PC-Compounds ::= {
  {
    id {
      id cid 60193620
    },
    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
      },
      element {
        o,
        o,
        o,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        28,
        28,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        36
      },
      aid2 {
        22,
        63,
        27,
        29,
        31,
        9,
        12,
        13,
        16,
        23,
        25,
        19,
        20,
        27,
        27,
        30,
        64,
        9,
        11,
        14,
        15,
        37,
        38,
        13,
        17,
        18,
        39,
        16,
        21,
        16,
        22,
        40,
        41,
        42,
        19,
        43,
        44,
        20,
        45,
        46,
        18,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        23,
        24,
        55,
        56,
        26,
        28,
        57,
        58,
        59,
        60,
        29,
        61,
        29,
        62,
        32,
        33,
        65,
        66,
        67,
        34,
        68,
        35,
        69,
        36,
        70,
        36,
        71,
        72
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 4,
        top 22,
        bottom 16,
        below 40,
        parity counterclockwise,
        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,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72
        },
        conformers {
          {
            x {
              { -48189, 10, -4 },
              { 39222, 10, -4 },
              { -35937, 10, -4 },
              { -20149, 10, -4 },
              { -39539, 10, -4 },
              { 23345, 10, -4 },
              { 42095, 10, -4 },
              { -5815, 10, -4 },
              { -10311, 10, -4 },
              { -10677, 10, -4 },
              { -18229, 10, -4 },
              { -33089, 10, -4 },
              { -21602, 10, -4 },
              { 3966, 10, -4 },
              { 1327, 10, -4 },
              { -30307, 10, -4 },
              { -13495, 10, -4 },
              { -11506, 10, -4 },
              { 17759, 10, -4 },
              { 15117, 10, -4 },
              { -20213, 10, -4 },
              { -42021, 10, -4 },
              { -33663, 10, -4 },
              { -11948, 10, -4 },
              { -5325, 10, -3 },
              { -39234, 10, -4 },
              { 35349, 10, -4 },
              { -17383, 10, -4 },
              { -30842, 10, -4 },
              { 56076, 10, -4 },
              { -498, 10, -2 },
              { 61232, 10, -4 },
              { 6468, 10, -3 },
              { 74993, 10, -4 },
              { 78441, 10, -4 },
              { 83597, 10, -4 },
              { -1459, 10, -4 },
              { -14491, 10, -4 },
              { -904, 10, -4 },
              { -38368, 10, -4 },
              { -21978, 10, -4 },
              { -31004, 10, -4 },
              { 5388, 10, -4 },
              { -342, 10, -4 },
              { -4917, 10, -4 },
              { 2736, 10, -4 },
              { -5603, 10, -4 },
              { -23488, 10, -4 },
              { -20172, 10, -4 },
              { -2276, 10, -4 },
              { 2422, 10, -3 },
              { 17158, 10, -4 },
              { 1439, 10, -3 },
              { 19823, 10, -4 },
              { -49966, 10, -4 },
              { -36404, 10, -4 },
              { -1378, 10, -4 },
              { -59794, 10, -4 },
              { -552, 10, -2 },
              { -55047, 10, -4 },
              { -49749, 10, -4 },
              { -10941, 10, -4 },
              { -53777, 10, -4 },
              { 3664, 10, -3 },
              { -52138, 10, -4 },
              { -56091, 10, -4 },
              { -52052, 10, -4 },
              { 54637, 10, -4 },
              { 61313, 10, -4 },
              { 79009, 10, -4 },
              { 85155, 10, -4 },
              { 94313, 10, -4 }
            },
            y {
              { -34364, 10, -4 },
              { 7599, 10, -4 },
              { 54626, 10, -4 },
              { -25565, 10, -4 },
              { 6017, 10, -4 },
              { -4704, 10, -4 },
              { 407, 10, -3 },
              { -5649, 10, -4 },
              { -20541, 10, -4 },
              { -47066, 10, -4 },
              { 2522, 10, -4 },
              { -18318, 10, -4 },
              { -40062, 10, -4 },
              { -5187, 10, -4 },
              { -232, 10, -4 },
              { -3592, 10, -4 },
              { -60357, 10, -4 },
              { -48197, 10, -4 },
              { -1101, 10, -3 },
              { -6474, 10, -4 },
              { 16602, 10, -4 },
              { -21994, 10, -4 },
              { 18445, 10, -4 },
              { 28034, 10, -4 },
              { 3872, 10, -4 },
              { 31053, 10, -4 },
              { 2661, 10, -4 },
              { 40702, 10, -4 },
              { 42172, 10, -4 },
              { 5335, 10, -4 },
              { 55472, 10, -4 },
              { 6672, 10, -4 },
              { 5241, 10, -4 },
              { 7914, 10, -4 },
              { 6483, 10, -4 },
              { 7819, 10, -4 },
              { -26962, 10, -4 },
              { -21251, 10, -4 },
              { -45836, 10, -4 },
              { -20799, 10, -4 },
              { -43566, 10, -4 },
              { -43129, 10, -4 },
              { 5237, 10, -4 },
              { -10411, 10, -4 },
              { -1814, 10, -4 },
              { 10597, 10, -4 },
              { -67777, 10, -4 },
              { -64479, 10, -4 },
              { -44147, 10, -4 },
              { -47428, 10, -4 },
              { -9964, 10, -4 },
              { -21772, 10, -4 },
              { -17205, 10, -4 },
              { -1842, 10, -4 },
              { -14648, 10, -4 },
              { -22824, 10, -4 },
              { 27191, 10, -4 },
              { 7493, 10, -4 },
              { -6689, 10, -4 },
              { 9409, 10, -4 },
              { 31628, 10, -4 },
              { 4944, 10, -3 },
              { -36617, 10, -4 },
              { 4035, 10, -4 },
              { 66075, 10, -4 },
              { 51905, 10, -4 },
              { 50428, 10, -4 },
              { 6758, 10, -4 },
              { 3965, 10, -4 },
              { 895, 10, -3 },
              { 6348, 10, -4 },
              { 8771, 10, -4 }
            },
            z {
              { 9325, 10, -4 },
              { 20786, 10, -4 },
              { -5967, 10, -4 },
              { -552, 10, -4 },
              { -2747, 10, -4 },
              { 9351, 10, -4 },
              { -1957, 10, -4 },
              { 6377, 10, -4 },
              { 927, 10, -3 },
              { -71, 10, -2 },
              { 3008, 10, -4 },
              { 195, 10, -4 },
              { 308, 10, -4 },
              { -577, 10, -3 },
              { 1909, 10, -3 },
              { 206, 10, -4 },
              { -13474, 10, -4 },
              { -22039, 10, -4 },
              { -2668, 10, -4 },
              { 21321, 10, -4 },
              { 1168, 10, -4 },
              { 12149, 10, -4 },
              { -2252, 10, -4 },
              { 1857, 10, -4 },
              { -6874, 10, -4 },
              { -4712, 10, -4 },
              { 10164, 10, -4 },
              { -591, 10, -4 },
              { -3786, 10, -4 },
              { -3899, 10, -4 },
              { -9203, 10, -4 },
              { -16791, 10, -4 },
              { 7077, 10, -4 },
              { -18706, 10, -4 },
              { 5164, 10, -4 },
              { -7728, 10, -4 },
              { 9354, 10, -4 },
              { 19399, 10, -4 },
              { -2603, 10, -4 },
              { -911, 10, -3 },
              { 10697, 10, -4 },
              { -4427, 10, -4 },
              { -8919, 10, -4 },
              { -14404, 10, -4 },
              { 27973, 10, -4 },
              { 18327, 10, -4 },
              { -13359, 10, -4 },
              { -12811, 10, -4 },
              { -27121, 10, -4 },
              { -27656, 10, -4 },
              { -1139, 10, -3 },
              { -714, 10, -4 },
              { 23392, 10, -4 },
              { 3005, 10, -3 },
              { 13795, 10, -4 },
              { 21506, 10, -4 },
              { 4193, 10, -4 },
              { 1099, 10, -4 },
              { -8736, 10, -4 },
              { -16132, 10, -4 },
              { -7218, 10, -4 },
              { 31, 10, -4 },
              { 16956, 10, -4 },
              { -10507, 10, -4 },
              { -10623, 10, -4 },
              { -976, 10, -4 },
              { -18662, 10, -4 },
              { -25432, 10, -4 },
              { 1729, 10, -3 },
              { -28744, 10, -4 },
              { 13701, 10, -4 },
              { -9219, 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 "03967B5400000001"
              },
              {
                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 { 1181589, 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 { 61071, 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 {
                  "10290309 65 18268716000237856779",
                  "10411042 1 18119813766722098371",
                  "11049842 53 17908123396745283082",
                  "11477941 20 18051417563420932260",
                  "11513181 2 18267303132175626046",
                  "11763715 3 17831031478424167574",
                  "12788726 201 18260543467515690138",
                  "13690498 29 18267589190183238146",
                  "13757389 114 18411699919813905191",
                  "13761468 95 18041266674193293174",
                  "13782708 43 17631170965042535166",
                  "13911987 19 18263062385026695277",
                  "14114211 68 17982728572289537273",
                  "14117953 113 18198336446319326759",
                  "14294032 229 18336836307614515473",
                  "14675019 173 17907016532260804079",
                  "14747281 78 17200249031785986277",
                  "14856354 85 18190750914887162674",
                  "15064981 113 18267569231332927846",
                  "15198563 99 18268701891360279319",
                  "15297060 5 18270963418927126241",
                  "15439362 3 17906453216733262356",
                  "15684970 41 17613721839757983258",
                  "15876981 60 18117281561056364670",
                  "16087824 20 18408603674586904707",
                  "16992828 155 17459181902666245052",
                  "19958102 18 18272941488264887822",
                  "20771845 165 18340779126178253886",
                  "21133410 127 17610061166212623836",
                  "21781055 127 17986669264500923858",
                  "21796203 349 17683839818307347539",
                  "24771750 20 18053943948830674991",
                  "255183 451 17549541159621767039",
                  "3552219 110 17459201823029588729",
                  "3610482 184 17968108559838093094",
                  "397830 11 8141503684803637668",
                  "44249763 50 18342729750696443816",
                  "44802255 64 18413113870334983086",
                  "497634 4 16660922304725382186",
                  "5219985 13 18192147101412168732",
                  "5265222 85 18341049623176402902",
                  "531348 171 18410015425525609866",
                  "550186 7 18341895169029150580",
                  "6058803 2 17824240649302489786",
                  "6608658 132 18113614569324221588",
                  "6700243 42 17768006295188699182",
                  "7808743 9 18262235508763826176",
                  "9896288 288 18334862714170109659"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 70333, 10, -2 },
                  { 1626, 10, -2 },
                  { 762, 10, -2 },
                  { 159, 10, -2 },
                  { 4475, 10, -2 },
                  { 224, 10, -2 },
                  { -14, 10, -2 },
                  { -1146, 10, -2 },
                  { 431, 10, -2 },
                  { -1698, 10, -2 },
                  { 433, 10, -2 },
                  { 142, 10, -2 },
                  { 84, 10, -2 },
                  { 103, 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 { 1525415, 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 { 3838, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              26,
              30,
              40,
              32,
              22,
              50,
              43,
              47,
              27,
              5,
              53,
              16,
              38,
              17,
              4,
              52,
              39,
              55,
              49,
              23,
              21,
              7,
              11,
              51,
              42,
              29,
              15,
              3,
              31,
              12,
              36,
              41,
              19,
              46,
              13,
              14,
              34,
              18,
              2,
              10,
              6,
              45,
              25,
              35,
              28,
              20,
              24,
              48,
              9,
              54,
              44,
              33,
              37,
              8
            }
          }
        }
      }
    },
    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 {
          "48",
          "1 -0.68",
          "10 -0.19",
          "11 -0.18",
          "12 0.45",
          "13 0.37",
          "16 -0.33",
          "17 -0.2",
          "18 -0.2",
          "19 0.3",
          "2 -0.57",
          "20 0.3",
          "22 0.28",
          "23 -0.15",
          "24 -0.15",
          "25 0.26",
          "26 -0.15",
          "27 0.69",
          "28 -0.15",
          "29 0.08",
          "3 -0.36",
          "30 0.12",
          "31 0.28",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "39 0.1",
          "4 -0.81",
          "47 0.1",
          "48 0.1",
          "49 0.1",
          "5 0.05",
          "50 0.1",
          "57 0.15",
          "6 -0.66",
          "61 0.15",
          "62 0.15",
          "63 0.4",
          "64 0.37",
          "68 0.15",
          "69 0.15",
          "7 -0.55",
          "70 0.15",
          "71 0.15",
          "72 0.15",
          "8 0.18",
          "9 0.27"
        }
      },
      {
        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 { 92, 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 {
          "12",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 cation",
          "1 7 donor",
          "5 5 11 16 21 23 rings",
          "6 21 23 24 26 28 29 rings",
          "6 30 32 33 34 35 36 rings",
          "6 4 8 9 11 12 16 rings",
          "6 6 8 14 15 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}