PC-Compounds ::= { { id { id cid 57539020 }, 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 }, element { 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 14, 20, 25, 7, 11, 13, 8, 14, 38, 12, 15, 42, 12, 16, 9, 12, 30, 9, 10, 31, 32, 33, 11, 34, 35, 36, 37, 39, 40, 41, 17, 16, 18, 19, 20, 43, 44, 21, 45, 22, 46, 23, 22, 47, 48, 24, 49, 25, 26, 27, 28, 50, 29, 51, 29, 52, 53 }, order { double, 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, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 3, top 12, bottom 9, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 9, bottom 10, below 31, parity clockwise, 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 }, conformers { { x { { -23076, 10, -4 }, { -29807, 10, -4 }, { 17916, 10, -4 }, { -14865, 10, -4 }, { 21072, 10, -4 }, { 35142, 10, -4 }, { 1297, 10, -3 }, { -1898, 10, -4 }, { 8227, 10, -4 }, { 337, 10, -3 }, { 7772, 10, -4 }, { 23365, 10, -4 }, { 21784, 10, -4 }, { -24464, 10, -4 }, { 32103, 10, -4 }, { 40741, 10, -4 }, { -37126, 10, -4 }, { 35174, 10, -4 }, { 53227, 10, -4 }, { -37337, 10, -4 }, { 47643, 10, -4 }, { 56523, 10, -4 }, { -43748, 10, -4 }, { -39947, 10, -4 }, { -31376, 10, -4 }, { -42797, 10, -4 }, { -25358, 10, -4 }, { -36895, 10, -4 }, { -28333, 10, -4 }, { 4301, 10, -4 }, { -3145, 10, -4 }, { 4003, 10, -4 }, { 16921, 10, -4 }, { 11937, 10, -4 }, { -4275, 10, -4 }, { 11973, 10, -4 }, { -952, 10, -4 }, { -1673, 10, -3 }, { 30159, 10, -4 }, { 25275, 10, -4 }, { 13469, 10, -4 }, { 12741, 10, -4 }, { -38543, 10, -4 }, { -45601, 10, -4 }, { 28263, 10, -4 }, { 60196, 10, -4 }, { 50467, 10, -4 }, { 66143, 10, -4 }, { -50351, 10, -4 }, { -49429, 10, -4 }, { -18722, 10, -4 }, { -39017, 10, -4 }, { -23894, 10, -4 } }, y { { -24924, 10, -4 }, { 873, 10, -4 }, { -24996, 10, -4 }, { -27533, 10, -4 }, { 9012, 10, -4 }, { -6264, 10, -4 }, { -14865, 10, -4 }, { -32701, 10, -4 }, { -21465, 10, -4 }, { -42494, 10, -4 }, { -35373, 10, -4 }, { -4241, 10, -4 }, { -18922, 10, -4 }, { -24044, 10, -4 }, { 16009, 10, -4 }, { 6252, 10, -4 }, { -1898, 10, -3 }, { 2962, 10, -3 }, { 10123, 10, -4 }, { -4034, 10, -4 }, { 33293, 10, -4 }, { 23734, 10, -4 }, { 6151, 10, -4 }, { 18195, 10, -4 }, { 1441, 10, -3 }, { 31858, 10, -4 }, { 23343, 10, -4 }, { 41085, 10, -4 }, { 36877, 10, -4 }, { -9757, 10, -4 }, { -38107, 10, -4 }, { -13819, 10, -4 }, { -25651, 10, -4 }, { -47951, 10, -4 }, { -49971, 10, -4 }, { -42956, 10, -4 }, { -31095, 10, -4 }, { -25786, 10, -4 }, { -11983, 10, -4 }, { -26602, 10, -4 }, { -1353, 10, -3 }, { 12983, 10, -4 }, { -23862, 10, -4 }, { -22032, 10, -4 }, { 37019, 10, -4 }, { 2773, 10, -4 }, { 43792, 10, -4 }, { 26897, 10, -4 }, { 5058, 10, -4 }, { 35277, 10, -4 }, { 20003, 10, -4 }, { 5168, 10, -3 }, { 44263, 10, -4 } }, z { { -24099, 10, -4 }, { 6723, 10, -4 }, { 14397, 10, -4 }, { -2545, 10, -4 }, { 3679, 10, -4 }, { -4236, 10, -4 }, { 473, 10, -3 }, { -6248, 10, -4 }, { -8455, 10, -4 }, { 4194, 10, -4 }, { 16983, 10, -4 }, { 1235, 10, -4 }, { 27206, 10, -4 }, { -11927, 10, -4 }, { -49, 10, -3 }, { -539, 10, -3 }, { -529, 10, -3 }, { -4, 10, -2 }, { -10545, 10, -4 }, { -3465, 10, -4 }, { -5567, 10, -4 }, { -10555, 10, -4 }, { -10131, 10, -4 }, { -3645, 10, -4 }, { 6638, 10, -4 }, { -5326, 10, -4 }, { 15482, 10, -4 }, { 3421, 10, -4 }, { 13629, 10, -4 }, { 9182, 10, -4 }, { -15714, 10, -4 }, { -15113, 10, -4 }, { -13725, 10, -4 }, { 26, 10, -4 }, { 6629, 10, -4 }, { 2371, 10, -3 }, { 22089, 10, -4 }, { 7284, 10, -4 }, { 25949, 10, -4 }, { 34204, 10, -4 }, { 31888, 10, -4 }, { 782, 10, -3 }, { 4425, 10, -4 }, { -11546, 10, -4 }, { 3475, 10, -4 }, { -14443, 10, -4 }, { -5701, 10, -4 }, { -14507, 10, -4 }, { -1862, 10, -3 }, { -13215, 10, -4 }, { 23369, 10, -4 }, { 223, 10, -3 }, { 2026, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036DF9CC00000001" }, { 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 { 457923, 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 { 56033, 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 { "10291535 26 17905049497399368050", "10670039 82 18342175621872170780", "10794284 68 10954039069983568024", "10871710 139 18341048635776640535", "10937287 8 18409450271499084734", "10940486 97 17914033331595468654", "11059048 146 18128546972247946601", "11211813 163 18339941367839121404", "11273773 38 17979641134563049340", "11434127 23 18270122434571377180", "11476731 118 17260187121874566184", "11478447 147 17033288109989841445", "12633257 1 17756137895884690651", "12788726 201 18194955472952133738", "12978246 48 18269550529869359121", "13761468 95 17915767381553300640", "14114206 34 18126826408485631005", "14117953 113 17475787659281510477", "14251757 17 17559698190556512390", "14251757 5 18124318460985718092", "14251764 75 18269284469446449313", "14279260 333 18343305877772585764", "14289585 56 17822578184001279484", "14790565 3 18408325480173852518", "14918310 93 13812466600451699056", "15463212 79 18409728490880406049", "15575132 122 18410294739911808877", "16112460 7 18261382365735099472", "161222 10 18264230113035088556", "16992787 43 18412541038568798293", "17809404 112 16515971359268962765", "17921350 177 17321537185662981029", "17974551 9 15217778924956169639", "19311894 1 18201732729666492044", "21033650 10 17900564546905177590", "21796203 349 17115548067423807594", "21859007 373 17985826180603478616", "21860390 5 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10, 0 }, { 103, 10, -2 }, { -332, 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 { 1242323, 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 { 3046, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 130, 169, 21, 131, 221, 106, 75, 49, 100, 16, 205, 116, 186, 7, 39, 138, 120, 128, 24, 160, 102, 214, 166, 57, 222, 44, 77, 50, 81, 129, 220, 55, 163, 40, 134, 225, 83, 47, 15, 194, 121, 8, 215, 67, 195, 79, 145, 224, 114, 58, 112, 85, 62, 139, 87, 28, 13, 161, 14, 207, 125, 37, 43, 113, 68, 127, 181, 119, 108, 153, 90, 227, 183, 89, 99, 159, 196, 93, 9, 164, 25, 118, 56, 63, 212, 84, 23, 66, 173, 197, 201, 208, 199, 3, 188, 31, 193, 137, 157, 74, 54, 6, 33, 10, 147, 35, 182, 165, 198, 180, 17, 156, 191, 64, 151, 36, 2, 204, 104, 143, 80, 105, 187, 202, 136, 29, 27, 142, 53, 71, 110, 206, 171, 184, 88, 69, 149, 38, 168, 61, 51, 140, 103, 111, 124, 132, 174, 148, 135, 176, 91, 172, 152, 30, 192, 20, 82, 52, 73, 11, 98, 189, 167, 42, 92, 177, 101, 123, 48, 115, 94, 213, 76, 65, 146, 97, 41, 158, 72, 178, 78, 19, 22, 141, 223, 26, 32, 18, 209, 185, 170, 59, 219, 200, 150, 60, 190, 34, 175, 218, 117, 107, 109, 5, 217, 126, 45, 155, 133, 46, 95, 203, 4, 122, 86, 226, 179, 162, 70, 12, 210, 154, 216, 144, 96, 211 } } } } }, 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 { "37", "1 -0.57", "11 0.27", "12 0.01", "13 0.27", "14 0.57", "15 -0.15", "16 0.23", "17 0.24", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.04", "21 -0.15", "22 -0.15", "23 -0.15", "25 0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.81", "38 0.37", "4 -0.73", "42 0.27", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.03", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.57", "7 0.45", "8 0.3" } }, { 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 { 62, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 donor", "1 5 donor", "3 5 6 12 cation", "5 2 20 23 24 25 rings", "5 5 6 12 15 16 rings", "6 15 16 18 19 21 22 rings", "6 24 25 26 27 28 29 rings", "6 3 7 8 9 10 11 rings" } } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }