PC-Compounds ::= {
  {
    id {
      id cid 60346744
    },
    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,
        52
      },
      element {
        s,
        o,
        o,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27
      },
      aid2 {
        13,
        14,
        12,
        18,
        7,
        11,
        12,
        9,
        18,
        35,
        21,
        26,
        27,
        10,
        28,
        29,
        12,
        15,
        16,
        13,
        15,
        19,
        20,
        22,
        30,
        31,
        17,
        18,
        23,
        32,
        33,
        17,
        34,
        36,
        24,
        37,
        25,
        38,
        24,
        25,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 14,
        above 1,
        top 18,
        bottom 23,
        below 32,
        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,
          52
        },
        conformers {
          {
            x {
              { -50229, 10, -4 },
              { 4064, 10, -4 },
              { -70263, 10, -4 },
              { 8055, 10, -4 },
              { -47664, 10, -4 },
              { 65914, 10, -4 },
              { 20521, 10, -4 },
              { -11592, 10, -4 },
              { -35603, 10, -4 },
              { 32477, 10, -4 },
              { 369, 10, -3 },
              { 692, 10, -4 },
              { -3526, 10, -3 },
              { -60013, 10, -4 },
              { -23761, 10, -4 },
              { -11214, 10, -4 },
              { -23013, 10, -4 },
              { -59969, 10, -4 },
              { 40573, 10, -4 },
              { 35485, 10, -4 },
              { 54687, 10, -4 },
              { -5166, 10, -4 },
              { -74144, 10, -4 },
              { 51678, 10, -4 },
              { 46589, 10, -4 },
              { 69123, 10, -4 },
              { 74344, 10, -4 },
              { 20334, 10, -4 },
              { 21186, 10, -4 },
              { 12478, 10, -4 },
              { -171, 10, -3 },
              { -55447, 10, -4 },
              { -24039, 10, -4 },
              { -1792, 10, -4 },
              { -47316, 10, -4 },
              { -22505, 10, -4 },
              { 38338, 10, -4 },
              { 29371, 10, -4 },
              { -8377, 10, -4 },
              { 213, 10, -4 },
              { -14114, 10, -4 },
              { -79341, 10, -4 },
              { -7411, 10, -3 },
              { -80134, 10, -4 },
              { 57659, 10, -4 },
              { 48518, 10, -4 },
              { 78107, 10, -4 },
              { 61024, 10, -4 },
              { 71161, 10, -4 },
              { 82609, 10, -4 },
              { 78895, 10, -4 },
              { 68688, 10, -4 }
            },
            y {
              { -21971, 10, -4 },
              { 6487, 10, -4 },
              { 9765, 10, -4 },
              { 13663, 10, -4 },
              { 766, 10, -3 },
              { -13123, 10, -4 },
              { 20614, 10, -4 },
              { 168, 10, -4 },
              { 441, 10, -4 },
              { 11732, 10, -4 },
              { 14036, 10, -4 },
              { 7021, 10, -4 },
              { -13034, 10, -4 },
              { -8119, 10, -4 },
              { 6963, 10, -4 },
              { -13203, 10, -4 },
              { -1982, 10, -3 },
              { 3532, 10, -4 },
              { 13244, 10, -4 },
              { 1964, 10, -4 },
              { -4775, 10, -4 },
              { 26019, 10, -4 },
              { -12979, 10, -4 },
              { 4991, 10, -4 },
              { -629, 10, -3 },
              { -23306, 10, -4 },
              { -11679, 10, -4 },
              { 2405, 10, -3 },
              { 29658, 10, -4 },
              { 14322, 10, -4 },
              { 489, 10, -3 },
              { -4602, 10, -4 },
              { 17361, 10, -4 },
              { -18618, 10, -4 },
              { 16589, 10, -4 },
              { -30317, 10, -4 },
              { 20812, 10, -4 },
              { 704, 10, -4 },
              { 26029, 10, -4 },
              { 35376, 10, -4 },
              { 26131, 10, -4 },
              { -16308, 10, -4 },
              { -21221, 10, -4 },
              { -4893, 10, -4 },
              { 6564, 10, -4 },
              { -13719, 10, -4 },
              { -28925, 10, -4 },
              { -30631, 10, -4 },
              { -18862, 10, -4 },
              { -18873, 10, -4 },
              { -1719, 10, -4 },
              { -13506, 10, -4 }
            },
            z {
              { -3438, 10, -4 },
              { 22703, 10, -4 },
              { 2706, 10, -4 },
              { 817, 10, -4 },
              { 4724, 10, -4 },
              { -3499, 10, -4 },
              { 3708, 10, -4 },
              { 7107, 10, -4 },
              { 3854, 10, -4 },
              { 1816, 10, -4 },
              { -13124, 10, -4 },
              { 10799, 10, -4 },
              { 83, 10, -4 },
              { -9775, 10, -4 },
              { 7502, 10, -4 },
              { 3241, 10, -4 },
              { -181, 10, -4 },
              { 6, 10, -4 },
              { -9442, 10, -4 },
              { 11309, 10, -4 },
              { -1711, 10, -4 },
              { -15845, 10, -4 },
              { -12803, 10, -4 },
              { -11205, 10, -4 },
              { 9546, 10, -4 },
              { 6303, 10, -4 },
              { -15201, 10, -4 },
              { 14128, 10, -4 },
              { -2455, 10, -4 },
              { -19656, 10, -4 },
              { -15711, 10, -4 },
              { -19108, 10, -4 },
              { 10701, 10, -4 },
              { 2951, 10, -4 },
              { 9574, 10, -4 },
              { -2978, 10, -4 },
              { -16914, 10, -4 },
              { 2019, 10, -3 },
              { -2631, 10, -3 },
              { -13993, 10, -4 },
              { -9596, 10, -4 },
              { -3742, 10, -4 },
              { -20024, 10, -4 },
              { -1715, 10, -3 },
              { -20125, 10, -4 },
              { 17221, 10, -4 },
              { 3511, 10, -4 },
              { 7198, 10, -4 },
              { 16108, 10, -4 },
              { -15149, 10, -4 },
              { -15598, 10, -4 },
              { -24406, 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 "0398D17800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 930112, 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 { 3554, 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 {
                  "10670039 82 15792004541876922884",
                  "11724838 91 10303807675213474592",
                  "11796584 16 18202005477005809126",
                  "12166972 35 18338234990048653121",
                  "12236239 1 18261391183002570137",
                  "12895836 83 13551479193611328960",
                  "12895837 130 11747808434050933914",
                  "13533116 47 18131067186205955608",
                  "13782708 43 17559673035466231271",
                  "14068700 675 18202285796726443096",
                  "14251752 14 18187082828174073476",
                  "14347332 77 18042117675161420712",
                  "14787075 74 10159703503697071365",
                  "15183329 4 18261107482942513207",
                  "15188451 53 17346881152248156122",
                  "15198563 99 16733540516438117076",
                  "15276724 80 18040718078026532060",
                  "15420108 30 17907021677710538649",
                  "15475509 8 18040716965460852333",
                  "15510800 12 17703242775147945982",
                  "16994733 274 11458419133250018807",
                  "17349148 13 17345769593237244889",
                  "17492 89 18048601718041798619",
                  "18603816 31 17988349442843868119",
                  "18643901 69 18337116662036862734",
                  "19377110 9 10519714375413200869",
                  "2026 5 17489588961494412151",
                  "20567600 234 13614237113975035186",
                  "21267235 1 18409731798827955363",
                  "21304304 249 17775289374190720614",
                  "21307412 95 18186811287404692202",
                  "21637258 2 18202561774539977776",
                  "21641784 216 15719663278002179516",
                  "22079108 93 10879995757017584576",
                  "221357 26 17821729412748554164",
                  "22224240 67 11815895656576358877",
                  "23522609 53 18122939540293058704",
                  "23559900 14 18200589327641480545",
                  "23569917 315 18338519742296972359",
                  "23569943 247 18261950735220707811",
                  "23576562 1 16806170011917075759",
                  "29717793 49 18410015446788916868",
                  "3004659 81 18408322198903169506",
                  "3383291 50 17561364002223522983",
                  "392239 28 11023820721473849389",
                  "4098825 35 14201666517194411994",
                  "4340502 62 11600009855682259132",
                  "437815 12 18343304764716984180",
                  "44062 13 18271245044311938431",
                  "444769 64 18341622499368503275",
                  "465052 167 17988930006737211844",
                  "5085150 59 17561081419139832527",
                  "559249 180 18344145895507485367",
                  "5718773 13 17345746521147931767",
                  "5758199 1 10015864297118619733",
                  "59682541 35 9511453433982274477",
                  "59755656 215 18410853257358903047",
                  "6138700 20 18412546496285515675",
                  "6438161 24 18411692189057583618",
                  "960060 61 17968099767670792284",
                  "9689198 14 14562532872832996647"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 53282, 10, -2 },
                  { 202, 10, -1 },
                  { 232, 10, -2 },
                  { 14, 10, -1 },
                  { 175, 10, -2 },
                  { 8, 10, -2 },
                  { 1, 10, -2 },
                  { 113, 10, -1 },
                  { 611, 10, -2 },
                  { 7, 10, -1 },
                  { 5, 10, -1 },
                  { 71, 10, -2 },
                  { -27, 10, -2 },
                  { -84, 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 { 1118279, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3037, 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,
              206,
              71,
              28,
              106,
              70,
              134,
              149,
              179,
              113,
              12,
              116,
              173,
              169,
              74,
              104,
              153,
              204,
              176,
              77,
              124,
              3,
              216,
              57,
              90,
              13,
              125,
              128,
              138,
              135,
              95,
              78,
              129,
              120,
              50,
              65,
              87,
              34,
              181,
              205,
              67,
              17,
              217,
              55,
              177,
              40,
              89,
              59,
              51,
              20,
              152,
              220,
              150,
              193,
              75,
              68,
              218,
              202,
              151,
              157,
              197,
              123,
              146,
              155,
              187,
              32,
              158,
              22,
              93,
              201,
              144,
              54,
              174,
              168,
              16,
              203,
              5,
              132,
              46,
              178,
              126,
              8,
              190,
              82,
              148,
              101,
              208,
              130,
              143,
              127,
              49,
              184,
              159,
              47,
              96,
              76,
              83,
              105,
              163,
              58,
              69,
              6,
              199,
              121,
              84,
              207,
              66,
              142,
              45,
              221,
              145,
              170,
              114,
              211,
              53,
              167,
              112,
              24,
              160,
              196,
              191,
              210,
              94,
              189,
              38,
              27,
              103,
              86,
              29,
              136,
              162,
              214,
              222,
              118,
              115,
              161,
              194,
              43,
              19,
              166,
              147,
              171,
              139,
              140,
              52,
              209,
              219,
              64,
              48,
              7,
              137,
              200,
              213,
              92,
              119,
              56,
              85,
              110,
              182,
              154,
              180,
              164,
              35,
              131,
              109,
              62,
              195,
              4,
              80,
              117,
              108,
              88,
              175,
              79,
              141,
              26,
              31,
              63,
              172,
              73,
              215,
              212,
              192,
              15,
              39,
              156,
              18,
              107,
              100,
              165,
              33,
              25,
              11,
              223,
              186,
              188,
              30,
              61,
              44,
              183,
              185,
              60,
              91,
              102,
              72,
              133,
              81,
              97,
              111,
              98,
              2,
              9,
              198,
              99,
              36,
              41,
              21,
              10,
              23,
              37,
              14,
              122,
              42
            }
          }
        }
      }
    },
    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 -0.33",
          "10 -0.14",
          "11 0.3",
          "12 0.54",
          "13 0.1",
          "14 0.29",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.57",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 0.1",
          "24 -0.15",
          "25 -0.15",
          "26 0.37",
          "27 0.37",
          "3 -0.57",
          "33 0.15",
          "34 0.15",
          "35 0.37",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "4 -0.66",
          "45 0.15",
          "46 0.15",
          "5 -0.55",
          "6 -0.84",
          "7 0.44",
          "8 0.09",
          "9 0.12"
        }
      },
      {
        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 { 66, 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 {
          "7",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 donor",
          "1 6 cation",
          "6 1 5 9 13 14 18 rings",
          "6 10 19 20 21 24 25 rings",
          "6 8 9 13 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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 3
    }
  }
}