PC-Compounds ::= { { id { id cid 17756836 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 13, 14, 14, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 10, 12, 13, 19, 15, 19, 16, 22, 12, 7, 8, 9, 23, 10, 11, 12, 24, 25, 16, 17, 14, 13, 26, 15, 15, 27, 18, 20, 28, 21, 29, 30, 31, 21, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 23, 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 }, conformers { { x { { -8916, 10, -4 }, { -33116, 10, -4 }, { -45776, 10, -4 }, { 26708, 10, -4 }, { 9026, 10, -4 }, { 7216, 10, -4 }, { -7004, 10, -4 }, { 8979, 10, -4 }, { 17646, 10, -4 }, { -14559, 10, -4 }, { -12854, 10, -4 }, { 3471, 10, -4 }, { -25924, 10, -4 }, { -27751, 10, -4 }, { -33162, 10, -4 }, { 26853, 10, -4 }, { 17938, 10, -4 }, { 36352, 10, -4 }, { -45685, 10, -4 }, { 27437, 10, -4 }, { 36644, 10, -4 }, { 36479, 10, -4 }, { 8539, 10, -4 }, { 3724, 10, -4 }, { 19581, 10, -4 }, { -7317, 10, -4 }, { -33452, 10, -4 }, { 1086, 10, -3 }, { 43808, 10, -4 }, { -53589, 10, -4 }, { -47836, 10, -4 }, { 27642, 10, -4 }, { 44029, 10, -4 }, { 34902, 10, -4 }, { 35134, 10, -4 }, { 46652, 10, -4 } }, y { { 25443, 10, -4 }, { -23912, 10, -4 }, { -4925, 10, -4 }, { -16987, 10, -4 }, { 3919, 10, -3 }, { 3672, 10, -4 }, { 1581, 10, -4 }, { 18042, 10, -4 }, { -298, 10, -4 }, { 12528, 10, -4 }, { -11164, 10, -4 }, { 28443, 10, -4 }, { -12361, 10, -4 }, { 11153, 10, -4 }, { -1516, 10, -4 }, { -10425, 10, -4 }, { 6316, 10, -4 }, { -13938, 10, -4 }, { -19119, 10, -4 }, { 2801, 10, -4 }, { -7326, 10, -4 }, { -272, 10, -2 }, { -2572, 10, -4 }, { 19438, 10, -4 }, { 20205, 10, -4 }, { -19842, 10, -4 }, { 19641, 10, -4 }, { 14122, 10, -4 }, { -21693, 10, -4 }, { -21439, 10, -4 }, { -24378, 10, -4 }, { 7921, 10, -4 }, { -10061, 10, -4 }, { -31339, 10, -4 }, { -35444, 10, -4 }, { -23145, 10, -4 } }, z { { 51, 10, -4 }, { -789, 10, -4 }, { 6958, 10, -4 }, { -14231, 10, -4 }, { -3452, 10, -4 }, { -9942, 10, -4 }, { -5414, 10, -4 }, { -14908, 10, -4 }, { 396, 10, -4 }, { -831, 10, -4 }, { -5585, 10, -4 }, { -5485, 10, -4 }, { -1271, 10, -4 }, { 3541, 10, -4 }, { 3151, 10, -4 }, { -229, 10, -3 }, { 12675, 10, -4 }, { 7301, 10, -4 }, { 4412, 10, -4 }, { 22266, 10, -4 }, { 1958, 10, -3 }, { -16129, 10, -4 }, { -18881, 10, -4 }, { -24448, 10, -4 }, { -167, 10, -2 }, { -9015, 10, -4 }, { 7136, 10, -4 }, { 15219, 10, -4 }, { 5928, 10, -4 }, { -2819, 10, -4 }, { 13785, 10, -4 }, { 31843, 10, -4 }, { 2706, 10, -3 }, { -26143, 10, -4 }, { -9043, 10, -4 }, { -15942, 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 "010EF2A400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 760302, 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 { 40783, 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 { "10165383 225 16900197664611628028", "10369192 42 17774708875712999472", "12363563 72 18187074061908660147", "12403259 327 16415481592500456595", "12553582 1 18333454218331714091", "12633257 1 17632281380932386371", "12644460 14 18120109509274061785", "12714826 92 17604142628173295111", "12788726 201 18043263352833713048", "12892183 10 17561360686291745411", "13083527 12 17975109231185314813", "13140716 1 18337103467232898616", "13533116 47 17898009273282203115", "13583140 156 16271342210894720051", "14022347 108 18261121729022272323", "14178342 30 18118392948110743762", "14787075 74 17676762176091311096", "15342816 4 18113334202480312426", "15422964 175 18412540990042302006", "15475509 35 17169001126620921763", "16752209 62 17752196193737986773", "16945 1 18048314444895823892", "17349148 13 18201431524189960639", "17492 89 18267594683462766639", "17804303 29 18128545872530142287", "1813 80 18260267447136615911", "18222031 100 18411699898360310655", "19049666 15 17698150752178813606", "19784866 135 18048602525590517786", "200 152 15719670949066866522", "20291156 8 18186796972135581251", "20361792 2 17385716980735240228", "20559304 39 18267309909549583517", "20600515 1 18117261584926840676", "20645477 70 18118120510125083839", "21033648 29 17774992458642744987", "21421861 104 18263933313836247409", "21524375 3 11240002252072284252", "21731516 1 17967246485927180792", "21756936 100 15479546620818577458", "22112679 90 17315361328129857348", "2255824 54 17677618746487069669", "23366157 5 17897167038231432509", "23419403 2 17609454488843038412", "23557571 272 18337666396243973532", "23559900 14 18342465867267090855", "2748010 2 18270389495310385021", "394222 165 17540813223382435601", "5902787 121 18187921815559648643", "6049 1 17986385595238879558", "621550 5 17844825693708271558", "6442390 28 17330839023975197200", "7364860 26 18194690486286424172", "7970288 3 18186518795742305611", "81228 2 18194391195869882588", "90316 7 18263076622178986905", "9841814 1 18114462361275851387" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4234, 10, -1 }, { 75, 10, -1 }, { 322, 10, -2 }, { 157, 10, -2 }, { 374, 10, -2 }, { 214, 10, -2 }, { -36, 10, -2 }, { -659, 10, -2 }, { -225, 10, -2 }, { -17, 10, -2 }, { 118, 10, -2 }, { -209, 10, -2 }, { -27, 10, -2 }, { 85, 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 { 946221, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2232, 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 "2012.02.08" }, value ivec { 1, 11, 5, 9, 10, 6, 12, 14, 13, 2, 17, 7, 8, 18, 15, 16, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.23", "10 0.08", "11 -0.15", "12 0.66", "13 0.08", "14 -0.15", "15 0.08", "16 0.08", "17 -0.15", "18 -0.15", "19 0.56", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "32 0.15", "33 0.15", "4 -0.36", "5 -0.57", "6 0.29", "7 -0.14", "8 0.06", "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 { 32, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 2 3 13 15 19 rings", "6 1 6 7 8 10 12 rings", "6 7 10 11 13 14 15 rings", "6 9 16 17 18 20 21 rings" } } }, count { heavy-atom 22, 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 1 } } }