PC-Compounds ::= {
  {
    id {
      id cid 46193103
    },
    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
      },
      element {
        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,
        c,
        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,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        17,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        18,
        6,
        8,
        31,
        12,
        18,
        38,
        21,
        25,
        6,
        7,
        27,
        28,
        29,
        30,
        9,
        10,
        11,
        32,
        33,
        13,
        34,
        14,
        35,
        15,
        16,
        13,
        14,
        36,
        37,
        19,
        39,
        20,
        40,
        18,
        21,
        41,
        42,
        22,
        43,
        22,
        44,
        23,
        45,
        24,
        46,
        26,
        47,
        26,
        48,
        49
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        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,
          45,
          46,
          47,
          48,
          49
        },
        conformers {
          {
            x {
              { -40261, 10, -4 },
              { 46259, 10, -4 },
              { -31052, 10, -4 },
              { -72928, 10, -4 },
              { 23984, 10, -4 },
              { 32099, 10, -4 },
              { 9524, 10, -4 },
              { 5379, 10, -3 },
              { 711, 10, -4 },
              { 4812, 10, -4 },
              { 68438, 10, -4 },
              { -17524, 10, -4 },
              { -12813, 10, -4 },
              { -8712, 10, -4 },
              { 73297, 10, -4 },
              { 7715, 10, -3 },
              { -54681, 10, -4 },
              { -41355, 10, -4 },
              { 86869, 10, -4 },
              { 90721, 10, -4 },
              { -66028, 10, -4 },
              { 9558, 10, -3 },
              { -68798, 10, -4 },
              { -79327, 10, -4 },
              { -83092, 10, -4 },
              { -8666, 10, -3 },
              { 25111, 10, -4 },
              { 28045, 10, -4 },
              { 28113, 10, -4 },
              { 30827, 10, -4 },
              { 49887, 10, -4 },
              { 52654, 10, -4 },
              { 4988, 10, -3 },
              { 4275, 10, -4 },
              { 1158, 10, -3 },
              { -19003, 10, -4 },
              { -12244, 10, -4 },
              { -33684, 10, -4 },
              { 6661, 10, -3 },
              { 73485, 10, -4 },
              { -53653, 10, -4 },
              { -57021, 10, -4 },
              { 90652, 10, -4 },
              { 97505, 10, -4 },
              { 106146, 10, -4 },
              { -63004, 10, -4 },
              { -8181, 10, -3 },
              { -88495, 10, -4 },
              { -94907, 10, -4 }
            },
            y {
              { -6343, 10, -4 },
              { 1647, 10, -4 },
              { 13197, 10, -4 },
              { 1076, 10, -4 },
              { 9612, 10, -4 },
              { 2275, 10, -4 },
              { 10554, 10, -4 },
              { -5423, 10, -4 },
              { 492, 10, -4 },
              { 21493, 10, -4 },
              { -6265, 10, -4 },
              { 12312, 10, -4 },
              { 137, 10, -3 },
              { 22374, 10, -4 },
              { -17084, 10, -4 },
              { 3781, 10, -4 },
              { 8969, 10, -4 },
              { 415, 10, -3 },
              { -17858, 10, -4 },
              { 3009, 10, -4 },
              { -609, 10, -4 },
              { -7812, 10, -4 },
              { -10466, 10, -4 },
              { -19155, 10, -4 },
              { -7556, 10, -4 },
              { -1774, 10, -3 },
              { 4505, 10, -4 },
              { 19702, 10, -4 },
              { -7883, 10, -4 },
              { 74, 10, -2 },
              { 11125, 10, -4 },
              { -472, 10, -4 },
              { -15602, 10, -4 },
              { -8087, 10, -4 },
              { 29388, 10, -4 },
              { -6806, 10, -4 },
              { 30954, 10, -4 },
              { 21484, 10, -4 },
              { -24967, 10, -4 },
              { 12271, 10, -4 },
              { 10823, 10, -4 },
              { 18608, 10, -4 },
              { -2628, 10, -3 },
              { 10833, 10, -4 },
              { -8413, 10, -4 },
              { -11502, 10, -4 },
              { -27019, 10, -4 },
              { -6029, 10, -4 },
              { -244, 10, -2 }
            },
            z {
              { -5609, 10, -4 },
              { -2407, 10, -4 },
              { 3714, 10, -4 },
              { -7869, 10, -4 },
              { -972, 10, -3 },
              { 1049, 10, -4 },
              { -6184, 10, -4 },
              { 7851, 10, -4 },
              { -10143, 10, -4 },
              { 1074, 10, -4 },
              { 4474, 10, -4 },
              { 413, 10, -4 },
              { -6845, 10, -4 },
              { 4373, 10, -4 },
              { -2868, 10, -4 },
              { 8685, 10, -4 },
              { 6167, 10, -4 },
              { 653, 10, -4 },
              { -5999, 10, -4 },
              { 5552, 10, -4 },
              { 3633, 10, -4 },
              { -1788, 10, -4 },
              { 12968, 10, -4 },
              { 10325, 10, -4 },
              { -10094, 10, -4 },
              { -1404, 10, -4 },
              { -19377, 10, -4 },
              { -1125, 10, -3 },
              { 2221, 10, -4 },
              { 10673, 10, -4 },
              { -3435, 10, -4 },
              { 17586, 10, -4 },
              { 9125, 10, -4 },
              { -15786, 10, -4 },
              { 4233, 10, -4 },
              { -10257, 10, -4 },
              { 10036, 10, -4 },
              { 9007, 10, -4 },
              { -6222, 10, -4 },
              { 14395, 10, -4 },
              { 16929, 10, -4 },
              { 1475, 10, -4 },
              { -11719, 10, -4 },
              { 8826, 10, -4 },
              { -4228, 10, -4 },
              { 2208, 10, -3 },
              { 1739, 10, -3 },
              { -19378, 10, -4 },
              { -3671, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.07.01"
                },
                value sval "02C0D9CF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 645261, 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 { 40596, 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 16989123162914970932",
                  "10162869 55 17675928708023404932",
                  "10369192 42 10015588285862640601",
                  "10533779 47 16271942484314560262",
                  "106641 1 17988922288834007088",
                  "10670039 82 11891324349017638415",
                  "10883706 142 13326854435307616085",
                  "11135609 99 18337393850367303223",
                  "11181472 205 8141821490344397572",
                  "11386260 185 15792022215936235452",
                  "11409948 35 10231492809469281120",
                  "11456790 92 15841551873151534378",
                  "11638347 137 17704073980458468398",
                  "12013929 94 18411141350858961970",
                  "12539745 222 18060140899491794673",
                  "12592606 108 18333731320888974326",
                  "12838862 33 14490472015490452776",
                  "13540713 4 17201093477911282877",
                  "13668630 136 18040716965302206787",
                  "14150022 121 16271935869943501657",
                  "14150023 24 10735878365619030580",
                  "14202775 3 18341335475769735054",
                  "14251764 18 18202284714436407788",
                  "14251764 46 17894630348777953531",
                  "14251920 17 18334297605341055484",
                  "14344974 52 11097864008068790635",
                  "14428016 86 9583524222091306316",
                  "15183329 4 14634865340662456937",
                  "15347590 135 16558757788479071162",
                  "15510794 2 18271807886811367799",
                  "155225 1 9871754590043733491",
                  "15690457 1 18408322194260107310",
                  "15706992 2 13398632792136218528",
                  "15979999 66 16588026822797443364",
                  "16728433 281 14852984198897887183",
                  "16991971 28 18260554415824890964",
                  "1754911 235 11386365950264770466",
                  "1818759 1 18408326583405726858",
                  "18335252 98 18272089380038936314",
                  "20105231 36 18130511851978785934",
                  "21095086 128 18341894061829823538",
                  "21095123 293 12391513096378043562",
                  "21150785 3 14490191600890226276",
                  "21267235 1 18410856555788239268",
                  "21585482 111 10879731857559499835",
                  "22224240 67 16845572023818796396",
                  "232437 2 18411700976671284770",
                  "23389318 12 17822019718214812540",
                  "23524908 199 11602809187207863720",
                  "23559900 14 12613337381781378932",
                  "23576562 1 12397164642316814619",
                  "246663 6 18408605855443749902",
                  "249057 3 16226053309613477622",
                  "3092352 35 12391509784837016709",
                  "3383291 50 18408609179670102395",
                  "3633792 109 7925916993737629096",
                  "3711267 37 9871469854564937683",
                  "54039377 194 18335422374114869207",
                  "57303763 39 17987798656923410086",
                  "5758199 1 13686300175242723309",
                  "5937810 71 11675143858039360631",
                  "59682541 35 18131630097557113282",
                  "636775 8 18334583429916635950",
                  "6691757 9 15697991943238499501",
                  "67123 10 18409448094525665544",
                  "9953998 17 15267058164667323813",
                  "9962374 69 18341325690962874324"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51426, 10, -2 },
                  { 3586, 10, -2 },
                  { 188, 10, -2 },
                  { 102, 10, -2 },
                  { 2068, 10, -2 },
                  { 9, 10, -2 },
                  { 2, 10, -2 },
                  { -2359, 10, -2 },
                  { 342, 10, -2 },
                  { -87, 10, -2 },
                  { 14, 10, -2 },
                  { -65, 10, -2 },
                  { -12, 10, -2 },
                  { 85, 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 { 1092009, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2846, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.07.01"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              165,
              178,
              170,
              172,
              64,
              108,
              92,
              21,
              88,
              130,
              115,
              146,
              68,
              163,
              109,
              139,
              111,
              19,
              141,
              117,
              84,
              99,
              124,
              161,
              105,
              91,
              144,
              106,
              133,
              160,
              136,
              69,
              177,
              77,
              61,
              2,
              173,
              86,
              135,
              85,
              155,
              100,
              79,
              168,
              33,
              43,
              119,
              101,
              90,
              171,
              41,
              70,
              32,
              93,
              7,
              162,
              40,
              67,
              164,
              151,
              158,
              39,
              81,
              94,
              167,
              150,
              107,
              143,
              80,
              113,
              38,
              51,
              122,
              116,
              95,
              129,
              123,
              72,
              102,
              66,
              149,
              140,
              175,
              36,
              176,
              35,
              110,
              147,
              54,
              45,
              71,
              12,
              153,
              29,
              48,
              26,
              148,
              112,
              118,
              62,
              138,
              142,
              65,
              58,
              137,
              42,
              59,
              13,
              24,
              46,
              47,
              125,
              121,
              16,
              78,
              49,
              34,
              11,
              145,
              8,
              75,
              44,
              56,
              31,
              154,
              28,
              4,
              104,
              50,
              98,
              127,
              169,
              128,
              120,
              166,
              87,
              55,
              17,
              15,
              103,
              5,
              114,
              25,
              30,
              74,
              3,
              27,
              9,
              131,
              82,
              14,
              37,
              174,
              76,
              63,
              159,
              60,
              179,
              89,
              83,
              96,
              18,
              57,
              73,
              134,
              20,
              97,
              22,
              10,
              53,
              152,
              6,
              132,
              126,
              23,
              156,
              52,
              157
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "41",
          "1 -0.57",
          "10 -0.15",
          "11 -0.14",
          "12 0.12",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 0.2",
          "18 0.57",
          "19 -0.15",
          "2 -0.9",
          "20 -0.15",
          "21 0.17",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.16",
          "26 -0.15",
          "3 -0.55",
          "31 0.36",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.37",
          "39 0.15",
          "4 -0.62",
          "40 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 0.14",
          "6 0.27",
          "7 -0.14",
          "8 0.41",
          "9 -0.15"
        }
      },
      {
        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 { 9, 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 {
          "8",
          "1 1 acceptor",
          "1 2 cation",
          "1 2 donor",
          "1 3 donor",
          "1 4 acceptor",
          "6 11 15 16 19 20 22 rings",
          "6 4 21 23 24 25 26 rings",
          "6 7 9 10 12 13 14 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 5
    }
  }
}