PC-Compounds ::= {
  {
    id {
      id cid 60364348
    },
    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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        20,
        14,
        5,
        14,
        31,
        13,
        15,
        40,
        6,
        10,
        11,
        16,
        27,
        28,
        8,
        12,
        13,
        9,
        29,
        30,
        14,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        15,
        18,
        17,
        19,
        41,
        42,
        43,
        22,
        23,
        20,
        44,
        21,
        45,
        21,
        46,
        24,
        47,
        25,
        48,
        26,
        49,
        26,
        50,
        51
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51
        },
        conformers {
          {
            x {
              { 37493, 10, -4 },
              { 21846, 10, -4 },
              { 9946, 10, -4 },
              { -11596, 10, -4 },
              { 21424, 10, -4 },
              { 31303, 10, -4 },
              { -5412, 10, -4 },
              { -5362, 10, -4 },
              { -2258, 10, -4 },
              { 16592, 10, -4 },
              { 2853, 10, -3 },
              { 4991, 10, -4 },
              { -15471, 10, -4 },
              { 11251, 10, -4 },
              { 861, 10, -4 },
              { 25674, 10, -4 },
              { -2818, 10, -3 },
              { 17565, 10, -4 },
              { 8708, 10, -4 },
              { 25521, 10, -4 },
              { 21141, 10, -4 },
              { -37501, 10, -4 },
              { -31137, 10, -4 },
              { -4978, 10, -3 },
              { -43414, 10, -4 },
              { -52735, 10, -4 },
              { 40035, 10, -4 },
              { 35306, 10, -4 },
              { -14998, 10, -4 },
              { 2092, 10, -4 },
              { 722, 10, -4 },
              { -1976, 10, -4 },
              { -10278, 10, -4 },
              { 10292, 10, -4 },
              { 25018, 10, -4 },
              { 1052, 10, -3 },
              { 36482, 10, -4 },
              { 21538, 10, -4 },
              { 3325, 10, -3 },
              { -17046, 10, -4 },
              { 16877, 10, -4 },
              { 33226, 10, -4 },
              { 22941, 10, -4 },
              { 21158, 10, -4 },
              { 5307, 10, -4 },
              { 27486, 10, -4 },
              { -3545, 10, -3 },
              { -23979, 10, -4 },
              { -57049, 10, -4 },
              { -45713, 10, -4 },
              { -62296, 10, -4 }
            },
            y {
              { 34167, 10, -4 },
              { -11914, 10, -4 },
              { -21693, 10, -4 },
              { 1818, 10, -3 },
              { -24696, 10, -4 },
              { -33872, 10, -4 },
              { 9264, 10, -4 },
              { 1174, 10, -4 },
              { -1354, 10, -3 },
              { -31194, 10, -4 },
              { -11489, 10, -4 },
              { 17894, 10, -4 },
              { 9652, 10, -4 },
              { -15487, 10, -4 },
              { 23358, 10, -4 },
              { -47454, 10, -4 },
              { 2809, 10, -4 },
              { 21591, 10, -4 },
              { 32371, 10, -4 },
              { 30596, 10, -4 },
              { 3589, 10, -3 },
              { 4814, 10, -4 },
              { -5803, 10, -4 },
              { -1796, 10, -4 },
              { -12413, 10, -4 },
              { -10409, 10, -4 },
              { -35695, 10, -4 },
              { -29024, 10, -4 },
              { 2034, 10, -4 },
              { 5277, 10, -4 },
              { -24234, 10, -4 },
              { -19004, 10, -4 },
              { -18082, 10, -4 },
              { -24274, 10, -4 },
              { -34095, 10, -4 },
              { -4011, 10, -3 },
              { -13147, 10, -4 },
              { -4216, 10, -4 },
              { -6769, 10, -4 },
              { 20405, 10, -4 },
              { -46416, 10, -4 },
              { -5308, 10, -3 },
              { -53453, 10, -4 },
              { 17584, 10, -4 },
              { 36497, 10, -4 },
              { 42866, 10, -4 },
              { 11578, 10, -4 },
              { -753, 10, -3 },
              { -216, 10, -4 },
              { -19128, 10, -4 },
              { -15553, 10, -4 }
            },
            z {
              { -681, 10, -3 },
              { -16861, 10, -4 },
              { 498, 10, -4 },
              { 10959, 10, -4 },
              { 8893, 10, -4 },
              { 13, 10, -2 },
              { -8405, 10, -4 },
              { -21117, 10, -4 },
              { -18439, 10, -4 },
              { 21933, 10, -4 },
              { 1225, 10, -3 },
              { -3956, 10, -4 },
              { 974, 10, -4 },
              { -11783, 10, -4 },
              { 8213, 10, -4 },
              { -2748, 10, -4 },
              { 1371, 10, -4 },
              { -9132, 10, -4 },
              { 15496, 10, -4 },
              { -1956, 10, -4 },
              { 10166, 10, -4 },
              { -8811, 10, -4 },
              { 11936, 10, -4 },
              { -8428, 10, -4 },
              { 12319, 10, -4 },
              { 2137, 10, -4 },
              { 7714, 10, -4 },
              { -7663, 10, -4 },
              { -26245, 10, -4 },
              { -28038, 10, -4 },
              { 3912, 10, -4 },
              { -27943, 10, -4 },
              { -12512, 10, -4 },
              { 27652, 10, -4 },
              { 28302, 10, -4 },
              { 20033, 10, -4 },
              { 19617, 10, -4 },
              { 16546, 10, -4 },
              { 3585, 10, -4 },
              { 19179, 10, -4 },
              { -9167, 10, -4 },
              { -8338, 10, -4 },
              { 5978, 10, -4 },
              { -18564, 10, -4 },
              { 24935, 10, -4 },
              { 15572, 10, -4 },
              { -17073, 10, -4 },
              { 19939, 10, -4 },
              { -16341, 10, -4 },
              { 2054, 10, -3 },
              { 2438, 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 "0399163C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 555207, 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 { 45762, 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 {
                  "10305334 12 16335770422396213432",
                  "107951 10 17977109290434528932",
                  "1100329 8 18341327915882657382",
                  "11552529 35 17471291756167501538",
                  "11578080 2 17967809406238357725",
                  "12156800 1 13001020550842976059",
                  "12539773 59 13105545855728486953",
                  "12592029 89 18268428108648824649",
                  "12788726 201 17690863171682404585",
                  "13083527 12 18343008987609778893",
                  "131258 43 18125738794255771742",
                  "13140716 1 18126559261240406608",
                  "133893 2 18337409183216024785",
                  "13533116 47 18410575115840992011",
                  "14787075 74 18193585378827614070",
                  "14866123 147 17835238227229193770",
                  "14955137 171 18272083907759841544",
                  "15927050 60 18051412074631854694",
                  "20567600 347 18122630710705504155",
                  "20600515 1 17838055901309957157",
                  "21120745 212 17909283381739023750",
                  "21421861 104 18269578082095314081",
                  "22956985 138 18333446573242649706",
                  "23419403 2 17896856834138916207",
                  "23559900 14 18262228916157214435",
                  "238918 7 17545906161231783714",
                  "3298306 158 18267017439372478321",
                  "3383291 50 18341344387736261534",
                  "35225 105 17472421427038929280",
                  "3759504 43 17831866020239503452",
                  "394222 165 17988368199271529969",
                  "4058900 60 18191601932375803165",
                  "5265222 85 17756440609702040388",
                  "6669772 16 18268439117114078844",
                  "81228 2 17407405732678579901"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51196, 10, -2 },
                  { 738, 10, -2 },
                  { 546, 10, -2 },
                  { 181, 10, -2 },
                  { 994, 10, -2 },
                  { 32, 10, -2 },
                  { 9, 10, -2 },
                  { -443, 10, -2 },
                  { -76, 10, -2 },
                  { -857, 10, -2 },
                  { -144, 10, -2 },
                  { -27, 10, -2 },
                  { -42, 10, -2 },
                  { -1, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1101041, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2849, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              96,
              2,
              82,
              48,
              23,
              103,
              86,
              104,
              50,
              99,
              78,
              83,
              11,
              60,
              106,
              92,
              88,
              39,
              95,
              37,
              49,
              107,
              79,
              98,
              73,
              63,
              90,
              101,
              41,
              15,
              80,
              9,
              53,
              30,
              51,
              94,
              26,
              81,
              61,
              87,
              35,
              56,
              89,
              17,
              77,
              14,
              100,
              6,
              75,
              105,
              34,
              67,
              52,
              66,
              72,
              19,
              38,
              65,
              71,
              44,
              58,
              57,
              32,
              74,
              85,
              102,
              55,
              40,
              10,
              18,
              76,
              59,
              16,
              24,
              93,
              20,
              21,
              54,
              33,
              12,
              25,
              31,
              22,
              91,
              84,
              7,
              4,
              3,
              97,
              5,
              8,
              47,
              13,
              45,
              69,
              64,
              29,
              42,
              68,
              70,
              28,
              43,
              27,
              36,
              46,
              62
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "31",
          "1 -0.19",
          "13 -0.2",
          "14 0.57",
          "15 -0.15",
          "17 0.05",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.19",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "3 -0.73",
          "31 0.37",
          "4 0.03",
          "40 0.27",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 0.3",
          "50 0.15",
          "51 0.15",
          "7 -0.18",
          "8 0.18",
          "9 0.06"
        }
      },
      {
        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 {
          "9",
          "1 16 hydrophobe",
          "1 2 acceptor",
          "1 3 donor",
          "1 4 cation",
          "1 4 donor",
          "3 5 10 11 hydrophobe",
          "5 4 7 12 13 15 rings",
          "6 12 15 18 19 20 21 rings",
          "6 17 22 23 24 25 26 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}