PC-Compounds ::= { { id { id cid 65280001 }, 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 }, element { s, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 9, 10, 10, 10, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 3, 11, 8, 11, 8, 9, 13, 28, 6, 7, 8, 20, 7, 21, 22, 23, 24, 10, 12, 25, 11, 26, 27, 14, 15, 16, 29, 30, 17, 31, 18, 32, 33, 34, 35, 19, 36, 19, 37, 38 }, order { single, single, single, double, double, 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, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 10, bottom 12, below 25, parity any, 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 }, conformers { { x { { -13372, 10, -4 }, { -16919, 10, -4 }, { -28688, 10, -4 }, { 30444, 10, -4 }, { -41063, 10, -4 }, { -4752, 10, -3 }, { -40139, 10, -4 }, { -28434, 10, -4 }, { 16795, 10, -4 }, { 6505, 10, -4 }, { -7707, 10, -4 }, { 1469, 10, -3 }, { 39836, 10, -4 }, { 6461, 10, -4 }, { 20953, 10, -4 }, { 53915, 10, -4 }, { 4495, 10, -4 }, { 18989, 10, -4 }, { 10759, 10, -4 }, { -47625, 10, -4 }, { -58333, 10, -4 }, { -43025, 10, -4 }, { -30699, 10, -4 }, { -45994, 10, -4 }, { 15579, 10, -4 }, { 8955, 10, -4 }, { 6989, 10, -4 }, { 30641, 10, -4 }, { 37049, 10, -4 }, { 40056, 10, -4 }, { 1566, 10, -4 }, { 27272, 10, -4 }, { 57353, 10, -4 }, { 54412, 10, -4 }, { 60885, 10, -4 }, { -1906, 10, -4 }, { 2383, 10, -3 }, { 9222, 10, -4 } }, y { { 24368, 10, -4 }, { 7077, 10, -4 }, { 17652, 10, -4 }, { 12438, 10, -4 }, { 847, 10, -4 }, { -7341, 10, -4 }, { -14126, 10, -4 }, { 8948, 10, -4 }, { 9087, 10, -4 }, { 16479, 10, -4 }, { 15072, 10, -4 }, { -5655, 10, -4 }, { 11271, 10, -4 }, { -10982, 10, -4 }, { -14115, 10, -4 }, { 14885, 10, -4 }, { -24771, 10, -4 }, { -27903, 10, -4 }, { -33231, 10, -4 }, { 5559, 10, -4 }, { -8011, 10, -4 }, { -7621, 10, -4 }, { -18877, 10, -4 }, { -19355, 10, -4 }, { 13319, 10, -4 }, { 27165, 10, -4 }, { 12537, 10, -4 }, { 22019, 10, -4 }, { 1796, 10, -3 }, { 1057, 10, -4 }, { -4558, 10, -4 }, { -10278, 10, -4 }, { 8272, 10, -4 }, { 25212, 10, -4 }, { 13917, 10, -4 }, { -28919, 10, -4 }, { -3449, 10, -3 }, { -43966, 10, -4 } }, z { { 9036, 10, -4 }, { -9145, 10, -4 }, { 8406, 10, -4 }, { -4765, 10, -4 }, { -512, 10, -3 }, { 567, 10, -3 }, { -5494, 10, -4 }, { -1687, 10, -4 }, { -151, 10, -4 }, { -9187, 10, -4 }, { -4231, 10, -4 }, { 675, 10, -4 }, { 6203, 10, -4 }, { 10598, 10, -4 }, { -8475, 10, -4 }, { 1782, 10, -4 }, { 11371, 10, -4 }, { -7704, 10, -4 }, { 2219, 10, -4 }, { -12353, 10, -4 }, { 5698, 10, -4 }, { 15522, 10, -4 }, { -3107, 10, -4 }, { -1296, 10, -3 }, { 9928, 10, -4 }, { -9811, 10, -4 }, { -19425, 10, -4 }, { -8257, 10, -4 }, { 14438, 10, -4 }, { 10169, 10, -4 }, { 17864, 10, -4 }, { -16437, 10, -4 }, { -6243, 10, -4 }, { -1834, 10, -4 }, { 10169, 10, -4 }, { 19102, 10, -4 }, { -14855, 10, -4 }, { 2814, 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 "03E4180100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 281705, 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 { 30446, 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 { "108634 29 17969233393981818419", "1100329 8 18123187076257919269", "11578080 2 17533769404170993492", "12553582 1 17616251386421449471", "12596599 1 18055643806575891883", "12839892 36 18337653257823055442", "13032168 30 18342178903322331913", "13083527 12 17751897169598641034", "13140716 1 18050007997797842609", "13533116 47 18200867363177347181", "14178342 30 18338233756622996768", "14223421 5 18266455417121235629", "14787075 74 18128815428983461232", "14863182 85 18335432286767669103", "15209289 33 18341890856855890320", "17980427 23 15647052634121476564", "20028762 73 18056194906503969686", "20291156 8 18338802187518573023", "20442098 301 18271239401199210543", "20600515 1 15791739576464899828", "20645477 70 18338506444670925239", "21524375 3 18335136535883934736", "21634736 98 18266181630152120791", "21673915 165 18412263956167062431", "21731516 1 17756429262033836355", "22224240 67 18341043133290544441", "23402539 116 18267296711151915246", "23559900 14 18054216640187386113", "23566358 27 18196105343018434800", "2871803 45 18409446968911827517", "34934 24 18343295960229200021", "352729 6 18119266183644450308", "392239 28 18129938008859284344", "474229 33 18336825394160144300", "5486654 2 18339644558985034156", "59755656 215 18412547604560839974", "7364860 26 18197213642529139028", "74978 22 17906448823208526245", "81228 2 17759216876619586008" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37992, 10, -2 }, { 829, 10, -2 }, { 343, 10, -2 }, { 107, 10, -2 }, { 133, 10, -2 }, { 218, 10, -2 }, { 8, 10, -2 }, { -228, 10, -2 }, { 12, 10, -2 }, { -145, 10, -2 }, { 37, 10, -2 }, { 7, 10, -2 }, { 1, 10, -1 }, { -4, 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 { 778561, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2217, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 11, 76, 40, 64, 33, 48, 75, 63, 13, 49, 31, 62, 71, 85, 82, 81, 34, 73, 14, 61, 80, 44, 66, 59, 25, 79, 56, 67, 32, 78, 77, 60, 50, 51, 38, 52, 17, 69, 4, 74, 55, 84, 28, 27, 35, 47, 22, 21, 53, 18, 43, 3, 8, 57, 54, 5, 19, 86, 58, 7, 15, 20, 6, 37, 29, 72, 2, 65, 16, 70, 24, 36, 39, 23, 83, 42, 87, 9, 30, 12, 46, 45, 26, 68, 41, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 0.18", "10 0.18", "11 0.2", "12 -0.14", "13 0.27", "14 -0.15", "15 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.1", "21 0.1", "22 0.1", "23 0.1", "24 0.1", "28 0.36", "3 -0.51", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.9", "5 -0.01", "6 -0.2", "7 -0.2", "8 0.43", "9 0.41" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 2 acceptor", "1 4 cation", "1 4 donor", "3 2 3 8 cation", "5 1 2 3 8 11 rings", "6 12 14 15 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }