PC-Compounds ::= { { id { id cid 942 }, 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 }, element { n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12 }, aid2 { 3, 6, 8, 10, 12, 4, 7, 13, 5, 14, 15, 6, 16, 17, 18, 19, 9, 10, 20, 21, 22, 11, 23, 24, 12, 25, 26 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 7, below 13, 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 }, conformers { { x { { 17001, 10, -4 }, { -28739, 10, -4 }, { 883, 10, -3 }, { 15191, 10, -4 }, { 27258, 10, -4 }, { 30382, 10, -4 }, { -584, 10, -3 }, { 1725, 10, -3 }, { -9948, 10, -4 }, { -15494, 10, -4 }, { -23489, 10, -4 }, { -32401, 10, -4 }, { 9949, 10, -4 }, { 8532, 10, -4 }, { 18598, 10, -4 }, { 35684, 10, -4 }, { 24567, 10, -4 }, { 35903, 10, -4 }, { 36297, 10, -4 }, { 23343, 10, -4 }, { 21326, 10, -4 }, { 7176, 10, -4 }, { -2781, 10, -4 }, { -12888, 10, -4 }, { -26958, 10, -4 }, { -43069, 10, -4 } }, y { { -6523, 10, -4 }, { -62, 10, -2 }, { -1411, 10, -4 }, { 12141, 10, -4 }, { 13445, 10, -4 }, { -873, 10, -4 }, { -215, 10, -4 }, { -21076, 10, -4 }, { 7582, 10, -4 }, { -685, 10, -3 }, { 85, 10, -2 }, { 148, 10, -3 }, { -7954, 10, -4 }, { 20771, 10, -4 }, { 11893, 10, -4 }, { 18398, 10, -4 }, { 193, 10, -2 }, { -5857, 10, -4 }, { -1371, 10, -4 }, { -24339, 10, -4 }, { -25646, 10, -4 }, { -25053, 10, -4 }, { 13004, 10, -4 }, { -13093, 10, -4 }, { 14521, 10, -4 }, { 1865, 10, -4 } }, z { { 5015, 10, -4 }, { -7331, 10, -4 }, { -6172, 10, -4 }, { -9781, 10, -4 }, { -593, 10, -4 }, { 3264, 10, -4 }, { -2614, 10, -4 }, { 5764, 10, -4 }, { 8107, 10, -4 }, { -9966, 10, -4 }, { 11131, 10, -4 }, { 3175, 10, -4 }, { -14939, 10, -4 }, { -8732, 10, -4 }, { -20209, 10, -4 }, { -5506, 10, -4 }, { 8286, 10, -4 }, { -4805, 10, -4 }, { 12458, 10, -4 }, { 14264, 10, -4 }, { -3323, 10, -4 }, { 7389, 10, -4 }, { 1421, 10, -3 }, { -18453, 10, -4 }, { 19451, 10, -4 }, { 5115, 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 "000003AE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 276745, 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 { 20297, 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 { "10219947 1 17967530194735330268", "10857977 72 16559025013138902233", "12202030 40 16516266032099756971", "12326174 3 17749100067947034066", "124424 183 15936954310812644708", "12932764 1 18410581651826557541", "13380536 127 17775288244260444961", "13538477 17 18130500916084350839", "13764800 53 16630263428196476395", "15279307 12 18413388756415091031", "15775835 57 18272940426764361432", "16945 1 18187087256053286020", "20201158 50 16877659054382578152", "20279233 1 16370722634406799835", "20645464 45 16226045617474918937", "20871998 22 18049157766325660082", "22445834 79 18339924805400547155", "22802520 49 14763531247843241688", "23236772 104 18200595907462318569", "23552423 10 18270965648183457399", "2748010 2 17899960648274587470", "29004967 10 17603305933947016140", "3248919 1 16950288407605169501", "369184 2 18333452040956985057", "7364860 26 17988368061742964190", "77492 1 18343300374801205500", "8030462 33 18343022202791508469" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23699, 10, -2 }, { 502, 10, -2 }, { 148, 10, -2 }, { 107, 10, -2 }, { 107, 10, -2 }, { 45, 10, -2 }, { -3, 10, -2 }, { -39, 10, -2 }, { 49, 10, -2 }, { -1, 10, 0 }, { 15, 10, -2 }, { 31, 10, -2 }, { -5, 10, -2 }, { -81, 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 { 494606, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1351, 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, 14, 4, 10, 5, 12, 3, 7, 9, 15, 2, 11, 6, 13, 8 } } } } }, 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 -0.81", "10 0.16", "11 -0.15", "12 0.16", "2 -0.62", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 0.41", "6 0.27", "7 -0.14", "8 0.27", "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 { 2, 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 { "4", "1 1 cation", "1 2 acceptor", "5 1 3 4 5 6 rings", "6 2 7 9 10 11 12 rings" } } }, count { heavy-atom 12, 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 } } }