PC-Compounds ::= { { id { id cid 5161 }, 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 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18 }, aid2 { 6, 11, 9, 28, 11, 19, 29, 19, 8, 10, 9, 11, 13, 12, 19, 16, 14, 20, 15, 21, 17, 22, 15, 23, 24, 18, 25, 18, 26, 27 }, order { single, single, single, single, double, single, single, double, single, double, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { 2525, 10, -4 }, { -24767, 10, -4 }, { -1638, 10, -4 }, { 24555, 10, -4 }, { 8589, 10, -4 }, { 1614, 10, -3 }, { -19674, 10, -4 }, { 23773, 10, -4 }, { -28761, 10, -4 }, { 21404, 10, -4 }, { -5673, 10, -4 }, { 37341, 10, -4 }, { -2396, 10, -3 }, { 34972, 10, -4 }, { 42941, 10, -4 }, { -42135, 10, -4 }, { -37333, 10, -4 }, { -46421, 10, -4 }, { 18123, 10, -4 }, { 1521, 10, -3 }, { 43836, 10, -4 }, { -1717, 10, -3 }, { 39334, 10, -4 }, { 53511, 10, -4 }, { -49327, 10, -4 }, { -40683, 10, -4 }, { -56836, 10, -4 }, { -32423, 10, -4 }, { 20681, 10, -4 } }, y { { 6356, 10, -4 }, { -12461, 10, -4 }, { 2074, 10, -4 }, { -27753, 10, -4 }, { -19104, 10, -4 }, { 6985, 10, -4 }, { 3277, 10, -4 }, { -4472, 10, -4 }, { -4817, 10, -4 }, { 19243, 10, -4 }, { 3787, 10, -4 }, { -364, 10, -3 }, { 11037, 10, -4 }, { 20075, 10, -4 }, { 8633, 10, -4 }, { -5149, 10, -4 }, { 10704, 10, -4 }, { 2612, 10, -4 }, { -17387, 10, -4 }, { 28153, 10, -4 }, { -12347, 10, -4 }, { 17561, 10, -4 }, { 29633, 10, -4 }, { 9292, 10, -4 }, { -11403, 10, -4 }, { 16772, 10, -4 }, { 2363, 10, -4 }, { -17374, 10, -4 }, { -36409, 10, -4 } }, z { { 5695, 10, -4 }, { -18665, 10, -4 }, { -16843, 10, -4 }, { 727, 10, -4 }, { 144, 10, -2 }, { 2607, 10, -4 }, { -1292, 10, -4 }, { 3098, 10, -4 }, { -8111, 10, -4 }, { -862, 10, -4 }, { -5265, 10, -4 }, { -3, 10, -3 }, { 9478, 10, -4 }, { -3991, 10, -4 }, { -3574, 10, -4 }, { -4161, 10, -4 }, { 13428, 10, -4 }, { 6608, 10, -4 }, { 6752, 10, -4 }, { -118, 10, -3 }, { 324, 10, -4 }, { 14906, 10, -4 }, { -6743, 10, -4 }, { -5982, 10, -4 }, { -9383, 10, -4 }, { 2179, 10, -3 }, { 9679, 10, -4 }, { -22106, 10, -4 }, { 324, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000142900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 658102, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35578, 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 { "10616163 171 18202001079276127799", "10980938 120 18409445869358092440", "11471102 20 18334296470250825048", "11796584 16 15913341165130422308", "12107183 9 17692821389280736257", "12236239 1 18202285814132742896", "12670546 56 18131626790253284873", "13167823 11 18272373079022618813", "13296908 3 16805600343964415413", "13533116 47 18412260615405491627", "13538477 17 17917422155295908509", "13583140 156 18335708252171867793", "13760787 19 18272934942417931565", "14251717 144 18334010588426509770", "14252887 29 17385450903390566961", "14289901 80 18410011014045304409", "14386348 63 16732706038873631433", "15279307 12 18343299296838631175", "15375358 24 16877655773460171421", "15375462 189 18342455919832715465", "15669948 3 17632290211928368333", "16752209 62 17346302813743333767", "1813 80 18053672365311606374", "18186145 218 18335138726243578140", "19050596 39 18342174479200029201", "19422 9 18273495675920210892", "201361 129 18412831269839028496", "20233049 118 16988844960360604696", "20279233 1 16587743135864776537", "204376 136 17968944226739207364", "20645477 70 18261379015012106503", "21427221 339 17984997993952325369", "21618674 53 18129955571212275937", "22445834 79 18342172241764615427", "2255824 54 18409730707442200652", "22854114 59 18114183055189430024", "23493267 7 17346889952583287615", "23557571 272 15285631054342445495", "23566358 27 18410864222188987214", "23598291 2 18270962332505329177", "25 1 18334580170131195992", "2637199 183 18272661164054368054", "3060560 45 18261391187302610916", "4340502 62 18187376454114541763", "458136 41 18187654613133828306", "474 4 18264209278190815700", "633830 44 18340214088960215492", "7097593 13 18200029508798059475", "77492 1 18273491277784197777", "81228 2 14474388431822940013", "8272917 22 18337959999686010657", "9981440 41 16906916226118264776" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36166, 10, -2 }, { 864, 10, -2 }, { 201, 10, -2 }, { 124, 10, -2 }, { 329, 10, -2 }, { 8, 10, -1 }, { -21, 10, -2 }, { -147, 10, -2 }, { 27, 10, -2 }, { -197, 10, -2 }, { 3, 10, -1 }, { 89, 10, -2 }, { 23, 10, -2 }, { -133, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 791082, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 193, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 67, 100, 120, 83, 66, 73, 8, 61, 96, 26, 58, 59, 65, 99, 79, 121, 116, 95, 49, 50, 29, 104, 52, 69, 119, 24, 90, 110, 71, 106, 103, 23, 45, 60, 42, 57, 98, 70, 43, 21, 114, 86, 122, 5, 101, 17, 28, 89, 47, 115, 93, 107, 27, 30, 74, 56, 19, 31, 113, 14, 68, 53, 77, 55, 94, 105, 82, 44, 2, 97, 102, 72, 51, 25, 62, 81, 118, 3, 40, 75, 54, 117, 63, 37, 12, 38, 64, 88, 7, 87, 39, 76, 32, 92, 48, 34, 109, 6, 112, 33, 84, 16, 4, 46, 22, 41, 11, 20, 85, 35, 108, 18, 15, 91, 13, 78, 9, 10, 36, 80, 111 } } } } }, 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 -0.23", "10 -0.15", "11 0.63", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.63", "2 -0.53", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.5", "3 -0.57", "4 -0.65", "5 -0.57", "6 0.08", "7 0.09", "8 0.09", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 10, 0 } }, { 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 { "7", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 19 anion", "6 6 8 10 12 14 15 rings", "6 7 9 13 16 17 18 rings" } } }, count { heavy-atom 19, 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 } } }