PC-Compounds ::= {
  {
    id {
      id cid 59818276
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 5,
          value 1
        },
        {
          aid 24,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        23,
        23,
        23
      },
      aid2 {
        12,
        13,
        16,
        6,
        12,
        26,
        12,
        17,
        22,
        24,
        7,
        8,
        10,
        14,
        9,
        25,
        11,
        16,
        11,
        27,
        28,
        15,
        17,
        29,
        30,
        31,
        18,
        19,
        23,
        32,
        20,
        33,
        21,
        34,
        22,
        35,
        22,
        36,
        37,
        38,
        39
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        triple,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { -9546, 10, -4 },
              { 66268, 10, -4 },
              { 13012, 10, -4 },
              { 4019, 10, -4 },
              { -72774, 10, -4 },
              { 27461, 10, -4 },
              { 3482, 10, -3 },
              { 34014, 10, -4 },
              { 47927, 10, -4 },
              { 48734, 10, -4 },
              { 55286, 10, -4 },
              { 311, 10, -3 },
              { -17347, 10, -4 },
              { 28064, 10, -4 },
              { -31596, 10, -4 },
              { 54763, 10, -4 },
              { -9078, 10, -4 },
              { -40292, 10, -4 },
              { -36676, 10, -4 },
              { -54068, 10, -4 },
              { -50453, 10, -4 },
              { -59148, 10, -4 },
              { 47917, 10, -4 },
              { -84417, 10, -4 },
              { 28291, 10, -4 },
              { 9877, 10, -4 },
              { 54621, 10, -4 },
              { 6613, 10, -3 },
              { 35145, 10, -4 },
              { 20444, 10, -4 },
              { 2342, 10, -3 },
              { -11716, 10, -4 },
              { -36609, 10, -4 },
              { -30208, 10, -4 },
              { -60772, 10, -4 },
              { -54326, 10, -4 },
              { 42264, 10, -4 },
              { 41316, 10, -4 },
              { 55536, 10, -4 }
            },
            y {
              { -5274, 10, -4 },
              { 16966, 10, -4 },
              { -9593, 10, -4 },
              { 11495, 10, -4 },
              { -1703, 10, -4 },
              { -9149, 10, -4 },
              { -20733, 10, -4 },
              { 3046, 10, -4 },
              { 3657, 10, -4 },
              { -20123, 10, -4 },
              { -7928, 10, -4 },
              { -798, 10, -4 },
              { 5328, 10, -4 },
              { -33928, 10, -4 },
              { 3527, 10, -4 },
              { 1637, 10, -3 },
              { 1548, 10, -3 },
              { 13898, 10, -4 },
              { -8593, 10, -4 },
              { 12152, 10, -4 },
              { -10341, 10, -4 },
              { 32, 10, -4 },
              { 29401, 10, -4 },
              { -3188, 10, -4 },
              { 12008, 10, -4 },
              { -18893, 10, -4 },
              { -29051, 10, -4 },
              { -7638, 10, -4 },
              { -41713, 10, -4 },
              { -33315, 10, -4 },
              { -37203, 10, -4 },
              { 25356, 10, -4 },
              { 23443, 10, -4 },
              { -16895, 10, -4 },
              { 20285, 10, -4 },
              { -19816, 10, -4 },
              { 33311, 10, -4 },
              { 27856, 10, -4 },
              { 36664, 10, -4 }
            },
            z {
              { 1, 10, -1 },
              { 8101, 10, -4 },
              { 1493, 10, -4 },
              { -5803, 10, -4 },
              { 2753, 10, -4 },
              { 64, 10, -3 },
              { -1853, 10, -4 },
              { 2342, 10, -4 },
              { 1548, 10, -4 },
              { -2645, 10, -4 },
              { -944, 10, -4 },
              { -1256, 10, -4 },
              { -2503, 10, -4 },
              { -3718, 10, -4 },
              { -1146, 10, -4 },
              { 3321, 10, -4 },
              { -6625, 10, -4 },
              { -4519, 10, -4 },
              { 353, 10, -3 },
              { -3212, 10, -4 },
              { 4838, 10, -4 },
              { 1467, 10, -4 },
              { -667, 10, -4 },
              { 3859, 10, -4 },
              { 4562, 10, -4 },
              { 4187, 10, -4 },
              { -458, 10, -3 },
              { -1633, 10, -4 },
              { -6767, 10, -4 },
              { -1156, 10, -3 },
              { 5641, 10, -4 },
              { -10113, 10, -4 },
              { -819, 10, -3 },
              { 625, 10, -3 },
              { -5863, 10, -4 },
              { 8489, 10, -4 },
              { 7827, 10, -4 },
              { -9245, 10, -4 },
              { -3652, 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 "0390C12400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 659574, 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 { 30447, 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 18187361073594204384",
                  "10165383 225 18339643447543481300",
                  "10411042 1 17980200791421753982",
                  "10595046 47 18343863299301347107",
                  "10835480 77 18336539426827438709",
                  "12107183 9 17479464434490652923",
                  "12236239 1 18060701680480760821",
                  "12516196 113 18410855452097604273",
                  "12596602 18 17988929959450458227",
                  "12730499 353 18411702076230411410",
                  "13073987 5 18339925918398502361",
                  "13533116 47 18202562860670851147",
                  "13685833 64 18334581226930638035",
                  "13899415 154 17275386520806101729",
                  "13955234 65 18341605981035435770",
                  "14170010 4 18260551142959805717",
                  "14251732 16 18410575102375711091",
                  "14251764 18 18131353021122720649",
                  "14341114 176 18413392020674242081",
                  "14461889 52 18334012830283660722",
                  "14849402 71 18202005477760781497",
                  "14933364 13 18411983538037299065",
                  "15419008 91 17749657563777871341",
                  "15716309 27 18201718445174730935",
                  "16120349 18 18412260675419008449",
                  "17844677 252 18340774732189131304",
                  "1813 80 17022907821983080327",
                  "19427546 62 18337954597266349522",
                  "1979834 28 18408320012902531020",
                  "20157964 124 18412545409948504962",
                  "21130935 74 18411986824194079283",
                  "21267235 1 18338803316462034286",
                  "21315763 28 18411136905298577299",
                  "21521721 280 18413674621243705611",
                  "220451 1 17489863839342618527",
                  "22149856 69 18337688442353451873",
                  "22224240 67 18411977000659250795",
                  "23081809 10 17632572726329420805",
                  "23559900 14 18336826386419045418",
                  "239999 70 18271811173221634638",
                  "255183 451 17843132411695823934",
                  "3004659 81 17894635824666350126",
                  "3383291 50 17531539767285510587",
                  "3411729 13 16154570833873214644",
                  "34797466 226 17989494017209977772",
                  "4073 2 18187088398546742451",
                  "4325135 7 18411419527057981860",
                  "4340502 62 18335417976538044650",
                  "444735 82 18261115187945888645",
                  "5104073 3 18262800661771174513",
                  "621550 34 18334007264527939966"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 46723, 10, -2 },
                  { 2031, 10, -2 },
                  { 258, 10, -2 },
                  { 71, 10, -2 },
                  { 2303, 10, -2 },
                  { 54, 10, -2 },
                  { -1, 10, -2 },
                  { -204, 10, -2 },
                  { 312, 10, -2 },
                  { -519, 10, -2 },
                  { -25, 10, -2 },
                  { -1, 10, -2 },
                  { -6, 10, -2 },
                  { 126, 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 { 1017296, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 255, 10, 0 }
              }
            }
          }
        },
        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,
              20,
              27,
              14,
              13,
              54,
              16,
              7,
              29,
              10,
              9,
              24,
              12,
              25,
              22,
              17,
              18,
              8,
              2,
              26,
              5,
              40,
              15,
              28,
              33,
              3,
              4,
              38,
              11,
              43,
              32,
              47,
              42,
              6,
              49,
              23,
              44,
              34,
              48,
              19,
              35,
              21,
              52,
              41,
              31,
              45,
              30,
              36,
              39,
              46,
              55,
              50,
              37,
              53,
              51
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "33",
          "1 -0.28",
          "10 -0.15",
          "11 -0.15",
          "12 0.56",
          "13 0.09",
          "14 0.14",
          "15 0.05",
          "16 0.42",
          "17 0.08",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 0.14",
          "23 0.06",
          "24 -0.37",
          "25 0.15",
          "26 0.4",
          "27 0.15",
          "28 0.15",
          "3 -0.58",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "4 -0.57",
          "5 0.23",
          "6 0.1",
          "7 -0.14",
          "8 -0.15",
          "9 0.09"
        }
      },
      {
        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 { 4, 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 {
          "6",
          "1 2 acceptor",
          "1 3 donor",
          "3 3 4 12 cation",
          "5 1 4 12 13 17 rings",
          "6 15 18 19 20 21 22 rings",
          "6 6 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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 23
    }
  }
}