PC-Compounds ::= { { id { id cid 20461111 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 18 }, aid2 { 12, 43, 15, 44, 4, 7, 8, 9, 5, 19, 20, 6, 21, 22, 10, 23, 24, 12, 13, 25, 26, 27, 28, 29, 30, 11, 31, 32, 14, 33, 34, 16, 15, 35, 18, 36, 37, 17, 17, 38, 39, 40, 41, 42 }, order { 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, double, single, single, single, single, single, double, single, single, single, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -17166, 10, -4 }, { -3582, 10, -3 }, { -12298, 10, -4 }, { 212, 10, -3 }, { 11507, 10, -4 }, { 25611, 10, -4 }, { -19723, 10, -4 }, { -11397, 10, -4 }, { -20137, 10, -4 }, { 35127, 10, -4 }, { 49289, 10, -4 }, { -2172, 10, -3 }, { -24459, 10, -4 }, { 58873, 10, -4 }, { -31192, 10, -4 }, { -28454, 10, -4 }, { -3319, 10, -3 }, { 73031, 10, -4 }, { 2027, 10, -4 }, { 6663, 10, -4 }, { 12148, 10, -4 }, { 7619, 10, -4 }, { 25238, 10, -4 }, { 29448, 10, -4 }, { -5827, 10, -4 }, { -21342, 10, -4 }, { -6311, 10, -4 }, { -15953, 10, -4 }, { -19874, 10, -4 }, { -30669, 10, -4 }, { 31419, 10, -4 }, { 35337, 10, -4 }, { 52902, 10, -4 }, { 49135, 10, -4 }, { -23154, 10, -4 }, { 58935, 10, -4 }, { 55449, 10, -4 }, { -30082, 10, -4 }, { -38429, 10, -4 }, { 76872, 10, -4 }, { 73383, 10, -4 }, { 79714, 10, -4 }, { -19458, 10, -4 }, { -33576, 10, -4 } }, y { { -9912, 10, -4 }, { 26115, 10, -4 }, { -16021, 10, -4 }, { -16741, 10, -4 }, { -5344, 10, -4 }, { -7488, 10, -4 }, { -342, 10, -3 }, { -17252, 10, -4 }, { -28455, 10, -4 }, { 3599, 10, -4 }, { 1278, 10, -4 }, { -1085, 10, -4 }, { 5719, 10, -4 }, { 12177, 10, -4 }, { 17194, 10, -4 }, { 10388, 10, -4 }, { 19527, 10, -4 }, { 9721, 10, -4 }, { -17312, 10, -4 }, { -26214, 10, -4 }, { -4766, 10, -4 }, { 4261, 10, -4 }, { -7778, 10, -4 }, { -17196, 10, -4 }, { -26258, 10, -4 }, { -18122, 10, -4 }, { -877, 10, -3 }, { -37627, 10, -4 }, { -29852, 10, -4 }, { -27938, 10, -4 }, { 13303, 10, -4 }, { 3999, 10, -4 }, { -8514, 10, -4 }, { 1062, 10, -4 }, { 4303, 10, -4 }, { 12535, 10, -4 }, { 21967, 10, -4 }, { 12332, 10, -4 }, { 28447, 10, -4 }, { 148, 10, -4 }, { 9604, 10, -4 }, { 17637, 10, -4 }, { -6631, 10, -4 }, { 2295, 10, -3 } }, z { { 22245, 10, -4 }, { -15087, 10, -4 }, { -5498, 10, -4 }, { 458, 10, -4 }, { -3776, 10, -4 }, { 1794, 10, -4 }, { -688, 10, -4 }, { -209, 10, -2 }, { -593, 10, -4 }, { -2734, 10, -4 }, { 2559, 10, -4 }, { 12917, 10, -4 }, { -10101, 10, -4 }, { -2233, 10, -4 }, { -5908, 10, -4 }, { 17111, 10, -4 }, { 7699, 10, -4 }, { 2734, 10, -4 }, { 11386, 10, -4 }, { -2792, 10, -4 }, { -14688, 10, -4 }, { -212, 10, -4 }, { 12752, 10, -4 }, { -1576, 10, -4 }, { -23765, 10, -4 }, { -25447, 10, -4 }, { -25589, 10, -4 }, { -492, 10, -3 }, { 10244, 10, -4 }, { -3613, 10, -4 }, { 785, 10, -4 }, { -13693, 10, -4 }, { -814, 10, -4 }, { 13524, 10, -4 }, { -20769, 10, -4 }, { -1319, 10, -3 }, { 1315, 10, -4 }, { 27679, 10, -4 }, { 11025, 10, -4 }, { -932, 10, -4 }, { 13675, 10, -4 }, { -796, 10, -4 }, { 31108, 10, -4 }, { -24005, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0138363700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 400782, 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 { 25371, 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 { "10014705 185 18341891900970422966", "10291535 26 17775289369763585440", "11370993 144 16950558832010679976", "11552529 35 16734403800975833450", "12633257 1 15430329000834699300", "12892183 10 17168715115493867187", "13994607 96 17989211446969217897", "14123255 352 18412262831397444244", "14142880 1 18272941513860319265", "14251740 79 12535622787017099188", "14251758 9 18339360756980054666", "14251764 75 17340986489776227584", "15061688 2 18043243536202775709", "17093844 174 18412256269082886168", "17492 54 18128797695617234869", "17780758 139 13479125788127829180", "17844677 252 18265901431618992916", "17870717 6 12103565260222848000", "18927931 339 11169907278243210568", "20281389 69 18410854383115088344", "20645477 56 18201443601068511858", "21307412 95 12246807441016234997", "21401589 2 18116154368386308689", "21426921 1 18200310056125449710", "2306618 200 18272375325111394195", "23559900 14 17988650658428877630", "270888 7 18199190581326444001", "27216 239 18333739013301930689", "283562 15 18340202015686534855", "2838139 119 17900526892331216909", "484985 159 10159698010529397885", "5486654 36 8214146282814105750", "57262259 84 16199006487770343127", "57265010 4 16805328798836139848", "57724786 102 18197789795301790368", "6327066 14 18336256843211167221", "90127 26 18260275157489051026" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35869, 10, -2 }, { 1174, 10, -2 }, { 255, 10, -2 }, { 156, 10, -2 }, { 3222, 10, -2 }, { 45, 10, -2 }, { -15, 10, -2 }, { -839, 10, -2 }, { -15, 10, -2 }, { -315, 10, -2 }, { 59, 10, -2 }, { -199, 10, -2 }, { -7, 10, -2 }, { 23, 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 { 714942, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2133, 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 "2012.02.08" }, value ivec { 1, 64, 86, 88, 19, 42, 40, 44, 60, 8, 18, 81, 105, 65, 127, 83, 15, 10, 35, 43, 82, 123, 101, 122, 36, 31, 5, 103, 104, 73, 47, 121, 38, 113, 11, 24, 124, 91, 7, 32, 76, 68, 97, 51, 20, 78, 109, 89, 99, 63, 3, 87, 94, 74, 45, 110, 33, 56, 2, 62, 12, 61, 92, 17, 23, 9, 106, 21, 116, 119, 52, 125, 69, 118, 114, 84, 100, 79, 96, 117, 54, 49, 93, 48, 57, 58, 80, 53, 128, 67, 41, 98, 6, 59, 71, 4, 34, 77, 108, 75, 13, 72, 39, 129, 29, 90, 26, 50, 28, 85, 107, 37, 115, 70, 16, 126, 111, 55, 14, 95, 30, 22, 112, 46, 102, 66, 27, 25, 120 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.53", "12 0.08", "13 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "2 -0.53", "3 0.14", "35 0.15", "38 0.15", "39 0.15", "43 0.45", "44 0.45", "7 -0.14" } }, { 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 { 7, 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 { "5", "1 1 donor", "1 18 hydrophobe", "1 2 donor", "3 3 8 9 hydrophobe", "6 7 12 13 15 16 17 rings" } } }, count { heavy-atom 18, 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 7 } } }