PC-Compounds ::= {
  {
    id {
      id cid 69033732
    },
    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,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77
      },
      element {
        cl,
        s,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        23,
        24,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        33,
        33,
        34,
        34,
        35,
        35,
        35,
        36,
        37,
        37,
        38,
        39,
        40,
        40,
        41,
        41
      },
      aid2 {
        42,
        39,
        42,
        22,
        33,
        74,
        34,
        75,
        32,
        13,
        38,
        17,
        18,
        19,
        14,
        22,
        53,
        11,
        25,
        30,
        23,
        26,
        32,
        64,
        36,
        15,
        16,
        43,
        17,
        44,
        45,
        18,
        46,
        47,
        48,
        49,
        50,
        51,
        20,
        21,
        52,
        54,
        55,
        56,
        57,
        58,
        59,
        23,
        24,
        25,
        27,
        29,
        33,
        34,
        35,
        28,
        60,
        31,
        32,
        31,
        61,
        36,
        62,
        63,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        37,
        38,
        73,
        39,
        40,
        41,
        76,
        42,
        77
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77
        },
        conformers {
          {
            x {
              { -5998, 10, -4 },
              { -7315, 10, -4 },
              { 11055, 10, -4 },
              { -61242, 10, -4 },
              { -78621, 10, -4 },
              { -38341, 10, -4 },
              { -689, 10, -3 },
              { 65793, 10, -4 },
              { 30067, 10, -4 },
              { 4159, 10, -4 },
              { 14302, 10, -4 },
              { -52882, 10, -4 },
              { -5592, 10, -4 },
              { 39344, 10, -4 },
              { 50849, 10, -4 },
              { 44857, 10, -4 },
              { 60661, 10, -4 },
              { 54872, 10, -4 },
              { 75535, 10, -4 },
              { 80674, 10, -4 },
              { 86996, 10, -4 },
              { 16521, 10, -4 },
              { 8371, 10, -4 },
              { -5528, 10, -4 },
              { -8016, 10, -4 },
              { -64918, 10, -4 },
              { -16186, 10, -4 },
              { -29031, 10, -4 },
              { -20743, 10, -4 },
              { 687, 10, -3 },
              { -3125, 10, -3 },
              { -40215, 10, -4 },
              { -63189, 10, -4 },
              { -76839, 10, -4 },
              { -66968, 10, -4 },
              { 3018, 10, -4 },
              { 7442, 10, -4 },
              { 92, 10, -3 },
              { 1708, 10, -4 },
              { 9259, 10, -4 },
              { 7618, 10, -4 },
              { -1126, 10, -4 },
              { 33827, 10, -4 },
              { 46943, 10, -4 },
              { 56266, 10, -4 },
              { 49865, 10, -4 },
              { 367, 10, -2 },
              { 55897, 10, -4 },
              { 68646, 10, -4 },
              { 58517, 10, -4 },
              { 49702, 10, -4 },
              { 70933, 10, -4 },
              { 33693, 10, -4 },
              { 89461, 10, -4 },
              { 73327, 10, -4 },
              { 83737, 10, -4 },
              { 95393, 10, -4 },
              { 84215, 10, -4 },
              { 90819, 10, -4 },
              { -14469, 10, -4 },
              { -22494, 10, -4 },
              { 156, 10, -3 },
              { 17591, 10, -4 },
              { -5378, 10, -3 },
              { -4108, 10, -3 },
              { -72277, 10, -4 },
              { -54884, 10, -4 },
              { -86113, 10, -4 },
              { -75334, 10, -4 },
              { -66678, 10, -4 },
              { -76715, 10, -4 },
              { -59446, 10, -4 },
              { 14371, 10, -4 },
              { -60517, 10, -4 },
              { -86279, 10, -4 },
              { 15714, 10, -4 },
              { 12629, 10, -4 }
            },
            y {
              { 91064, 10, -4 },
              { 69384, 10, -4 },
              { -2984, 10, -3 },
              { -19766, 10, -4 },
              { -14083, 10, -4 },
              { -38326, 10, -4 },
              { 45814, 10, -4 },
              { -25587, 10, -4 },
              { -18062, 10, -4 },
              { 2237, 10, -4 },
              { -3108, 10, -4 },
              { -20886, 10, -4 },
              { 34316, 10, -4 },
              { -25434, 10, -4 },
              { -16502, 10, -4 },
              { -37642, 10, -4 },
              { -133, 10, -2 },
              { -33735, 10, -4 },
              { -22378, 10, -4 },
              { -35166, 10, -4 },
              { -1434, 10, -3 },
              { -20955, 10, -4 },
              { -12635, 10, -4 },
              { -13424, 10, -4 },
              { -3504, 10, -4 },
              { -2746, 10, -3 },
              { -21276, 10, -4 },
              { -18809, 10, -4 },
              { -882, 10, -4 },
              { 13098, 10, -4 },
              { -8781, 10, -4 },
              { -26822, 10, -4 },
              { -31336, 10, -4 },
              { -17847, 10, -4 },
              { -40251, 10, -4 },
              { 26616, 10, -4 },
              { 32673, 10, -4 },
              { 44718, 10, -4 },
              { 54928, 10, -4 },
              { 54859, 10, -4 },
              { 66832, 10, -4 },
              { 75596, 10, -4 },
              { -28916, 10, -4 },
              { -7153, 10, -4 },
              { -21604, 10, -4 },
              { -44226, 10, -4 },
              { -43465, 10, -4 },
              { -6789, 10, -4 },
              { -752, 10, -3 },
              { -43241, 10, -4 },
              { -28471, 10, -4 },
              { -16244, 10, -4 },
              { -10831, 10, -4 },
              { -33014, 10, -4 },
              { -39673, 10, -4 },
              { -42623, 10, -4 },
              { -13769, 10, -4 },
              { -3966, 10, -4 },
              { -18938, 10, -4 },
              { -29041, 10, -4 },
              { 6833, 10, -4 },
              { 10949, 10, -4 },
              { 13034, 10, -4 },
              { -11194, 10, -4 },
              { -695, 10, -3 },
              { -36315, 10, -4 },
              { -38193, 10, -4 },
              { -22548, 10, -4 },
              { -8638, 10, -4 },
              { -38153, 10, -4 },
              { -44747, 10, -4 },
              { -47935, 10, -4 },
              { 28742, 10, -4 },
              { -22789, 10, -4 },
              { -8099, 10, -4 },
              { 46715, 10, -4 },
              { 68853, 10, -4 }
            },
            z {
              { 20845, 10, -4 },
              { 598, 10, -4 },
              { 1404, 10, -3 },
              { 27505, 10, -4 },
              { -10683, 10, -4 },
              { 4778, 10, -4 },
              { -18578, 10, -4 },
              { 338, 10, -3 },
              { 792, 10, -3 },
              { -15895, 10, -4 },
              { -8893, 10, -4 },
              { 71, 10, -4 },
              { -26271, 10, -4 },
              { 16203, 10, -4 },
              { 20902, 10, -4 },
              { 88, 10, -2 },
              { 9582, 10, -4 },
              { -2115, 10, -4 },
              { -7048, 10, -4 },
              { -13603, 10, -4 },
              { -988, 10, -4 },
              { 7558, 10, -4 },
              { -1663, 10, -4 },
              { -3986, 10, -4 },
              { -13406, 10, -4 },
              { 4634, 10, -4 },
              { 717, 10, -4 },
              { -4289, 10, -4 },
              { -18527, 10, -4 },
              { -25029, 10, -4 },
              { -13747, 10, -4 },
              { 445, 10, -4 },
              { 19449, 10, -4 },
              { 2932, 10, -4 },
              { -3624, 10, -4 },
              { -19554, 10, -4 },
              { -7667, 10, -4 },
              { -7527, 10, -4 },
              { 228, 10, -3 },
              { 13801, 10, -4 },
              { 21348, 10, -4 },
              { 15306, 10, -4 },
              { 25022, 10, -4 },
              { 25106, 10, -4 },
              { 28976, 10, -4 },
              { 16023, 10, -4 },
              { 4347, 10, -4 },
              { 2143, 10, -4 },
              { 14333, 10, -4 },
              { -6126, 10, -4 },
              { -10244, 10, -4 },
              { -14919, 10, -4 },
              { 1774, 10, -4 },
              { -19799, 10, -4 },
              { -20352, 10, -4 },
              { -6176, 10, -4 },
              { -8018, 10, -4 },
              { 1125, 10, -4 },
              { 8198, 10, -4 },
              { 8107, 10, -4 },
              { -25941, 10, -4 },
              { -34378, 10, -4 },
              { -27341, 10, -4 },
              { -2791, 10, -4 },
              { -18011, 10, -4 },
              { 23041, 10, -4 },
              { 21291, 10, -4 },
              { 6391, 10, -4 },
              { 8678, 10, -4 },
              { -1438, 10, -3 },
              { -1392, 10, -4 },
              { -1608, 10, -4 },
              { -366, 10, -4 },
              { 36719, 10, -4 },
              { -1101, 10, -3 },
              { 1685, 10, -3 },
              { 30731, 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 "041D5F0400000010"
              },
              {
                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 { 694732, 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 { 86372, 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 {
                  "11331351 85 18412546504896744639",
                  "11411753 29 18271239406338716162",
                  "11607047 74 17908136930356394191",
                  "14004852 214 17836669434976678049",
                  "15064981 194 18121506757199718420",
                  "15357212 105 17759820143911121718",
                  "15664458 129 18337949112809514080",
                  "15664458 50 17906999687577469496",
                  "15980000 95 18410578387598742916",
                  "16096371 109 17977104892604269657",
                  "18393751 57 17184754585199952956",
                  "20238998 120 18409444786820806951",
                  "20771845 65 18337677511419330283",
                  "21057603 69 17980779146578067810",
                  "21120745 212 18262518074788304550",
                  "21716022 299 17896055372030299988",
                  "21772528 278 17476633179855902356",
                  "21779490 71 18126838533637640048",
                  "21796203 349 17897472616728600235",
                  "22889206 1 17763739197624823969",
                  "376196 1 17263305306431506461",
                  "4408954 87 17623016690811841337",
                  "57816373 69 18341327898429255126",
                  "6058803 2 17244687980820044770",
                  "6695519 79 17111317628402979755",
                  "6697151 62 18338782520789680399",
                  "6703917 75 17546731456835781004"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 81083, 10, -2 },
                  { 1854, 10, -2 },
                  { 1382, 10, -2 },
                  { 229, 10, -2 },
                  { 1224, 10, -2 },
                  { 487, 10, -1 },
                  { -7, 10, -2 },
                  { -4323, 10, -2 },
                  { 339, 10, -2 },
                  { -73, 10, -1 },
                  { 849, 10, -2 },
                  { -56, 10, -2 },
                  { 181, 10, -2 },
                  { 108, 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 { 1718929, 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 { 4585, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              16,
              91,
              147,
              40,
              21,
              178,
              53,
              115,
              161,
              137,
              205,
              214,
              82,
              29,
              202,
              117,
              144,
              171,
              50,
              123,
              231,
              31,
              223,
              59,
              179,
              30,
              191,
              153,
              217,
              133,
              216,
              156,
              198,
              239,
              151,
              120,
              172,
              157,
              22,
              152,
              74,
              200,
              20,
              184,
              209,
              220,
              149,
              88,
              146,
              241,
              111,
              163,
              124,
              35,
              183,
              145,
              25,
              77,
              228,
              222,
              106,
              39,
              234,
              177,
              33,
              108,
              27,
              141,
              208,
              127,
              175,
              225,
              119,
              247,
              44,
              148,
              128,
              19,
              89,
              207,
              206,
              221,
              80,
              81,
              56,
              170,
              105,
              87,
              232,
              197,
              219,
              131,
              252,
              135,
              109,
              103,
              185,
              181,
              194,
              69,
              121,
              192,
              93,
              168,
              86,
              84,
              129,
              55,
              66,
              114,
              164,
              190,
              251,
              244,
              96,
              174,
              45,
              85,
              43,
              68,
              13,
              90,
              70,
              204,
              240,
              116,
              188,
              100,
              180,
              211,
              122,
              196,
              37,
              235,
              47,
              186,
              166,
              215,
              182,
              125,
              189,
              218,
              110,
              75,
              48,
              195,
              24,
              54,
              73,
              132,
              155,
              249,
              102,
              126,
              165,
              248,
              41,
              98,
              212,
              52,
              113,
              142,
              64,
              42,
              51,
              92,
              139,
              158,
              213,
              226,
              176,
              169,
              76,
              167,
              243,
              28,
              79,
              201,
              224,
              159,
              154,
              237,
              134,
              140,
              107,
              160,
              67,
              193,
              104,
              61,
              26,
              94,
              227,
              187,
              101,
              95,
              38,
              60,
              143,
              230,
              136,
              49,
              138,
              162,
              203,
              46,
              118,
              246,
              72,
              229,
              9,
              210,
              242,
              58,
              130,
              236,
              199,
              62,
              250,
              63,
              83,
              245,
              15,
              2,
              11,
              112,
              99,
              12,
              65,
              57,
              78,
              8,
              23,
              97,
              7,
              10,
              173,
              4,
              14,
              150,
              34,
              238,
              17,
              32,
              18,
              71,
              233,
              36,
              6,
              1,
              5,
              3
            }
          }
        }
      }
    },
    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 {
          "46",
          "1 -0.12",
          "10 0.31",
          "11 -0.71",
          "12 -0.73",
          "13 -0.41",
          "14 0.3",
          "17 0.27",
          "18 0.27",
          "19 0.27",
          "2 -0.08",
          "22 0.72",
          "23 0.2",
          "25 -0.15",
          "26 0.3",
          "27 -0.15",
          "28 0.09",
          "29 -0.15",
          "3 -0.57",
          "30 0.44",
          "31 -0.15",
          "32 0.54",
          "33 0.28",
          "34 0.28",
          "36 0.11",
          "37 -0.15",
          "38 0.14",
          "39 0.04",
          "4 -0.68",
          "40 -0.15",
          "41 -0.15",
          "42 0.16",
          "5 -0.68",
          "53 0.37",
          "6 -0.57",
          "60 0.15",
          "61 0.15",
          "64 0.37",
          "65 0.15",
          "7 -0.02",
          "73 0.15",
          "74 0.4",
          "75 0.4",
          "76 0.15",
          "77 0.15",
          "8 -0.81",
          "9 -0.73"
        }
      },
      {
        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 { 132, 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 {
          "17",
          "1 11 acceptor",
          "1 12 donor",
          "1 13 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 8 cation",
          "1 9 donor",
          "3 19 20 21 hydrophobe",
          "5 10 11 23 24 25 rings",
          "5 2 39 40 41 42 rings",
          "5 7 13 36 37 38 rings",
          "6 24 25 27 28 29 31 rings",
          "6 8 14 15 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 42,
      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 4
    }
  }
}