PC-Compounds ::= {
  {
    id {
      id cid 46496316
    },
    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
      },
      element {
        cl,
        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,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        16,
        17,
        19,
        19,
        21,
        21,
        22,
        23,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        30,
        31,
        31,
        31
      },
      aid2 {
        25,
        15,
        30,
        22,
        31,
        18,
        20,
        9,
        18,
        34,
        8,
        20,
        42,
        24,
        11,
        12,
        11,
        14,
        20,
        32,
        17,
        33,
        15,
        19,
        24,
        17,
        35,
        21,
        18,
        25,
        26,
        36,
        23,
        37,
        22,
        38,
        23,
        39,
        40,
        27,
        28,
        41,
        29,
        43,
        29,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 8,
        ltop -1,
        lbottom 7,
        right 24,
        rtop 40,
        rbottom 13,
        parity opposite,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { -79262, 10, -4 },
              { 6208, 10, -3 },
              { 90684, 10, -4 },
              { -58577, 10, -4 },
              { 4655, 10, -4 },
              { -43323, 10, -4 },
              { 1697, 10, -3 },
              { 28655, 10, -4 },
              { -31063, 10, -4 },
              { -7137, 10, -4 },
              { -19393, 10, -4 },
              { -30478, 10, -4 },
              { 52609, 10, -4 },
              { -6552, 10, -4 },
              { 63619, 10, -4 },
              { -67182, 10, -4 },
              { -1822, 10, -3 },
              { -55965, 10, -4 },
              { 54395, 10, -4 },
              { 5032, 10, -4 },
              { 76415, 10, -4 },
              { 782, 10, -2 },
              { 67189, 10, -4 },
              { 39007, 10, -4 },
              { -78109, 10, -4 },
              { -66561, 10, -4 },
              { -88414, 10, -4 },
              { -76866, 10, -4 },
              { -87793, 10, -4 },
              { 73894, 10, -4 },
              { 101491, 10, -4 },
              { -19904, 10, -4 },
              { -39049, 10, -4 },
              { -42908, 10, -4 },
              { 2736, 10, -4 },
              { -17764, 10, -4 },
              { 46023, 10, -4 },
              { 8497, 10, -3 },
              { 68522, 10, -4 },
              { 38031, 10, -4 },
              { -58151, 10, -4 },
              { 17363, 10, -4 },
              { -96998, 10, -4 },
              { -76391, 10, -4 },
              { -95817, 10, -4 },
              { 80762, 10, -4 },
              { 787, 10, -2 },
              { 70786, 10, -4 },
              { 100608, 10, -4 },
              { 102671, 10, -4 },
              { 110653, 10, -4 }
            },
            y {
              { 7314, 10, -4 },
              { 18037, 10, -4 },
              { -18001, 10, -4 },
              { 1825, 10, -3 },
              { -13206, 10, -4 },
              { 484, 10, -4 },
              { 4108, 10, -4 },
              { -2575, 10, -4 },
              { 6946, 10, -4 },
              { 5937, 10, -4 },
              { -526, 10, -4 },
              { 20884, 10, -4 },
              { -1658, 10, -4 },
              { 19874, 10, -4 },
              { 5583, 10, -4 },
              { -3319, 10, -4 },
              { 27348, 10, -4 },
              { 6275, 10, -4 },
              { -14391, 10, -4 },
              { -1845, 10, -4 },
              { 92, 10, -4 },
              { -12641, 10, -4 },
              { -19884, 10, -4 },
              { 3954, 10, -4 },
              { -3566, 10, -4 },
              { -12254, 10, -4 },
              { -12747, 10, -4 },
              { -21433, 10, -4 },
              { -2168, 10, -3 },
              { 24694, 10, -4 },
              { -10052, 10, -4 },
              { -11394, 10, -4 },
              { 27364, 10, -4 },
              { -9686, 10, -4 },
              { 25297, 10, -4 },
              { 382, 10, -2 },
              { -20281, 10, -4 },
              { 5647, 10, -4 },
              { -29807, 10, -4 },
              { 14071, 10, -4 },
              { -12163, 10, -4 },
              { 13212, 10, -4 },
              { -1307, 10, -3 },
              { -28379, 10, -4 },
              { -28827, 10, -4 },
              { 26715, 10, -4 },
              { 1938, 10, -3 },
              { 34436, 10, -4 },
              { -8164, 10, -4 },
              { -839, 10, -4 },
              { -15878, 10, -4 }
            },
            z {
              { 18207, 10, -4 },
              { -9773, 10, -4 },
              { 2608, 10, -4 },
              { -2464, 10, -4 },
              { 11224, 10, -4 },
              { -338, 10, -4 },
              { 2033, 10, -4 },
              { 3516, 10, -4 },
              { 128, 10, -3 },
              { 4489, 10, -4 },
              { 2875, 10, -4 },
              { 1298, 10, -4 },
              { 12, 10, -3 },
              { 4506, 10, -4 },
              { -4454, 10, -4 },
              { -3821, 10, -4 },
              { 2909, 10, -4 },
              { -2062, 10, -4 },
              { 5531, 10, -4 },
              { 616, 10, -3 },
              { -3618, 10, -4 },
              { 179, 10, -3 },
              { 6365, 10, -4 },
              { -668, 10, -4 },
              { 4845, 10, -4 },
              { -14516, 10, -4 },
              { 2819, 10, -4 },
              { -16545, 10, -4 },
              { -7877, 10, -4 },
              { -14189, 10, -4 },
              { -2254, 10, -4 },
              { 2808, 10, -4 },
              { 141, 10, -4 },
              { -214, 10, -4 },
              { 6017, 10, -4 },
              { 2989, 10, -4 },
              { 918, 10, -3 },
              { -714, 10, -3 },
              { 10588, 10, -4 },
              { -5013, 10, -4 },
              { -21405, 10, -4 },
              { -2434, 10, -4 },
              { 9482, 10, -4 },
              { -2488, 10, -3 },
              { -9459, 10, -4 },
              { -5897, 10, -4 },
              { -22476, 10, -4 },
              { -18112, 10, -4 },
              { -13008, 10, -4 },
              { 3553, 10, -4 },
              { -818, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.07.16"
                },
                value sval "02C57A3C00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1158998, 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 { 50754, 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 11095887077303264751",
                  "10076449 9 18343584044912406137",
                  "10162869 55 18113616786339027702",
                  "10299344 5 18343302574294004875",
                  "10533779 47 13470423200674969165",
                  "11135609 127 18262238937276557868",
                  "11386260 185 16660650678551196220",
                  "11497681 19 18335698299888429230",
                  "11672396 167 18188485767185572946",
                  "12082328 90 18334572430779567949",
                  "12089408 11 18410012109841934048",
                  "12144603 126 18337675218518380105",
                  "13673619 4 17704347788755155649",
                  "14202775 3 18272374119228690102",
                  "14400156 96 17967536818493345060",
                  "150020 25 17167579410424607139",
                  "15065858 18 18131063793978071138",
                  "15247644 1 17418374692363318047",
                  "15461852 350 18411140204081510644",
                  "1577012 14 17313659344286112425",
                  "16120349 18 18040437712105736548",
                  "1754908 1 17131825473727147195",
                  "1754911 235 17749103388041123959",
                  "1818759 1 17989207036460025806",
                  "20554085 129 13840257126348789008",
                  "21267235 1 18412261757908788929",
                  "21315763 28 18335701611930842900",
                  "21362267 20 18131346414620515214",
                  "21792961 116 17676488332981088307",
                  "21895431 317 18261949628032047458",
                  "232437 2 18341894078862168490",
                  "23522609 53 18198087852662999809",
                  "23569917 315 18129668492069233326",
                  "23576562 1 15502950747770585735",
                  "23729398 52 18196092372877916081",
                  "24771293 8 8430317952620972123",
                  "249057 3 16298392387455590179",
                  "306946 40 14923948990304937094",
                  "3178227 256 15770055047033437694",
                  "335352 9 18114188515511693654",
                  "335507 130 18272367560311696054",
                  "4169191 19 9223237338945156513",
                  "44389302 135 18129940062824959034",
                  "445580 167 18260546753345025701",
                  "44802255 64 15140673688659635699",
                  "5219985 9 18272369789384184153",
                  "54039377 194 18410009975544180191",
                  "5470011 282 18114177553641922191",
                  "636775 8 18342739610986475815",
                  "6691757 9 11819285425640739649",
                  "67123 10 18411136935648269426"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 60141, 10, -2 },
                  { 3688, 10, -2 },
                  { 245, 10, -2 },
                  { 113, 10, -2 },
                  { 176, 10, -1 },
                  { 62, 10, -2 },
                  { -1, 10, -1 },
                  { -1867, 10, -2 },
                  { -502, 10, -2 },
                  { -27, 10, -2 },
                  { -44, 10, -2 },
                  { -13, 10, -1 },
                  { -7, 10, -2 },
                  { -394, 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 { 1287848, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3325, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.07.16"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              69,
              41,
              5,
              83,
              35,
              85,
              55,
              94,
              96,
              34,
              99,
              102,
              13,
              107,
              91,
              40,
              70,
              38,
              11,
              66,
              79,
              73,
              10,
              51,
              49,
              89,
              12,
              67,
              68,
              14,
              100,
              97,
              1,
              28,
              4,
              25,
              86,
              105,
              37,
              98,
              58,
              92,
              90,
              75,
              33,
              104,
              71,
              64,
              26,
              56,
              95,
              78,
              93,
              7,
              108,
              61,
              32,
              84,
              21,
              29,
              109,
              81,
              53,
              46,
              16,
              82,
              87,
              27,
              43,
              77,
              6,
              44,
              24,
              47,
              19,
              60,
              106,
              17,
              22,
              103,
              15,
              8,
              20,
              59,
              3,
              88,
              18,
              62,
              72,
              101,
              42,
              76,
              57,
              30,
              50,
              31,
              52,
              54,
              80,
              74,
              63,
              9,
              65,
              23,
              36,
              48,
              39,
              45
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "45",
          "1 -0.18",
          "10 0.09",
          "11 -0.15",
          "12 -0.15",
          "13 0.09",
          "14 -0.15",
          "15 0.08",
          "16 0.09",
          "17 -0.15",
          "18 0.54",
          "19 -0.15",
          "2 -0.36",
          "20 0.54",
          "21 -0.15",
          "22 0.08",
          "23 -0.15",
          "24 0.3",
          "25 0.18",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 0.28",
          "31 0.28",
          "32 0.15",
          "33 0.15",
          "34 0.37",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.06",
          "41 0.15",
          "42 0.37",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "5 -0.57",
          "6 -0.55",
          "7 -0.37",
          "8 -0.51",
          "9 0.12"
        }
      },
      {
        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 { 9, 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 {
          "10",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 donor",
          "1 8 acceptor",
          "6 13 15 19 21 22 23 rings",
          "6 16 25 26 27 28 29 rings",
          "6 9 10 11 12 14 17 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}