PC-Compounds ::= {
  {
    id {
      id cid 60192431
    },
    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,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67
      },
      element {
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        34,
        34,
        34
      },
      aid2 {
        19,
        54,
        20,
        27,
        34,
        10,
        11,
        17,
        13,
        15,
        20,
        14,
        18,
        22,
        25,
        31,
        32,
        29,
        33,
        10,
        11,
        12,
        13,
        35,
        36,
        37,
        38,
        14,
        16,
        39,
        40,
        15,
        19,
        41,
        18,
        21,
        23,
        42,
        43,
        24,
        44,
        45,
        25,
        26,
        46,
        47,
        48,
        49,
        28,
        29,
        27,
        50,
        51,
        52,
        27,
        53,
        30,
        55,
        56,
        33,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 15,
        above 5,
        top 19,
        bottom 14,
        below 41,
        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,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67
        },
        conformers {
          {
            x {
              { -49925, 10, -4 },
              { -3085, 10, -3 },
              { 18645, 10, -4 },
              { 16602, 10, -4 },
              { -25984, 10, -4 },
              { -17607, 10, -4 },
              { -43214, 10, -4 },
              { 60045, 10, -4 },
              { -1787, 10, -4 },
              { 12172, 10, -4 },
              { 26, 10, -2 },
              { -4595, 10, -4 },
              { -13302, 10, -4 },
              { -17631, 10, -4 },
              { -29866, 10, -4 },
              { 3806, 10, -4 },
              { 24586, 10, -4 },
              { -4696, 10, -4 },
              { -36466, 10, -4 },
              { -33825, 10, -4 },
              { 1763, 10, -3 },
              { -29332, 10, -4 },
              { 39177, 10, -4 },
              { -23, 10, -4 },
              { -46605, 10, -4 },
              { 22422, 10, -4 },
              { 13712, 10, -4 },
              { 45312, 10, -4 },
              { 46912, 10, -4 },
              { 58806, 10, -4 },
              { -53264, 10, -4 },
              { -41883, 10, -4 },
              { 65664, 10, -4 },
              { 32763, 10, -4 },
              { 17736, 10, -4 },
              { 1227, 10, -3 },
              { -1208, 10, -4 },
              { 453, 10, -4 },
              { -12057, 10, -4 },
              { -13694, 10, -4 },
              { -36746, 10, -4 },
              { 23684, 10, -4 },
              { 21188, 10, -4 },
              { -36579, 10, -4 },
              { -3151, 10, -3 },
              { 24702, 10, -4 },
              { -30163, 10, -4 },
              { -38308, 10, -4 },
              { -28166, 10, -4 },
              { -678, 10, -3 },
              { -51226, 10, -4 },
              { -53993, 10, -4 },
              { 33164, 10, -4 },
              { -5395, 10, -3 },
              { 39688, 10, -4 },
              { 42691, 10, -4 },
              { 63796, 10, -4 },
              { -53924, 10, -4 },
              { -63202, 10, -4 },
              { -50435, 10, -4 },
              { -33535, 10, -4 },
              { -39634, 10, -4 },
              { -5103, 10, -3 },
              { 76206, 10, -4 },
              { 38131, 10, -4 },
              { 36281, 10, -4 },
              { 34933, 10, -4 }
            },
            y {
              { 1435, 10, -4 },
              { -34522, 10, -4 },
              { 55094, 10, -4 },
              { -15631, 10, -4 },
              { -12354, 10, -4 },
              { 23655, 10, -4 },
              { -16072, 10, -4 },
              { -13688, 10, -4 },
              { -933, 10, -3 },
              { -13227, 10, -4 },
              { -1673, 10, -3 },
              { 5869, 10, -4 },
              { -15974, 10, -4 },
              { 10201, 10, -4 },
              { 2048, 10, -4 },
              { 16924, 10, -4 },
              { -26681, 10, -4 },
              { 2803, 10, -3 },
              { 576, 10, -3 },
              { -22552, 10, -4 },
              { 18975, 10, -4 },
              { 32127, 10, -4 },
              { -24506, 10, -4 },
              { 40942, 10, -4 },
              { -18354, 10, -4 },
              { 31841, 10, -4 },
              { 42651, 10, -4 },
              { -30914, 10, -4 },
              { -16068, 10, -4 },
              { -28719, 10, -4 },
              { -7615, 10, -4 },
              { -28764, 10, -4 },
              { -20094, 10, -4 },
              { 56244, 10, -4 },
              { -5461, 10, -4 },
              { -22226, 10, -4 },
              { -27002, 10, -4 },
              { -11638, 10, -4 },
              { -26847, 10, -4 },
              { -12403, 10, -4 },
              { 3942, 10, -4 },
              { -28207, 10, -4 },
              { -36068, 10, -4 },
              { 16545, 10, -4 },
              { 1063, 10, -4 },
              { 10768, 10, -4 },
              { 37616, 10, -4 },
              { 26186, 10, -4 },
              { 39073, 10, -4 },
              { 49409, 10, -4 },
              { -9716, 10, -4 },
              { -26396, 10, -4 },
              { 32628, 10, -4 },
              { 3826, 10, -4 },
              { -37616, 10, -4 },
              { -10781, 10, -4 },
              { -33601, 10, -4 },
              { 2131, 10, -4 },
              { -12235, 10, -4 },
              { -5631, 10, -4 },
              { -34764, 10, -4 },
              { -26854, 10, -4 },
              { -34788, 10, -4 },
              { -18045, 10, -4 },
              { 5354, 10, -3 },
              { 5061, 10, -3 },
              { 66797, 10, -4 }
            },
            z {
              { 20796, 10, -4 },
              { 2577, 10, -4 },
              { -6358, 10, -4 },
              { -178, 10, -3 },
              { 7751, 10, -4 },
              { 2884, 10, -4 },
              { -18461, 10, -4 },
              { -8576, 10, -4 },
              { 6699, 10, -4 },
              { 12068, 10, -4 },
              { -621, 10, -3 },
              { 4633, 10, -4 },
              { 14431, 10, -4 },
              { 527, 10, -3 },
              { 7873, 10, -4 },
              { 179, 10, -3 },
              { -5941, 10, -4 },
              { 779, 10, -4 },
              { 21151, 10, -4 },
              { 2242, 10, -4 },
              { -129, 10, -4 },
              { 2127, 10, -4 },
              { -2925, 10, -4 },
              { -1974, 10, -4 },
              { -4587, 10, -4 },
              { -2887, 10, -4 },
              { -3782, 10, -4 },
              { 7781, 10, -4 },
              { -10731, 10, -4 },
              { 10318, 10, -4 },
              { -25022, 10, -4 },
              { -25721, 10, -4 },
              { 192, 10, -3 },
              { -8006, 10, -4 },
              { 17402, 10, -4 },
              { 1836, 10, -3 },
              { -7006, 10, -4 },
              { -15669, 10, -4 },
              { 14802, 10, -4 },
              { 24785, 10, -4 },
              { -383, 10, -4 },
              { -16784, 10, -4 },
              { -1365, 10, -4 },
              { 22931, 10, -4 },
              { 29709, 10, -4 },
              { 502, 10, -4 },
              { 1154, 10, -3 },
              { 36, 10, -3 },
              { -6235, 10, -4 },
              { -2648, 10, -4 },
              { 133, 10, -4 },
              { -3397, 10, -4 },
              { -4213, 10, -4 },
              { 29318, 10, -4 },
              { 14223, 10, -4 },
              { -19222, 10, -4 },
              { 1861, 10, -3 },
              { -20057, 10, -4 },
              { -24937, 10, -4 },
              { -3542, 10, -3 },
              { -21987, 10, -4 },
              { -36282, 10, -4 },
              { -25269, 10, -4 },
              { 3472, 10, -4 },
              { 1152, 10, -4 },
              { -16716, 10, -4 },
              { -9961, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "039676AF00000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1154232, 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 { 66156, 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 {
                  "10050765 1 18265626562239102787",
                  "11135926 11 18050006889707147885",
                  "11477941 20 18197520453982432990",
                  "11488393 25 18264199399512255669",
                  "12788726 201 17685481057737527784",
                  "13009979 54 17917710245129338859",
                  "13540713 5 18129676325904048747",
                  "13757389 114 17981329988713168212",
                  "13782708 43 17632016318029014822",
                  "138480 1 18337121145835240632",
                  "13911987 19 17684357361444599957",
                  "14068700 675 18058713772064001199",
                  "14508225 48 18338786849683885575",
                  "15439362 3 18192149515241596769",
                  "15927050 60 17763764460901539758",
                  "15961568 22 18411429393420897630",
                  "16992727 255 17899400996924836421",
                  "17627616 140 17907295803702351958",
                  "17686467 74 18272078432099403226",
                  "17980427 23 18201726141065509743",
                  "21344244 246 18051684735586919310",
                  "21796203 349 17831628310878728448",
                  "21814621 53 15502375608721077042",
                  "23559900 14 18337102479321862003",
                  "255183 313 17839751361446481305",
                  "3380486 145 18122921836157231203",
                  "3882209 13 18264464266557593772",
                  "4280585 95 18339627971657975430",
                  "45266715 3 17836088145232782404",
                  "4616759 239 7779500467817181622",
                  "46194498 28 18048005723274705983",
                  "469060 322 18201431441926888062",
                  "5171179 24 18409438194046306357",
                  "57527293 21 17915744180657517070",
                  "57527452 28 15912454980375514709",
                  "5776283 40 18042949992647909245",
                  "5969126 39 18269824351130367822",
                  "6669772 16 17762907958349142604",
                  "6700243 42 17842305613158084918"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 65719, 10, -2 },
                  { 1179, 10, -2 },
                  { 707, 10, -2 },
                  { 167, 10, -2 },
                  { 926, 10, -2 },
                  { 118, 10, -1 },
                  { -43, 10, -2 },
                  { -1341, 10, -2 },
                  { -219, 10, -2 },
                  { 557, 10, -2 },
                  { -209, 10, -2 },
                  { -271, 10, -2 },
                  { -109, 10, -2 },
                  { -276, 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 { 1422882, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3632, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              3,
              50,
              7,
              16,
              79,
              41,
              13,
              52,
              26,
              9,
              80,
              87,
              5,
              39,
              23,
              78,
              49,
              30,
              46,
              81,
              51,
              67,
              1,
              55,
              63,
              70,
              34,
              64,
              75,
              83,
              18,
              71,
              29,
              27,
              58,
              6,
              89,
              65,
              56,
              61,
              42,
              38,
              69,
              74,
              22,
              36,
              43,
              77,
              73,
              40,
              59,
              76,
              25,
              90,
              24,
              15,
              28,
              57,
              72,
              68,
              48,
              84,
              8,
              11,
              17,
              32,
              85,
              62,
              10,
              66,
              4,
              20,
              54,
              47,
              53,
              2,
              44,
              60,
              37,
              35,
              88,
              12,
              82,
              86,
              45,
              14,
              21,
              19,
              31,
              33
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "41",
          "1 -0.68",
          "10 0.21",
          "11 0.21",
          "12 -0.16",
          "13 0.3",
          "14 -0.33",
          "15 0.48",
          "17 0.41",
          "18 -0.15",
          "19 0.28",
          "2 -0.57",
          "20 0.57",
          "21 -0.15",
          "22 0.26",
          "23 -0.14",
          "24 -0.15",
          "25 0.33",
          "26 -0.15",
          "27 0.08",
          "28 -0.15",
          "29 0.16",
          "3 -0.36",
          "30 -0.15",
          "31 0.27",
          "32 0.27",
          "33 0.16",
          "34 0.28",
          "4 -0.69",
          "46 0.15",
          "5 -0.66",
          "50 0.15",
          "53 0.15",
          "54 0.4",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "6 0.05",
          "64 0.15",
          "7 -0.81",
          "8 -0.62",
          "9 0.16"
        }
      },
      {
        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 { 82, 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 {
          "13",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 6 cation",
          "1 7 cation",
          "1 8 acceptor",
          "4 4 9 10 11 rings",
          "5 6 12 14 16 18 rings",
          "6 16 18 21 24 26 27 rings",
          "6 5 9 12 13 14 15 rings",
          "6 8 23 28 29 30 33 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}