PC-Compounds ::= {
  {
    id {
      id cid 68701412
    },
    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
      },
      element {
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        22,
        22,
        23
      },
      aid2 {
        10,
        12,
        24,
        44,
        24,
        18,
        23,
        21,
        7,
        8,
        25,
        26,
        9,
        27,
        28,
        10,
        29,
        30,
        11,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        14,
        15,
        16,
        17,
        18,
        16,
        21,
        17,
        38,
        39,
        40,
        19,
        20,
        24,
        22,
        41,
        23,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { -2106, 10, -3 },
              { 35076, 10, -4 },
              { 18457, 10, -4 },
              { 41708, 10, -4 },
              { -1276, 10, -3 },
              { -52937, 10, -4 },
              { -66968, 10, -4 },
              { -43295, 10, -4 },
              { -76548, 10, -4 },
              { -29588, 10, -4 },
              { -90514, 10, -4 },
              { -7659, 10, -4 },
              { 19613, 10, -4 },
              { -685, 10, -4 },
              { -998, 10, -4 },
              { 12951, 10, -4 },
              { 12637, 10, -4 },
              { 33757, 10, -4 },
              { 3848, 10, -3 },
              { 5225, 10, -3 },
              { -7352, 10, -4 },
              { 60754, 10, -4 },
              { 55034, 10, -4 },
              { 29649, 10, -4 },
              { -53695, 10, -4 },
              { -4883, 10, -3 },
              { -66232, 10, -4 },
              { -71119, 10, -4 },
              { -4225, 10, -3 },
              { -47348, 10, -4 },
              { -72762, 10, -4 },
              { -77086, 10, -4 },
              { -25498, 10, -4 },
              { -30433, 10, -4 },
              { -90369, 10, -4 },
              { -94693, 10, -4 },
              { -97204, 10, -4 },
              { -6268, 10, -4 },
              { 18397, 10, -4 },
              { 17688, 10, -4 },
              { 56651, 10, -4 },
              { 71519, 10, -4 },
              { 61231, 10, -4 },
              { 29062, 10, -4 }
            },
            y {
              { 12721, 10, -4 },
              { -32704, 10, -4 },
              { -18398, 10, -4 },
              { 1172, 10, -3 },
              { 26211, 10, -4 },
              { -6981, 10, -4 },
              { -4009, 10, -4 },
              { 4793, 10, -4 },
              { -15875, 10, -4 },
              { 1482, 10, -4 },
              { -12197, 10, -4 },
              { 10169, 10, -4 },
              { 4728, 10, -4 },
              { 14017, 10, -4 },
              { 3598, 10, -4 },
              { 11296, 10, -4 },
              { 878, 10, -4 },
              { 1902, 10, -4 },
              { -988, 10, -3 },
              { -11705, 10, -4 },
              { 2075, 10, -3 },
              { -183, 10, -3 },
              { 9593, 10, -4 },
              { -20279, 10, -4 },
              { -9844, 10, -4 },
              { -15643, 10, -4 },
              { -961, 10, -4 },
              { 454, 10, -3 },
              { 7623, 10, -4 },
              { 13622, 10, -4 },
              { -24279, 10, -4 },
              { -19227, 10, -4 },
              { -7327, 10, -4 },
              { -762, 10, -4 },
              { -9047, 10, -4 },
              { -404, 10, -3 },
              { -20816, 10, -4 },
              { 617, 10, -4 },
              { 143, 10, -2 },
              { -4233, 10, -4 },
              { -20643, 10, -4 },
              { -302, 10, -3 },
              { 17595, 10, -4 },
              { -39642, 10, -4 }
            },
            z {
              { -7686, 10, -4 },
              { 6521, 10, -4 },
              { 12503, 10, -4 },
              { -7813, 10, -4 },
              { 24534, 10, -4 },
              { -4973, 10, -4 },
              { 389, 10, -4 },
              { -3617, 10, -4 },
              { -744, 10, -4 },
              { -9371, 10, -4 },
              { 4034, 10, -4 },
              { -6336, 10, -4 },
              { -4127, 10, -4 },
              { 5114, 10, -4 },
              { -16683, 10, -4 },
              { 6219, 10, -4 },
              { -15578, 10, -4 },
              { -2999, 10, -4 },
              { 2554, 10, -4 },
              { 3211, 10, -4 },
              { 15837, 10, -4 },
              { -1637, 10, -4 },
              { -7004, 10, -4 },
              { 7651, 10, -4 },
              { -15537, 10, -4 },
              { 364, 10, -4 },
              { 10903, 10, -4 },
              { -5095, 10, -4 },
              { 6931, 10, -4 },
              { -8712, 10, -4 },
              { 5185, 10, -4 },
              { -11166, 10, -4 },
              { -4252, 10, -4 },
              { -20066, 10, -4 },
              { 14517, 10, -4 },
              { -1952, 10, -4 },
              { 3168, 10, -4 },
              { -25705, 10, -4 },
              { 15157, 10, -4 },
              { -2374, 10, -3 },
              { 755, 10, -3 },
              { -1204, 10, -4 },
              { -10914, 10, -4 },
              { 9975, 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 "04184CE400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 655392, 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 { 50805, 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 {
                  "10299344 5 18408888451871122623",
                  "106641 1 17632292410524342754",
                  "10693767 8 15575258931479967193",
                  "11646440 116 16630250277323061875",
                  "11796584 16 18336259029955571463",
                  "12236239 1 18271242717251670596",
                  "12553582 1 17489009505427276972",
                  "12596602 18 18341895151796702320",
                  "12788726 201 17917430873995156249",
                  "13668630 136 16950563320800454895",
                  "13685833 64 18186521021183171367",
                  "13899415 154 17917995000891020049",
                  "14251764 18 18342741832438992623",
                  "15183329 4 15936124167228871297",
                  "15238133 3 12319446740775227178",
                  "15301273 46 16415206659080333909",
                  "15475509 35 18411971464831632411",
                  "15537594 2 18341887511340312735",
                  "17134984 74 17530962492898822779",
                  "17492 89 18121777236306160086",
                  "18335252 114 9727639380118494867",
                  "200 152 18335698308995445364",
                  "20567600 247 18187361048104046795",
                  "20645477 70 17750231422952907206",
                  "21267235 1 18272654532798819508",
                  "21344244 181 16805605858855574251",
                  "21521239 73 16443057279420592185",
                  "23522609 53 18195838291313122437",
                  "23569917 315 18263643975482215642",
                  "23576562 1 11603408458977240899",
                  "2838139 119 10159697980738705851",
                  "33382 64 18333448729600457903",
                  "3411729 13 17201908456603571504",
                  "4340502 62 18334287700112002132",
                  "439807 62 18335420171682895427",
                  "46194498 28 16660644089818299191",
                  "465052 167 18273495671551390925",
                  "58260988 393 18131630050428940152",
                  "8863177 126 18198058282672223203"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 46634, 10, -2 },
                  { 1858, 10, -2 },
                  { 231, 10, -2 },
                  { 142, 10, -2 },
                  { 4067, 10, -2 },
                  { 68, 10, -2 },
                  { 33, 10, -2 },
                  { 1127, 10, -2 },
                  { 4, 10, -2 },
                  { -104, 10, -2 },
                  { 142, 10, -2 },
                  { -4, 10, -2 },
                  { -7, 10, -1 },
                  { -113, 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 { 981544, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2595, 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,
              139,
              196,
              35,
              163,
              7,
              55,
              118,
              58,
              182,
              46,
              32,
              117,
              216,
              209,
              31,
              191,
              150,
              79,
              100,
              167,
              132,
              194,
              81,
              210,
              180,
              195,
              140,
              181,
              144,
              125,
              198,
              221,
              39,
              123,
              187,
              26,
              76,
              38,
              74,
              166,
              200,
              212,
              169,
              147,
              197,
              199,
              217,
              124,
              90,
              29,
              213,
              168,
              141,
              189,
              131,
              111,
              64,
              99,
              219,
              203,
              120,
              151,
              122,
              94,
              158,
              149,
              184,
              51,
              15,
              162,
              107,
              165,
              37,
              21,
              177,
              109,
              128,
              42,
              152,
              172,
              36,
              84,
              77,
              133,
              59,
              52,
              41,
              101,
              68,
              80,
              72,
              202,
              104,
              126,
              85,
              73,
              50,
              75,
              129,
              171,
              3,
              185,
              91,
              48,
              136,
              70,
              135,
              93,
              69,
              211,
              154,
              66,
              161,
              33,
              78,
              92,
              179,
              24,
              146,
              153,
              110,
              193,
              143,
              43,
              54,
              82,
              28,
              44,
              206,
              47,
              112,
              11,
              103,
              88,
              175,
              190,
              201,
              215,
              142,
              188,
              60,
              63,
              114,
              178,
              34,
              23,
              56,
              218,
              105,
              106,
              87,
              127,
              116,
              115,
              119,
              164,
              71,
              89,
              159,
              148,
              57,
              2,
              25,
              145,
              208,
              40,
              173,
              12,
              102,
              18,
              205,
              61,
              10,
              65,
              13,
              20,
              113,
              96,
              108,
              45,
              138,
              192,
              98,
              183,
              62,
              157,
              95,
              49,
              27,
              83,
              19,
              130,
              53,
              14,
              207,
              4,
              137,
              16,
              121,
              134,
              30,
              8,
              160,
              86,
              97,
              220,
              6,
              204,
              9,
              176,
              22,
              186,
              5,
              67,
              17,
              170,
              214,
              156,
              155,
              174
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "25",
          "1 -0.36",
          "10 0.28",
          "12 0.08",
          "14 0.07",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.31",
          "19 0.09",
          "2 -0.65",
          "20 -0.15",
          "21 0.48",
          "22 -0.15",
          "23 0.16",
          "24 0.63",
          "3 -0.57",
          "38 0.15",
          "39 0.15",
          "4 -0.62",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.5",
          "5 -0.56"
        }
      },
      {
        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 { 8, 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 1 acceptor",
          "1 11 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "3 2 3 24 anion",
          "4 6 7 8 9 hydrophobe",
          "6 12 13 14 15 16 17 rings",
          "6 4 18 19 20 22 23 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 1
    }
  }
}