PC-Compound ::= { id { id cid 5423198 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21 }, aid2 { 11, 13, 23, 35, 23, 11, 13, 15, 7, 10, 16, 30, 22, 10, 12, 14, 11, 13, 22, 24, 25, 26, 27, 28, 29, 17, 18, 20, 31, 21, 32, 20, 21, 23, 33, 34 }, order { double, double, single, single, double, single, single, single, single, double, single, single, triple, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 7, right 10, rtop 11, rbottom 9, parity opposite, type planar } }, 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 }, conformers { { x { { -21053, 10, -4 }, { -54706, 10, -4 }, { 64464, 10, -4 }, { 67882, 10, -4 }, { -38487, 10, -4 }, { -3319, 10, -4 }, { 4849, 10, -4 }, { -41258, 10, -4 }, { -20007, 10, -4 }, { -15543, 10, -4 }, { -25362, 10, -4 }, { -32885, 10, -4 }, { -43005, 10, -4 }, { -9267, 10, -4 }, { -48427, 10, -4 }, { 18205, 10, -4 }, { 26287, 10, -4 }, { 24683, 10, -4 }, { 45969, 10, -4 }, { 39943, 10, -4 }, { 38339, 10, -4 }, { -37507, 10, -4 }, { 60205, 10, -4 }, { -6398, 10, -4 }, { -1464, 10, -4 }, { -13613, 10, -4 }, { -52451, 10, -4 }, { -44237, 10, -4 }, { -56633, 10, -4 }, { 3633, 10, -4 }, { 21786, 10, -4 }, { 19043, 10, -4 }, { 45712, 10, -4 }, { 42627, 10, -4 }, { 74073, 10, -4 } }, y { { -29011, 10, -4 }, { 2283, 10, -4 }, { -11654, 10, -4 }, { 10108, 10, -4 }, { -13813, 10, -4 }, { -9568, 10, -4 }, { 1155, 10, -4 }, { 34526, 10, -4 }, { 7642, 10, -4 }, { -6416, 10, -4 }, { -17585, 10, -4 }, { 10194, 10, -4 }, { -67, 10, -3 }, { 18062, 10, -4 }, { -24366, 10, -4 }, { 996, 10, -4 }, { 12534, 10, -4 }, { -10712, 10, -4 }, { 67, 10, -3 }, { 12372, 10, -4 }, { -10872, 10, -4 }, { 23622, 10, -4 }, { 504, 10, -4 }, { 19972, 10, -4 }, { 17935, 10, -4 }, { 27898, 10, -4 }, { -23829, 10, -4 }, { -34312, 10, -4 }, { -22641, 10, -4 }, { 5537, 10, -4 }, { 21767, 10, -4 }, { -19897, 10, -4 }, { 21468, 10, -4 }, { -20193, 10, -4 }, { -11659, 10, -4 } }, z { { -2399, 10, -4 }, { 5378, 10, -4 }, { 8445, 10, -4 }, { 2847, 10, -4 }, { 137, 10, -3 }, { -6039, 10, -4 }, { -7467, 10, -4 }, { 4063, 10, -4 }, { -1587, 10, -4 }, { -3153, 10, -4 }, { -1354, 10, -4 }, { 1227, 10, -4 }, { 2837, 10, -4 }, { -338, 10, -3 }, { 3014, 10, -4 }, { -4691, 10, -4 }, { -6372, 10, -4 }, { 18, 10, -4 }, { 1081, 10, -4 }, { -3534, 10, -4 }, { 2856, 10, -4 }, { 2792, 10, -4 }, { 4047, 10, -4 }, { -13771, 10, -4 }, { 4312, 10, -4 }, { -1019, 10, -4 }, { 13181, 10, -4 }, { 1305, 10, -4 }, { -4024, 10, -4 }, { -16605, 10, -4 }, { -9973, 10, -4 }, { 1521, 10, -4 }, { -4985, 10, -4 }, { 6429, 10, -4 }, { 10422, 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 "0052C05E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1044999, 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 { 50816, 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 { "10319926 262 18342728633566636066", "10411042 1 18123751130989107207", "10595046 47 18335422417528733004", "11315181 36 18259984894376386500", "12107183 9 17903632986814590394", "12236239 1 18113617910860797598", "12390115 104 18129396907879322305", "12507560 40 18272374135669184470", "12616971 3 17168153321145416684", "13073987 5 18409163329751647474", "13140716 1 18267036119102594483", "13167823 11 18334294284012134170", "13403585 85 18343017817661729848", "13583140 156 17703501155789618982", "14341114 176 18410294697062238886", "14420673 8 18192997011358786070", "14844126 61 18337392763846553451", "14849402 71 18189054373663702732", "14933364 13 18342177778784587968", "15042514 8 18265621051706501011", "15196674 1 18409168848014450492", "17844677 252 18411425046360294192", "17857418 61 18260826016513591022", "1813 80 16950569844365102958", "18927931 339 18341055194007163319", "19489759 90 18273494576487736803", "21033648 29 17560784529746217344", "21065198 48 18334855000656408146", "21236236 1 18413106148094145101", "21267235 1 18335427901817205494", "21421861 104 17824254896494733842", "21792934 111 18339077203164988849", "23402539 116 18412821417532256847", "23522609 53 17751385944538246132", "23557571 272 18273502277554093604", "23559900 14 18339634654658671753", "25147074 1 18041855011635402748", "335352 9 18410011061880541589", "34797466 226 17703518796043373060", "350125 39 18410575127982367900", "3545911 37 18342459231748281646", "4073 2 18186806907165538138", "4214541 1 18409448076697112388", "5104073 3 18409719652602258016", "5364581 5 18056181717239639696", "559249 180 18261106340159368154", "5924683 9 18200869694622162687", "67856867 119 18189900988282928564", "9981440 41 18338524045452562211" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42993, 10, -2 }, { 1478, 10, -2 }, { 27, 10, -1 }, { 74, 10, -2 }, { 1662, 10, -2 }, { 51, 10, -2 }, { -1, 10, -2 }, { 4, 10, -2 }, { 384, 10, -2 }, { -445, 10, -2 }, { 19, 10, -2 }, { 19, 10, -2 }, { 2, 10, -2 }, { -68, 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 { 927627, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2328, 10, -1 } } } } }, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "29", "1 -0.57", "10 0.44", "11 0.63", "12 0.08", "13 0.62", "14 0.14", "15 0.3", "16 0.1", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.49", "23 0.63", "3 -0.65", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.5", "4 -0.57", "5 -0.42", "6 -0.49", "7 -0.46", "8 -0.56", "9 -0.12" } }, { 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 { 32, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "3 3 4 23 anion", "6 16 17 18 19 20 21 rings", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }