PC-Compounds ::= { { id { id cid 20329954 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12 }, aid2 { 11, 27, 13, 28, 4, 22, 23, 5, 6, 14, 7, 15, 16, 8, 17, 18, 9, 10, 19, 20, 21, 11, 24, 12, 25, 13, 13, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 6, below 14, 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 }, conformers { { x { { -24917, 10, -4 }, { -38437, 10, -4 }, { 38669, 10, -4 }, { 25421, 10, -4 }, { 14699, 10, -4 }, { 24719, 10, -4 }, { 53, 10, -3 }, { 35213, 10, -4 }, { -5777, 10, -4 }, { -6256, 10, -4 }, { -18868, 10, -4 }, { -19345, 10, -4 }, { -25652, 10, -4 }, { 23947, 10, -4 }, { 16244, 10, -4 }, { 15859, 10, -4 }, { 14967, 10, -4 }, { 25763, 10, -4 }, { 45328, 10, -4 }, { 33404, 10, -4 }, { 34819, 10, -4 }, { 45759, 10, -4 }, { 38993, 10, -4 }, { -514, 10, -4 }, { -1439, 10, -4 }, { -24512, 10, -4 }, { -18719, 10, -4 }, { -41508, 10, -4 } }, y { { 19307, 10, -4 }, { 67, 10, -3 }, { -8101, 10, -4 }, { -4351, 10, -4 }, { -9466, 10, -4 }, { 10916, 10, -4 }, { -6728, 10, -4 }, { 16249, 10, -4 }, { 5146, 10, -4 }, { -16078, 10, -4 }, { 767, 10, -3 }, { -13554, 10, -4 }, { -168, 10, -3 }, { -923, 10, -3 }, { -5017, 10, -4 }, { -20294, 10, -4 }, { 13703, 10, -4 }, { 16075, 10, -4 }, { 15378, 10, -4 }, { 26866, 10, -4 }, { 10928, 10, -4 }, { -617, 10, -3 }, { -18166, 10, -4 }, { 12412, 10, -4 }, { -25354, 10, -4 }, { -20921, 10, -4 }, { 24545, 10, -4 }, { -6877, 10, -4 } }, z { { 7854, 10, -4 }, { -7719, 10, -4 }, { 4227, 10, -4 }, { -84, 10, -3 }, { 9003, 10, -4 }, { -278, 10, -3 }, { 4555, 10, -4 }, { -12469, 10, -4 }, { 8272, 10, -4 }, { -3263, 10, -4 }, { 4171, 10, -4 }, { -7364, 10, -4 }, { -3647, 10, -4 }, { -1056, 10, -3 }, { 18933, 10, -4 }, { 1048, 10, -3 }, { -6904, 10, -4 }, { 6845, 10, -4 }, { -8392, 10, -4 }, { -14445, 10, -4 }, { -22027, 10, -4 }, { -2831, 10, -4 }, { 5817, 10, -4 }, { 14415, 10, -4 }, { -6239, 10, -4 }, { -13458, 10, -4 }, { 13215, 10, -4 }, { -13029, 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 "013635E200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 202049, 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 { 3045, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11206711 2 17988350504043154485", "12162725 195 18410575080658229542", "12491281 212 18337402598893730296", "12932764 1 17988087802215397170", "14250199 8 18333454261455174772", "14897335 6 18335138752123976136", "15342168 16 17169000043619210716", "15775835 57 18260270784553142972", "16945 1 18131625707995242947", "18186145 218 18113617885059501126", "20279233 1 16057160614331953374", "20361792 2 13182753528208814560", "20449540 30 17970356021006724397", "20645476 183 18335127683666784967", "20653085 51 18338250270766358138", "20711983 171 18273221867333782924", "20711985 344 15193909764641976522", "23402539 116 17988627576145416173", "23552423 10 18198623220610135039", "23557571 272 17415551284141945578", "23559900 14 17489300821165891386", "2748010 2 17698417147615220267", "474 4 17894912988018160884", "63268167 104 18187082892619928772", "8030462 33 18340771541397305792", "9939556 21 18410855456271284750", "9981440 41 17686615050222671184" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25081, 10, -2 }, { 618, 10, -2 }, { 172, 10, -2 }, { 103, 10, -2 }, { 234, 10, -2 }, { 31, 10, -2 }, { -5, 10, -2 }, { 163, 10, -2 }, { -154, 10, -2 }, { 16, 10, -2 }, { -6, 10, -2 }, { 8, 10, -2 }, { 13, 10, -2 }, { -123, 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 { 509236, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 147, 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, 11, 8, 14, 18, 17, 16, 3, 15, 5, 10, 13, 7, 19, 4, 2, 12, 6, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.53", "10 -0.15", "11 0.08", "12 -0.15", "13 0.08", "2 -0.53", "22 0.36", "23 0.36", "24 0.15", "25 0.15", "26 0.15", "27 0.45", "28 0.45", "3 -0.99", "4 0.27", "5 0.14", "7 -0.14", "9 -0.15" } }, { 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 { 3, 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 { "6", "1 1 donor", "1 2 donor", "1 3 cation", "1 3 donor", "1 8 hydrophobe", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 13, 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 18 } } }