PC-Compounds ::= { { id { id cid 250948 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 27, 28, 29, 29, 29 }, aid2 { 10, 28, 21, 25, 28, 6, 9, 10, 15, 7, 13, 30, 8, 16, 31, 11, 12, 32, 12, 33, 34, 14, 21, 17, 18, 20, 35, 36, 14, 37, 38, 24, 39, 40, 41, 19, 42, 19, 23, 22, 43, 44, 26, 45, 46, 47, 27, 25, 48, 49, 25, 50, 51, 52, 53, 54, 55, 56, 57, 58, 29, 59, 60, 61 }, order { single, single, double, double, 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, single, single, double, single, single, single, double, 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, single } }, stereo { tetrahedral { center 5, above 6, top 10, bottom 9, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 13, bottom 7, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 16, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 11, bottom 12, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 5, bottom 14, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 18, bottom 17, below 20, 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 }, conformers { { x { { -30414, 10, -4 }, { -4969, 10, -3 }, { 6775, 10, -3 }, { -52869, 10, -4 }, { -15464, 10, -4 }, { -7409, 10, -4 }, { 7143, 10, -4 }, { 14052, 10, -4 }, { -8602, 10, -4 }, { -29517, 10, -4 }, { 29415, 10, -4 }, { 6306, 10, -4 }, { -16396, 10, -4 }, { -30238, 10, -4 }, { -16077, 10, -4 }, { 14873, 10, -4 }, { 35776, 10, -4 }, { 35851, 10, -4 }, { 27767, 10, -4 }, { 32106, 10, -4 }, { -40943, 10, -4 }, { 51052, 10, -4 }, { 48037, 10, -4 }, { -41272, 10, -4 }, { 56424, 10, -4 }, { 34262, 10, -4 }, { -41153, 10, -4 }, { -41834, 10, -4 }, { -38936, 10, -4 }, { -6992, 10, -4 }, { 7113, 10, -4 }, { 13243, 10, -4 }, { -9289, 10, -4 }, { -13559, 10, -4 }, { 7279, 10, -4 }, { 10559, 10, -4 }, { -14407, 10, -4 }, { -15183, 10, -4 }, { -6192, 10, -4 }, { -21411, 10, -4 }, { -21188, 10, -4 }, { 9605, 10, -4 }, { 32533, 10, -4 }, { 32512, 10, -4 }, { 42823, 10, -4 }, { 27549, 10, -4 }, { 28256, 10, -4 }, { 5478, 10, -3 }, { 54978, 10, -4 }, { 52633, 10, -4 }, { -514, 10, -2 }, { -40331, 10, -4 }, { 43172, 10, -4 }, { 27565, 10, -4 }, { 37096, 10, -4 }, { -3756, 10, -3 }, { -35177, 10, -4 }, { -51488, 10, -4 }, { -35423, 10, -4 }, { -31463, 10, -4 }, { -48098, 10, -4 } }, y { { 852, 10, -4 }, { 6746, 10, -4 }, { 1371, 10, -4 }, { -4549, 10, -4 }, { 699, 10, -3 }, { -6235, 10, -4 }, { -4827, 10, -4 }, { 5965, 10, -4 }, { 17661, 10, -4 }, { 2147, 10, -4 }, { 6889, 10, -4 }, { 19373, 10, -4 }, { -16659, 10, -4 }, { -11833, 10, -4 }, { 12156, 10, -4 }, { -17721, 10, -4 }, { -7006, 10, -4 }, { 1724, 10, -3 }, { -18797, 10, -4 }, { 1126, 10, -3 }, { 10898, 10, -4 }, { 1713, 10, -3 }, { -8365, 10, -4 }, { -1926, 10, -3 }, { 3251, 10, -4 }, { -32417, 10, -4 }, { 24965, 10, -4 }, { -4999, 10, -4 }, { -12223, 10, -4 }, { -8906, 10, -4 }, { -1722, 10, -4 }, { 2532, 10, -4 }, { 14928, 10, -4 }, { 2737, 10, -3 }, { 24042, 10, -4 }, { 26437, 10, -4 }, { -26708, 10, -4 }, { -16665, 10, -4 }, { 13714, 10, -4 }, { 5285, 10, -4 }, { 21812, 10, -4 }, { -26649, 10, -4 }, { 15204, 10, -4 }, { 27399, 10, -4 }, { 11404, 10, -4 }, { 4514, 10, -4 }, { 21327, 10, -4 }, { 23561, 10, -4 }, { 20964, 10, -4 }, { -18027, 10, -4 }, { -16282, 10, -4 }, { -29208, 10, -4 }, { -32403, 10, -4 }, { -40151, 10, -4 }, { -35496, 10, -4 }, { 25338, 10, -4 }, { 31555, 10, -4 }, { 28569, 10, -4 }, { -5131, 10, -4 }, { -20003, 10, -4 }, { -16951, 10, -4 } }, z { { 13429, 10, -4 }, { -12699, 10, -4 }, { 13168, 10, -4 }, { 1288, 10, -3 }, { -5339, 10, -4 }, { -3822, 10, -4 }, { -8559, 10, -4 }, { 272, 10, -4 }, { 3386, 10, -4 }, { 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"Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0003D44400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1010825, 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 { 35621, 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 18335978740537728936", "10675989 125 16969694495784103365", "11370993 144 18338801087621810453", "11552529 35 17417240078147029799", "11578080 2 17316463021859372806", "11595378 159 16630254601590270859", "11796584 16 16805598149320640714", "12107183 9 17696476178425955690", "12236239 1 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}, { 632, 10, -2 }, { 67, 10, -2 }, { -9, 10, -1 }, { -56, 10, -2 }, { -5, 10, 0 }, { 66, 10, -2 }, { 38, 10, -2 }, { -187, 10, -2 }, { 27, 10, -2 }, { 108, 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 { 1242211, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3102, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.43", "10 0.48", "11 0.14", "13 0.14", "14 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