PC-Compounds ::= { { id { id cid 98523 }, 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 }, 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, 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, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 7, 13, 16, 48, 23, 53, 23, 6, 7, 8, 27, 9, 11, 28, 14, 15, 10, 29, 30, 13, 16, 12, 31, 32, 12, 33, 19, 17, 34, 35, 36, 37, 38, 39, 20, 18, 40, 20, 21, 41, 42, 43, 23, 22, 44, 45, 24, 46, 47, 25, 49, 50, 26, 51, 52, 54, 55, 56 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, 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 8, bottom 7, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 11, bottom 9, below 28, 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 }, conformers { { x { { -10304, 10, -4 }, { -503, 10, -3 }, { 21357, 10, -4 }, { 27533, 10, -4 }, { -31249, 10, -4 }, { -23875, 10, -4 }, { -23512, 10, -4 }, { -45907, 10, -4 }, { -9289, 10, -4 }, { -52935, 10, -4 }, { -31354, 10, -4 }, { -44443, 10, -4 }, { -3566, 10, -4 }, { -30182, 10, -4 }, { -22127, 10, -4 }, { -88, 10, -3 }, { 9912, 10, -4 }, { 17964, 10, -4 }, { -5153, 10, -3 }, { 12589, 10, -4 }, { 32316, 10, -4 }, { 4183, 10, -3 }, { 21143, 10, -4 }, { 56346, 10, -4 }, { 6542, 10, -3 }, { 79774, 10, -4 }, { -31185, 10, -4 }, { -23909, 10, -4 }, { -51403, 10, -4 }, { -46471, 10, -4 }, { -55932, 10, -4 }, { -62134, 10, -4 }, { -26353, 10, -4 }, { -31553, 10, -4 }, { -39897, 10, -4 }, { -23819, 10, -4 }, { -31874, 10, -4 }, { -16379, 10, -4 }, { -16605, 10, -4 }, { 14092, 10, -4 }, { -55795, 10, -4 }, { -59643, 10, -4 }, { -44831, 10, -4 }, { 35753, 10, -4 }, { 3322, 10, -3 }, { 41362, 10, -4 }, { 38409, 10, -4 }, { 1648, 10, -4 }, { 59897, 10, -4 }, { 56831, 10, -4 }, { 65167, 10, -4 }, { 61763, 10, -4 }, { 27121, 10, -4 }, { 80406, 10, -4 }, { 86088, 10, -4 }, { 83848, 10, -4 } }, y { { -22776, 10, -4 }, { 23689, 10, -4 }, { 31217, 10, -4 }, { 26134, 10, -4 }, { -10483, 10, -4 }, { 1417, 10, -4 }, { -23668, 10, -4 }, { -10428, 10, -4 }, { 1057, 10, -4 }, { 2351, 10, -4 }, { 14307, 10, -4 }, { 14771, 10, -4 }, { -10914, 10, -4 }, { -3533, 10, -3 }, { -27697, 10, -4 }, { 12225, 10, -4 }, { -11419, 10, -4 }, { -127, 10, -4 }, { 27733, 10, -4 }, { 11671, 10, -4 }, { -106, 10, -3 }, { -5218, 10, -4 }, { 23391, 10, -4 }, { -6727, 10, -4 }, { -11112, 10, -4 }, { -13002, 10, -4 }, { -8795, 10, -4 }, { 186, 10, -4 }, { -19029, 10, -4 }, { -11036, 10, -4 }, { 1077, 10, -4 }, { 3639, 10, -4 }, { 23867, 10, -4 }, { -32866, 10, -4 }, { -38019, 10, -4 }, { -44261, 10, -4 }, { -2901, 10, -3 }, { -2038, 10, -3 }, { -3713, 10, -3 }, { -20766, 10, -4 }, { 27691, 10, -4 }, { 29187, 10, -4 }, { 36363, 10, -4 }, { 8362, 10, -4 }, { -835, 10, -3 }, { 2153, 10, -4 }, { -14735, 10, -4 }, { 30706, 10, -4 }, { 2809, 10, -4 }, { -14109, 10, -4 }, { -3624, 10, -4 }, { -20532, 10, -4 }, { 39068, 10, -4 }, { -20685, 10, -4 }, { -16121, 10, -4 }, { -3679, 10, -4 } }, z { { 4867, 10, -4 }, { -8567, 10, -4 }, { 10726, 10, -4 }, { -10551, 10, -4 }, { 1509, 10, -4 }, { -5104, 10, -4 }, { -889, 10, -4 }, { -304, 10, -3 }, { -939, 10, -4 }, { 1698, 10, -4 }, { -2383, 10, -4 }, { 717, 10, -4 }, { 3652, 10, -4 }, { 6623, 10, -4 }, { -15655, 10, -4 }, { -2394, 10, -4 }, { 7421, 10, -4 }, { 628, 10, -3 }, { 3406, 10, -4 }, { 1276, 10, -4 }, { 1031, 10, -3 }, { -1047, 10, -4 }, { -383, 10, -4 }, { 3609, 10, -4 }, { -7892, 10, -4 }, { -325, 10, -3 }, { 12412, 10, -4 }, { -16025, 10, -4 }, { 909, 10, -4 }, { -13981, 10, -4 }, { 12179, 10, -4 }, { -4129, 10, -4 }, { -3143, 10, -4 }, { 17215, 10, -4 }, { 2374, 10, -4 }, { 6369, 10, -4 }, { -2045, 10, -3 }, { -21414, 10, -4 }, { -16549, 10, -4 }, { 11103, 10, -4 }, { 13489, 10, -4 }, { -3799, 10, -4 }, { 2666, 10, -4 }, { 14745, 10, -4 }, { 18485, 10, -4 }, { -9152, 10, -4 }, { -5314, 10, -4 }, { -8173, 10, -4 }, { 7698, 10, -4 }, { 11705, 10, -4 }, { -15894, 10, -4 }, { -12143, 10, -4 }, { 9552, 10, -4 }, { 4523, 10, -4 }, { -11628, 10, -4 }, { 789, 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 "000180DB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 760552, 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 { 55925, 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 { "10050765 1 18265335186750597688", "10411042 1 18121501521440197771", "1100329 8 18409728452183521889", "11405975 8 18338513152708227848", "11524674 6 17275096211562055646", "11578080 2 13325753738084075250", "12236239 1 17531248314709061626", "12553582 1 18189035573747023826", "12643181 29 18411697652556826590", "12788726 201 17702100257880090744", "13140716 1 18335972172783549697", "13583140 156 16628822105522215146", "13914758 101 14764071103725876986", "14178342 30 18119795061664939545", "14420673 8 18410858741926794286", "14790565 3 18049443647443028728", "15042514 8 18265615571481205731", "15183329 4 18261107453078474990", "15196674 1 18263641938949148803", "15475509 8 18268158569607463732", "1601671 61 18337388227880384464", "16087824 20 18192431870840350557", "17492 89 18122343750834627523", "1813 80 17023453244323218052", "18603816 31 17417513740889335982", "18681886 176 18342729707155823377", "19319366 153 17531526460622499202", "19591789 44 17905041456856878811", "20286276 3 18265618873540364416", "20691752 17 17023732541798722232", "21033648 29 17631712951096775818", "21267235 1 18335704966273823483", "21781055 127 17702126719369286537", "23558518 356 18116151262776138091", "23559900 14 18341607183135570704", "249057 3 18411699876473659941", "3004659 81 18260268539144901550", "3178227 256 18262533480936469153", "335352 9 18409728439440759005", "350125 39 18335700521125194189", "4017518 198 17775001250383479798", "437815 12 17989208119049850784", "44062 13 18341615953342945942", "5104073 3 18264766743612834643", "5265222 85 18341899640718223134", "559249 180 18412262813658464366", "59755656 215 18269558252458349798", "6328613 192 18335143102810289844", "7226269 152 17988362568232042049", "9709674 26 18120370118846045714" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51159, 10, -2 }, { 1377, 10, -2 }, { 357, 10, -2 }, { 96, 10, -2 }, { 2237, 10, -2 }, { 5, 10, -2 }, { -1, 10, -1 }, { -249, 10, -2 }, { -126, 10, -2 }, { -285, 10, -2 }, { -8, 10, -2 }, { 21, 10, -2 }, { -16, 10, -2 }, { 1, 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 { 1082033, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2868, 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, 9, 2, 8, 3, 7, 6, 5, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.36", "10 0.14", "11 -0.29", "12 -0.28", "13 0.08", "16 0.08", "17 -0.15", "18 -0.14", "19 0.14", "2 -0.53", "20 0.09", "21 0.14", "23 0.63", "3 -0.65", "33 0.15", "4 -0.57", "40 0.15", "48 0.45", "53 0.5", "6 0.28", "7 0.28", "9 -0.14" } }, { 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 { 58, 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 { "11", "1 1 acceptor", "1 2 donor", "1 26 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 23 anion", "3 7 14 15 hydrophobe", "4 21 22 24 25 hydrophobe", "6 1 5 6 7 9 13 rings", "6 5 6 8 10 11 12 rings", "6 9 13 16 17 18 20 rings" } } }, count { heavy-atom 26, 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 13 } } }