 158 18342739564084837423",
                  "335352 9 18411700976977214094",
                  "3383291 50 18412541024903655387",
                  "338550 245 18334298694975377558",
                  "340366 18 18114184189398367773",
                  "34797466 226 17775012318651162140",
                  "350125 39 18411419540386014969",
                  "3680242 22 18339367335946909962",
                  "4073 2 18187930633238446530",
                  "59755656 215 18411979123317178175",
                  "6138700 20 18340768118155877331"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 57695, 10, -2 },
                  { 1689, 10, -2 },
                  { 307, 10, -2 },
                  { 116, 10, -2 },
                  { 817, 10, -2 },
                  { 213, 10, -2 },
                  { -66, 10, -2 },
                  { -413, 10, -2 },
                  { -234, 10, -2 },
                  { -57, 10, -2 },
                  { 27, 10, -2 },
                  { -55, 10, -2 },
                  { -9, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1224504, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3259, 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 {
              2,
              79,
              136,
              108,
              105,
              117,
              90,
              138,
              127,
              52,
              91,
              118,
              119,
              125,
              123,
              82,
              130,
              134,
              110,
              89,
              9,
              94,
              86,
              96,
              135,
              14,
              129,
              81,
              36,
              85,
              132,
              102,
              112,
              37,
              76,
              54,
              10,
              87,
              104,
              45,
              131,
              43,
              55,
              80,
              60,
              41,
              47,
              124,
              78,
              64,
              100,
              103,
              97,
              99,
              68,
              74,
              32,
              20,
              44,
              63,
              98,
              71,
              6,
              21,
              39,
              35,
              114,
              113,
              126,
              1,
              25,
              66,
              46,
              101,
              65,
              72,
              109,
              38,
              58,
              128,
              40,
              73,
              93,
              106,
              28,
              92,
              56,
              34,
              137,
              77,
              12,
              115,
              57,
              5,
              67,
              75,
              133,
              84,
              53,
              15,
              70,
              107,
              88,
              116,
              30,
              122,
              61,
              24,
              121,
              33,
              13,
              8,
              18,
              17,
              120,
              42,
              27,
              51,
              69,
              3,
              23,
              19,
              26,
              7,
              11,
              95,
              4,
              59,
              50,
              62,
              48,
              31,
              49,
              16,
              22,
              29,
              83,
              111
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "28",
          "1 -0.08",
          "10 0.06",
          "11 0.06",
          "12 0.45",
          "13 0.3",
          "14 0.3",
          "15 0.27",
          "16 0.27",
          "19 0.69",
          "2 -0.57",
          "20 0.28",
          "21 0.1",
          "22 0.18",
          "23 -0.18",
          "24 -0.09",
          "25 -0.14",
          "26 0.46",
          "29 0.81",
          "3 -0.57",
          "30 0.28",
          "39 0.36",
          "4 -0.56",
          "46 0.37",
          "5 -0.43",
          "6 -0.57",
          "7 -0.66",
          "8 -0.9",
          "9 -0.49"
        }
      },
      {
        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 { 7, 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 {
          "12",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 acceptor",
          "1 8 cation",
          "1 8 donor",
          "1 9 donor",
          "3 20 27 28 hydrophobe",
          "5 1 21 23 24 25 rings",
          "6 4 20 22 23 25 26 rings",
          "6 7 10 11 12 13 14 rings",
          "6 8 10 11 12 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}