PC-Compounds ::= {
  {
    id {
      id cid 59092928
    },
    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 {
        s,
        o,
        o,
        o,
        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
      },
      charge {
        {
          aid 2,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        22,
        22,
        22
      },
      aid2 {
        2,
        3,
        4,
        21,
        6,
        7,
        23,
        24,
        8,
        25,
        26,
        9,
        27,
        28,
        10,
        29,
        30,
        13,
        15,
        31,
        11,
        32,
        33,
        12,
        34,
        35,
        14,
        36,
        37,
        17,
        18,
        16,
        38,
        39,
        40,
        41,
        42,
        22,
        43,
        44,
        19,
        45,
        20,
        46,
        21,
        47,
        21,
        48,
        49,
        50,
        51
      },
      order {
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 7,
        top 13,
        bottom 15,
        below 31,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 49357, 10, -4 },
              { 38527, 10, -4 },
              { 58036, 10, -4 },
              { 56764, 10, -4 },
              { -3644, 10, -4 },
              { -17814, 10, -4 },
              { 6401, 10, -4 },
              { -27115, 10, -4 },
              { 20417, 10, -4 },
              { -41086, 10, -4 },
              { -503, 10, -2 },
              { -64347, 10, -4 },
              { 27668, 10, -4 },
              { -74291, 10, -4 },
              { 28942, 10, -4 },
              { -88297, 10, -4 },
              { 31544, 10, -4 },
              { 30456, 10, -4 },
              { 38203, 10, -4 },
              { 37116, 10, -4 },
              { 40989, 10, -4 },
              { -97523, 10, -4 },
              { 24, 10, -3 },
              { -4246, 10, -4 },
              { -22084, 10, -4 },
              { -17221, 10, -4 },
              { 7167, 10, -4 },
              { 2144, 10, -4 },
              { -27808, 10, -4 },
              { -22868, 10, -4 },
              { 19083, 10, -4 },
              { -45418, 10, -4 },
              { -40359, 10, -4 },
              { -45822, 10, -4 },
              { -51122, 10, -4 },
              { -63514, 10, -4 },
              { -68533, 10, -4 },
              { -70374, 10, -4 },
              { -74925, 10, -4 },
              { 30232, 10, -4 },
              { 24243, 10, -4 },
              { 38906, 10, -4 },
              { -87718, 10, -4 },
              { -92537, 10, -4 },
              { 29425, 10, -4 },
              { 27518, 10, -4 },
              { 41056, 10, -4 },
              { 39084, 10, -4 },
              { -98529, 10, -4 },
              { -107491, 10, -4 },
              { -93707, 10, -4 }
            },
            y {
              { 25186, 10, -4 },
              { 35136, 10, -4 },
              { 26007, 10, -4 },
              { 24093, 10, -4 },
              { -17895, 10, -4 },
              { -18232, 10, -4 },
              { -27696, 10, -4 },
              { -7663, 10, -4 },
              { -27813, 10, -4 },
              { -8426, 10, -4 },
              { 2347, 10, -4 },
              { 2254, 10, -4 },
              { -14512, 10, -4 },
              { 12261, 10, -4 },
              { -39036, 10, -4 },
              { 11276, 10, -4 },
              { -7699, 10, -4 },
              { -9112, 10, -4 },
              { 4513, 10, -4 },
              { 3101, 10, -4 },
              { 9914, 10, -4 },
              { 21996, 10, -4 },
              { -7692, 10, -4 },
              { -19862, 10, -4 },
              { -28206, 10, -4 },
              { -16768, 10, -4 },
              { -25585, 10, -4 },
              { -37789, 10, -4 },
              { -9108, 10, -4 },
              { 2308, 10, -4 },
              { -30209, 10, -4 },
              { -18332, 10, -4 },
              { -717, 10, -3 },
              { 12234, 10, -4 },
              { 955, 10, -4 },
              { 4105, 10, -4 },
              { -7836, 10, -4 },
              { 22403, 10, -4 },
              { 1066, 10, -3 },
              { -37847, 10, -4 },
              { -48782, 10, -4 },
              { -39298, 10, -4 },
              { 12376, 10, -4 },
              { 1379, 10, -4 },
              { -11769, 10, -4 },
              { -1424, 10, -3 },
              { 9684, 10, -4 },
              { 7147, 10, -4 },
              { 21024, 10, -4 },
              { 21102, 10, -4 },
              { 32013, 10, -4 }
            },
            z {
              { -113, 10, -3 },
              { -1206, 10, -4 },
              { 10732, 10, -4 },
              { -13787, 10, -4 },
              { 3026, 10, -4 },
              { -2779, 10, -4 },
              { -3201, 10, -4 },
              { 321, 10, -3 },
              { 328, 10, -3 },
              { -3005, 10, -4 },
              { 2746, 10, -4 },
              { -3356, 10, -4 },
              { 2171, 10, -4 },
              { 2611, 10, -4 },
              { -2788, 10, -4 },
              { -3441, 10, -4 },
              { 13711, 10, -4 },
              { -10383, 10, -4 },
              { 12695, 10, -4 },
              { -114, 10, -2 },
              { 139, 10, -4 },
              { 2156, 10, -4 },
              { 1963, 10, -4 },
              { 13805, 10, -4 },
              { -1164, 10, -4 },
              { -13636, 10, -4 },
              { -13941, 10, -4 },
              { -2417, 10, -4 },
              { 14058, 10, -4 },
              { 1533, 10, -4 },
              { 13918, 10, -4 },
              { -117, 10, -3 },
              { -13875, 10, -4 },
              { 116, 10, -3 },
              { 13597, 10, -4 },
              { -14141, 10, -4 },
              { -2278, 10, -4 },
              { 1143, 10, -4 },
              { 13445, 10, -4 },
              { -13601, 10, -4 },
              { -107, 10, -3 },
              { 1765, 10, -4 },
              { -14332, 10, -4 },
              { -1394, 10, -4 },
              { 23561, 10, -4 },
              { -19499, 10, -4 },
              { 21814, 10, -4 },
              { -21288, 10, -4 },
              { 13013, 10, -4 },
              { -2274, 10, -4 },
              { -64, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "0385AFC000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 253054, 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 { 3559, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10066227 49 9511451222887064873",
                  "10498660 4 18271251641776973914",
                  "11211813 74 18337669712608040349",
                  "125118 31 18265053536497898873",
                  "12539765 74 17774163376359317287",
                  "12633257 1 15286474526233111354",
                  "13878862 14 18264190457712443695",
                  "13944108 23 18411420600726641320",
                  "13965767 371 17968646237977474702",
                  "14142895 15 18412260654524076751",
                  "14251757 52 18408322177634431705",
                  "14251764 75 18263363757896142132",
                  "14344974 204 9653373958586254996",
                  "14537116 161 17060334090350869961",
                  "14565420 104 18040713641673429235",
                  "14931854 50 17846509157141970088",
                  "15183329 4 17346599656582768329",
                  "155225 6 18262523726791855285",
                  "15840311 113 18337393739278058319",
                  "17810953 82 18334858350577905372",
                  "19427546 62 18410292502034270683",
                  "20157964 124 18410855422101586875",
                  "20715895 44 18410855507800219640",
                  "20721686 146 17702368745889217512",
                  "21298829 104 18410292540909977077",
                  "21344244 181 11743829275647273813",
                  "23522609 53 17100584149260224604",
                  "270888 7 18338797939458164232",
                  "33532 11 9295278444930819025",
                  "3472631 163 18343303699406859207",
                  "34797466 226 18131074784519969591",
                  "397830 11 18187376441599242979",
                  "4073 2 18333733529573654187",
                  "444735 82 18339080390110408489",
                  "44555599 121 18057609768527941073",
                  "445580 126 18412255138541136416",
                  "465052 167 8286202759949546507",
                  "5312510 48 18412826902173961969",
                  "54583773 228 18341607145699034319",
                  "59682541 52 16773526507629792662",
                  "60111433 81 18129654352330292497",
                  "6438161 24 10159695777277746293",
                  "6898599 12 18201432636740192591",
                  "7808743 9 18194399133486228322",
                  "9849439 229 18339917216320111202"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 43899, 10, -2 },
                  { 2376, 10, -2 },
                  { 417, 10, -2 },
                  { 104, 10, -2 },
                  { 7381, 10, -2 },
                  { 1, 10, -1 },
                  { 4, 10, -2 },
                  { -2505, 10, -2 },
                  { -34, 10, -2 },
                  { -739, 10, -2 },
                  { -27, 10, -2 },
                  { -141, 10, -2 },
                  { -2, 10, -1 },
                  { -41, 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 { 850999, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2664, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              63,
              38,
              56,
              75,
              57,
              14,
              7,
              41,
              79,
              36,
              19,
              15,
              27,
              92,
              45,
              49,
              43,
              13,
              50,
              67,
              37,
              76,
              90,
              6,
              44,
              74,
              81,
              55,
              28,
              23,
              84,
              68,
              73,
              3,
              11,
              39,
              62,
              47,
              17,
              26,
              31,
              40,
              72,
              9,
              52,
              83,
              24,
              89,
              2,
              32,
              70,
              58,
              8,
              71,
              30,
              86,
              46,
              5,
              65,
              66,
              69,
              87,
              29,
              42,
              82,
              33,
              51,
              59,
              12,
              85,
              91,
              22,
              4,
              34,
              64,
              80,
              25,
              18,
              10,
              78,
              20,
              54,
              77,
              88,
              53,
              48,
              16,
              60,
              35,
              21,
              61
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "15",
          "1 1.46",
          "13 -0.14",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.82",
          "20 -0.15",
          "21 -0.01",
          "3 -0.82",
          "4 -0.82",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "9 0.14"
        }
      },
      {
        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 { 11, 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 {
          "7",
          "1 15 hydrophobe",
          "1 2 acceptor",
          "1 22 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "4 1 2 3 4 anion",
          "6 13 17 18 19 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}