PC-Compounds ::= {
  {
    id {
      id cid 1565031
    },
    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 {
        f,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        23,
        11,
        12,
        7,
        8,
        9,
        28,
        13,
        14,
        43,
        14,
        17,
        16,
        17,
        10,
        29,
        30,
        11,
        31,
        32,
        12,
        33,
        34,
        13,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        15,
        16,
        18,
        19,
        20,
        21,
        44,
        22,
        45,
        23,
        24,
        22,
        46,
        47,
        25,
        26,
        48,
        27,
        49,
        27,
        50,
        51
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51
        },
        conformers {
          {
            x {
              { -52832, 10, -4 },
              { 76304, 10, -4 },
              { 49228, 10, -4 },
              { 8451, 10, -4 },
              { -14155, 10, -4 },
              { -29062, 10, -4 },
              { 34371, 10, -4 },
              { 55018, 10, -4 },
              { 56413, 10, -4 },
              { 27763, 10, -4 },
              { 69916, 10, -4 },
              { 71242, 10, -4 },
              { 12549, 10, -4 },
              { -4051, 10, -4 },
              { -609, 10, -3 },
              { -19024, 10, -4 },
              { -26083, 10, -4 },
              { 4329, 10, -4 },
              { -21171, 10, -4 },
              { -36881, 10, -4 },
              { 1902, 10, -4 },
              { -10863, 10, -4 },
              { -50069, 10, -4 },
              { -34237, 10, -4 },
              { -60501, 10, -4 },
              { -44669, 10, -4 },
              { -57799, 10, -4 },
              { 50884, 10, -4 },
              { 31007, 10, -4 },
              { 32521, 10, -4 },
              { 50516, 10, -4 },
              { 52971, 10, -4 },
              { 5445, 10, -3 },
              { 52255, 10, -4 },
              { 30515, 10, -4 },
              { 30903, 10, -4 },
              { 7447, 10, -3 },
              { 7191, 10, -3 },
              { 73257, 10, -4 },
              { 76756, 10, -4 },
              { 8847, 10, -4 },
              { 8244, 10, -4 },
              { 13861, 10, -4 },
              { 14437, 10, -4 },
              { -31072, 10, -4 },
              { 9926, 10, -4 },
              { -12841, 10, -4 },
              { -24126, 10, -4 },
              { -70724, 10, -4 },
              { -42572, 10, -4 },
              { -65922, 10, -4 }
            },
            y {
              { 6447, 10, -4 },
              { -259, 10, -3 },
              { -10764, 10, -4 },
              { -126, 10, -3 },
              { -5688, 10, -4 },
              { 12104, 10, -4 },
              { -8687, 10, -4 },
              { -6144, 10, -4 },
              { -4257, 10, -4 },
              { -16276, 10, -4 },
              { -9118, 10, -4 },
              { -7322, 10, -4 },
              { -15061, 10, -4 },
              { 3369, 10, -4 },
              { 17037, 10, -4 },
              { 20992, 10, -4 },
              { -75, 10, -3 },
              { 26417, 10, -4 },
              { 34489, 10, -4 },
              { -10206, 10, -4 },
              { 39841, 10, -4 },
              { 43879, 10, -4 },
              { -623, 10, -3 },
              { -23477, 10, -4 },
              { -15426, 10, -4 },
              { -32673, 10, -4 },
              { -28648, 10, -4 },
              { -20901, 10, -4 },
              { -12522, 10, -4 },
              { 2096, 10, -4 },
              { -1173, 10, -3 },
              { 4575, 10, -4 },
              { 6502, 10, -4 },
              { -8352, 10, -4 },
              { -26883, 10, -4 },
              { -12411, 10, -4 },
              { -5327, 10, -4 },
              { -19891, 10, -4 },
              { -18059, 10, -4 },
              { -2219, 10, -4 },
              { -19433, 10, -4 },
              { -2083, 10, -3 },
              { 4652, 10, -4 },
              { 23606, 10, -4 },
              { 37906, 10, -4 },
              { 47116, 10, -4 },
              { 54338, 10, -4 },
              { -2692, 10, -3 },
              { -12289, 10, -4 },
              { -42962, 10, -4 },
              { -35806, 10, -4 }
            },
            z {
              { 4678, 10, -4 },
              { -951, 10, -4 },
              { -3103, 10, -4 },
              { 8464, 10, -4 },
              { 3668, 10, -4 },
              { -2805, 10, -4 },
              { -3782, 10, -4 },
              { 10061, 10, -4 },
              { -1469, 10, -3 },
              { 7657, 10, -4 },
              { 10031, 10, -4 },
              { -13442, 10, -4 },
              { 7389, 10, -4 },
              { 4681, 10, -4 },
              { 2, 10, -1 },
              { -1782, 10, -4 },
              { -24, 10, -4 },
              { 3038, 10, -4 },
              { -4462, 10, -4 },
              { -1144, 10, -4 },
              { 302, 10, -4 },
              { -3451, 10, -4 },
              { 1285, 10, -4 },
              { -468, 10, -3 },
              { 185, 10, -4 },
              { -5779, 10, -4 },
              { -3346, 10, -4 },
              { -3828, 10, -4 },
              { -13474, 10, -4 },
              { -3278, 10, -4 },
              { 18271, 10, -4 },
              { 10975, 10, -4 },
              { -14063, 10, -4 },
              { -23946, 10, -4 },
              { 7265, 10, -4 },
              { 17397, 10, -4 },
              { 19235, 10, -4 },
              { 9556, 10, -4 },
              { -14388, 10, -4 },
              { -21401, 10, -4 },
              { -1968, 10, -4 },
              { 15653, 10, -4 },
              { 14679, 10, -4 },
              { 585, 10, -3 },
              { -7418, 10, -4 },
              { 107, 10, -3 },
              { -561, 10, -3 },
              { -6739, 10, -4 },
              { 2076, 10, -4 },
              { -8551, 10, -4 },
              { -4208, 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 "0017E16700000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 812169, 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 { 50913, 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 {
                  "10411042 1 18337950198971476923",
                  "10595046 47 18261674779988692946",
                  "10670039 82 18262809454676823110",
                  "10693767 8 18126281089315229687",
                  "10940486 97 18270678783492327807",
                  "11056379 131 18339365141334230718",
                  "11524674 6 16487253278955192591",
                  "12107183 9 18341621413205812715",
                  "12166972 35 17749108920106772492",
                  "12553582 1 18337376206805331019",
                  "12788726 201 18261106318821890235",
                  "13631057 29 18410290294377843266",
                  "13673619 4 17988924500209466938",
                  "14068700 675 18334016112018547780",
                  "14117953 113 18342730845865742359",
                  "14347332 77 18407758127789548348",
                  "14394314 77 18409168788354400491",
                  "14415361 349 17846770832826277975",
                  "14767858 380 18040435512212347994",
                  "14790565 3 17403739943547862425",
                  "15419008 47 18059851775557670280",
                  "15461852 350 18410860937535881902",
                  "15705408 1 18047178941621281181",
                  "16087824 20 18265330613550021981",
                  "16994733 274 15068612761151572975",
                  "17686467 74 18340763849765182264",
                  "18336668 15 18040999557149763071",
                  "18608769 82 18341608218660207656",
                  "19427546 20 18261673662690677621",
                  "20567600 254 8790893960492251107",
                  "21049683 271 18114468976000338405",
                  "21267235 1 18338519746454231043",
                  "21304303 172 18202568359263283313",
                  "2132832 1 18113908169257106612",
                  "21344244 246 18047755089534610820",
                  "21403212 168 11095893626769708015",
                  "21796203 349 18046377307687916771",
                  "23559900 14 18195798799251391691",
                  "249057 25 17822013065595222762",
                  "249057 3 18411980278790039671",
                  "255183 451 18196931296028099799",
                  "283562 15 18262519191084188690",
                  "335352 9 18410287000987091127",
                  "4017518 198 17259623072319683784",
                  "4280585 95 18410851101016243079",
                  "4409770 3 18117828916411334325",
                  "46194498 28 18060702797921525948",
                  "497634 4 17845943931066397866",
                  "5969126 39 18411694383326520012",
                  "6058803 2 17753322072512962698",
                  "6700243 42 18057911077315367956",
                  "6898599 12 18117557319026214676",
                  "7237137 82 18187362082368109133",
                  "9555976 147 17978491063450307786"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 52258, 10, -2 },
                  { 1739, 10, -2 },
                  { 452, 10, -2 },
                  { 97, 10, -2 },
                  { 2634, 10, -2 },
                  { 556, 10, -2 },
                  { -11, 10, -2 },
                  { -1604, 10, -2 },
                  { -24, 10, -1 },
                  { -576, 10, -2 },
                  { -63, 10, -2 },
                  { 145, 10, -2 },
                  { -25, 10, -2 },
                  { -47, 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 { 1128216, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2865, 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 {
              3,
              129,
              126,
              62,
              144,
              94,
              52,
              142,
              66,
              75,
              29,
              70,
              121,
              49,
              79,
              135,
              35,
              53,
              158,
              11,
              139,
              124,
              120,
              33,
              159,
              110,
              64,
              119,
              67,
              101,
              80,
              154,
              58,
              89,
              74,
              102,
              10,
              140,
              152,
              71,
              1,
              145,
              51,
              63,
              78,
              127,
              21,
              137,
              113,
              28,
              155,
              65,
              138,
              118,
              132,
              151,
              98,
              123,
              92,
              103,
              128,
              47,
              59,
              107,
              112,
              148,
              105,
              15,
              136,
              149,
              73,
              77,
              115,
              143,
              43,
              22,
              76,
              87,
              83,
              91,
              111,
              134,
              60,
              150,
              114,
              116,
              147,
              156,
              82,
              133,
              96,
              6,
              2,
              61,
              45,
              68,
              117,
              81,
              95,
              108,
              41,
              153,
              122,
              86,
              57,
              31,
              157,
              106,
              27,
              146,
              131,
              42,
              34,
              141,
              100,
              109,
              32,
              38,
              130,
              48,
              4,
              85,
              55,
              13,
              39,
              30,
              36,
              23,
              99,
              69,
              93,
              8,
              56,
              14,
              97,
              88,
              12,
              7,
              54,
              90,
              26,
              44,
              25,
              9,
              20,
              16,
              24,
              17,
              40,
              72,
              125,
              46,
              19,
              18,
              50,
              37,
              84,
              104,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "34",
          "1 -0.19",
          "11 0.28",
          "12 0.28",
          "13 0.37",
          "14 0.41",
          "16 0.31",
          "17 0.62",
          "18 -0.15",
          "19 -0.15",
          "2 -0.56",
          "21 -0.15",
          "22 -0.15",
          "23 0.19",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.45",
          "3 -0.96",
          "4 -0.87",
          "43 0.4",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.62",
          "50 0.15",
          "51 0.15",
          "6 -0.62",
          "7 0.5",
          "8 0.5",
          "9 0.5"
        }
      },
      {
        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 { 72, 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 {
          "10",
          "1 2 acceptor",
          "1 3 cation",
          "1 3 donor",
          "1 4 donor",
          "3 4 5 14 cation",
          "3 5 6 17 cation",
          "6 15 16 18 19 21 22 rings",
          "6 2 3 8 9 11 12 rings",
          "6 20 23 24 25 26 27 rings",
          "6 5 6 14 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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 3
    }
  }
}