PC-Compounds ::= {
  {
    id {
      id cid 24867842
    },
    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,
        s,
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 5,
          value -1
        },
        {
          aid 10,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        27,
        28,
        30,
        31,
        32,
        32,
        32,
        34,
        36,
        36,
        36
      },
      aid2 {
        19,
        24,
        25,
        29,
        31,
        33,
        21,
        26,
        26,
        27,
        13,
        36,
        34,
        35,
        19,
        21,
        22,
        20,
        27,
        41,
        28,
        17,
        29,
        32,
        29,
        34,
        30,
        33,
        35,
        33,
        51,
        52,
        20,
        37,
        21,
        38,
        23,
        26,
        24,
        25,
        39,
        40,
        42,
        43,
        28,
        30,
        31,
        44,
        45,
        46,
        47,
        35,
        48,
        49,
        50
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 19,
        above 1,
        top 11,
        bottom 20,
        below 37,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 12,
        top 19,
        bottom 21,
        below 38,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 13,
        ltop -1,
        lbottom 8,
        right 28,
        rtop 30,
        rbottom 27,
        parity opposite,
        type planar
      }
    },
    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 {
              { -5456, 10, -4 },
              { 3466, 10, -3 },
              { -58076, 10, -4 },
              { -15859, 10, -4 },
              { 17202, 10, -4 },
              { 1843, 10, -3 },
              { -43921, 10, -4 },
              { -66701, 10, -4 },
              { 77027, 10, -4 },
              { 91131, 10, -4 },
              { -4601, 10, -4 },
              { -36049, 10, -4 },
              { -67137, 10, -4 },
              { 59209, 10, -4 },
              { 57265, 10, -4 },
              { -42305, 10, -4 },
              { 72852, 10, -4 },
              { -33206, 10, -4 },
              { -12446, 10, -4 },
              { -24275, 10, -4 },
              { -14888, 10, -4 },
              { 8876, 10, -4 },
              { 16427, 10, -4 },
              { 10696, 10, -4 },
              { 31344, 10, -4 },
              { 15523, 10, -4 },
              { -44602, 10, -4 },
              { -55995, 10, -4 },
              { 52065, 10, -4 },
              { -54225, 10, -4 },
              { -63965, 10, -4 },
              { 53333, 10, -4 },
              { -43194, 10, -4 },
              { 71025, 10, -4 },
              { 79024, 10, -4 },
              { -79189, 10, -4 },
              { -13542, 10, -4 },
              { -26933, 10, -4 },
              { 9734, 10, -4 },
              { 17455, 10, -4 },
              { -38221, 10, -4 },
              { 36033, 10, -4 },
              { 36063, 10, -4 },
              { -73955, 10, -4 },
              { 47734, 10, -4 },
              { 46627, 10, -4 },
              { 60991, 10, -4 },
              { -78916, 10, -4 },
              { -87279, 10, -4 },
              { -80989, 10, -4 },
              { -24256, 10, -4 },
              { -343, 10, -2 }
            },
            y {
              { -10784, 10, -4 },
              { 8714, 10, -4 },
              { 39541, 10, -4 },
              { -30194, 10, -4 },
              { -14055, 10, -4 },
              { -33848, 10, -4 },
              { -2219, 10, -4 },
              { -16253, 10, -4 },
              { 1829, 10, -3 },
              { 8561, 10, -4 },
              { -16174, 10, -4 },
              { -1047, 10, -3 },
              { -3335, 10, -4 },
              { 3014, 10, -4 },
              { 13599, 10, -4 },
              { 23631, 10, -4 },
              { 2631, 10, -4 },
              { 44849, 10, -4 },
              { -8471, 10, -4 },
              { -17621, 10, -4 },
              { -22799, 10, -4 },
              { -15163, 10, -4 },
              { -9203, 10, -4 },
              { -3701, 10, -4 },
              { -7139, 10, -4 },
              { -21697, 10, -4 },
              { -3533, 10, -4 },
              { 3065, 10, -4 },
              { 841, 10, -3 },
              { 16954, 10, -4 },
              { 23953, 10, -4 },
              { -2851, 10, -4 },
              { 35625, 10, -4 },
              { 13597, 10, -4 },
              { 7587, 10, -4 },
              { -22511, 10, -4 },
              { 2012, 10, -4 },
              { -25521, 10, -4 },
              { 7189, 10, -4 },
              { -5949, 10, -4 },
              { -10497, 10, -4 },
              { -7464, 10, -4 },
              { -15127, 10, -4 },
              { 20867, 10, -4 },
              { -1191, 10, -3 },
              { 427, 10, -3 },
              { -5664, 10, -4 },
              { -32596, 10, -4 },
              { -16919, 10, -4 },
              { -23245, 10, -4 },
              { 42933, 10, -4 },
              { 5401, 10, -3 }
            },
            z {
              { -25899, 10, -4 },
              { 766, 10, -4 },
              { 141, 10, -2 },
              { 15256, 10, -4 },
              { 23329, 10, -4 },
              { 11922, 10, -4 },
              { -21211, 10, -4 },
              { -531, 10, -3 },
              { -20272, 10, -4 },
              { -1552, 10, -4 },
              { 46, 10, -4 },
              { -691, 10, -4 },
              { 116, 10, -4 },
              { 11187, 10, -4 },
              { -10079, 10, -4 },
              { 1203, 10, -4 },
              { 11292, 10, -4 },
              { 63, 10, -2 },
              { -9418, 10, -4 },
              { -5549, 10, -4 },
              { 5747, 10, -4 },
              { 1411, 10, -4 },
              { -8117, 10, -4 },
              { -21177, 10, -4 },
              { -7101, 10, -4 },
              { 13467, 10, -4 },
              { -9095, 10, -4 },
              { -1785, 10, -4 },
              { 605, 10, -4 },
              { 3236, 10, -4 },
              { 10046, 10, -4 },
              { 23163, 10, -4 },
              { 6511, 10, -4 },
              { -10659, 10, -4 },
              { 1019, 10, -4 },
              { -2807, 10, -4 },
              { -636, 10, -3 },
              { -12674, 10, -4 },
              { -20498, 10, -4 },
              { -29493, 10, -4 },
              { 925, 10, -3 },
              { -16997, 10, -4 },
              { -1296, 10, -4 },
              { 12791, 10, -4 },
              { 2064, 10, -3 },
              { 28081, 10, -4 },
              { 30486, 10, -4 },
              { -7014, 10, -4 },
              { -7609, 10, -4 },
              { 7963, 10, -4 },
              { 192, 10, -3 },
              { 10524, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "017B740200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "2.1.0",
                  software "Szybki TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 830307, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 7644, 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 {
                  "10 15 16950558908903833934",
                  "10369192 42 16917352533154293693",
                  "10670039 82 18343295968682166305",
                  "10951579 204 18199208217190233652",
                  "11135609 99 11602831202719371624",
                  "12988421 55 18186796946730079743",
                  "13726171 33 17844820192066714841",
                  "13782708 43 8070025554330333406",
                  "14118638 360 18343578526154140047",
                  "14739800 52 18341038640860111827",
                  "15289351 153 18412256217321914426",
                  "15328684 2 18261380118565585688",
                  "15347590 135 18114476621501328403",
                  "15357212 105 18057050095349457097",
                  "15604295 49 17987228006421246480",
                  "15975801 100 18264765471897443416",
                  "16112460 7 18188495782410990780",
                  "19438510 23 18411704253156104706",
                  "19611394 137 18120098536086600315",
                  "21424621 283 18410578362050511234",
                  "21859007 373 17774993601542200648",
                  "21927370 108 17914608613507396199",
                  "22122407 14 18335711597672017856",
                  "23522609 53 17823153357747941412",
                  "2838139 119 18059568122383719356",
                  "3418910 222 18410294722869245521",
                  "4093350 32 18202281378075598470",
                  "4098825 35 18131073684217226390",
                  "4169191 19 18040709264668834726",
                  "445580 204 18341895177482161904",
                  "44802255 64 17418094342778217486",
                  "58902169 19 11671781593839593320",
                  "5911458 16 18260832592388433992",
                  "6201320 215 17988640740753610744",
                  "9896288 288 18337678627763271875"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 67148, 10, -2 },
                  { 24, 10, 0 },
                  { 405, 10, -2 },
                  { 193, 10, -2 },
                  { 2266, 10, -2 },
                  { 345, 10, -2 },
                  { -2, 10, -1 },
                  { 1508, 10, -2 },
                  { -1, 10, -2 },
                  { -847, 10, -2 },
                  { 16, 10, -1 },
                  { 194, 10, -2 },
                  { -65, 10, -2 },
                  { -326, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1398412, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 3848, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              280,
              104,
              144,
              401,
              339,
              85,
              284,
              31,
              123,
              360,
              52,
              158,
              346,
              149,
              325,
              199,
              368,
              211,
              78,
              111,
              372,
              366,
              256,
              151,
              174,
              146,
              277,
              302,
              282,
              159,
              73,
              313,
              340,
              283,
              263,
              330,
              88,
              191,
              185,
              344,
              237,
              286,
              386,
              130,
              348,
              359,
              155,
              201,
              349,
              61,
              82,
              281,
              113,
              145,
              233,
              5,
              226,
              77,
              156,
              257,
              347,
              294,
              269,
              365,
              400,
              4,
              287,
              321,
              362,
              180,
              90,
              143,
              338,
              176,
              345,
              195,
              236,
              378,
              96,
              251,
              183,
              396,
              292,
              103,
              336,
              217,
              178,
              147,
              398,
              38,
              214,
              215,
              310,
              303,
              304,
              328,
              238,
              173,
              370,
              259,
              8,
              262,
              367,
              28,
              265,
              198,
              285,
              206,
              393,
              350,
              57,
              395,
              48,
              341,
              254,
              231,
              397,
              388,
              3,
              267,
              179,
              40,
              382,
              392,
              221,
              300,
              162,
              119,
              385,
              334,
              227,
              47,
              148,
              343,
              255,
              202,
              80,
              220,
              203,
              247,
              351,
              108,
              177,
              276,
              373,
              299,
              39,
              140,
              375,
              152,
              243,
              230,
              141,
              53,
              355,
              209,
              171,
              94,
              383,
              72,
              290,
              317,
              264,
              33,
              117,
              133,
              204,
              142,
              106,
              154,
              261,
              318,
              169,
              327,
              138,
              298,
              181,
              118,
              288,
              165,
              234,
              329,
              70,
              250,
              297,
              305,
              377,
              128,
              166,
              193,
              248,
              91,
              32,
              222,
              240,
              316,
              278,
              322,
              342,
              43,
              160,
              110,
              354,
              380,
              358,
              30,
              208,
              92,
              84,
              295,
              260,
              332,
              126,
              319,
              374,
              182,
              212,
              246,
              387,
              83,
              307,
              225,
              324,
              122,
              63,
              379,
              314,
              266,
              306,
              213,
              229,
              356,
              273,
              308,
              29,
              6,
              235,
              399,
              381,
              194,
              164,
              274,
              69,
              315,
              210,
              389,
              136,
              54,
              68,
              109,
              335,
              326,
              161,
              352,
              190,
              357,
              76,
              363,
              93,
              192,
              75,
              361,
              137,
              376,
              196,
              369,
              150,
              394,
              320,
              26,
              270,
              275,
              223,
              197,
              168,
              7,
              44,
              120,
              45,
              127,
              296,
              98,
              253,
              36,
              56,
              391,
              289,
              258,
              60,
              131,
              184,
              268,
              218,
              116,
              170,
              241,
              364,
              252,
              232,
              323,
              102,
              71,
              279,
              153,
              245,
              112,
              163,
              390,
              67,
              172,
              244,
              12,
              16,
              272,
              186,
              293,
              309,
              242,
              331,
              13,
              89,
              249,
              87,
              129,
              115,
              224,
              50,
              219,
              134,
              187,
              55,
              239,
              175,
              271,
              228,
              333,
              81,
              216,
              124,
              189,
              384,
              353,
              46,
              100,
              17,
              24,
              337,
              312,
              41,
              371,
              66,
              37,
              62,
              79,
              200,
              74,
              86,
              11,
              107,
              132,
              311,
              105,
              65,
              301,
              188,
              9,
              20,
              59,
              125,
              58,
              207,
              18,
              15,
              22,
              2,
              139,
              27,
              25,
              35,
              23,
              101,
              135,
              167,
              97,
              157,
              121,
              95,
              49,
              64,
              51,
              42,
              291,
              21,
              34,
              114,
              99,
              19,
              205,
              10,
              14
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "40",
          "1 -0.45",
          "10 -0.86",
          "11 -0.39",
          "12 -0.65",
          "13 -0.51",
          "14 -0.38",
          "15 -0.66",
          "16 -0.57",
          "17 -0.49",
          "18 -0.88",
          "19 0.44",
          "2 -0.37",
          "20 0.28",
          "21 0.58",
          "22 -0.14",
          "23 -0.28",
          "24 0.37",
          "25 0.37",
          "26 1.05",
          "27 0.63",
          "28 0.54",
          "29 0.64",
          "3 -0.08",
          "30 0.14",
          "31 -0.11",
          "32 0.37",
          "33 0.46",
          "34 0.78",
          "35 0.31",
          "36 0.28",
          "4 -0.57",
          "41 0.37",
          "44 0.15",
          "5 -0.9",
          "51 0.4",
          "52 0.4",
          "6 -0.9",
          "7 -0.57",
          "8 -0.22",
          "9 -0.57"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "2.3.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value fval { 96, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "2.0.4",
          software "Shape TK",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "15",
          "1 12 donor",
          "1 13 acceptor",
          "1 15 donor",
          "1 18 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 9 acceptor",
          "3 16 18 33 cation",
          "3 5 6 26 anion",
          "4 11 19 20 21 rings",
          "5 3 16 30 31 33 rings",
          "6 1 11 19 22 23 24 rings",
          "6 14 15 17 29 34 35 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 2,
      atom-chiral-def 1,
      atom-chiral-undef 1,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}