PC-Compounds ::= { { id { id cid 37542 }, 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 }, element { o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, 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, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16 }, aid2 { 12, 13, 11, 24, 10, 25, 14, 27, 17, 7, 13, 15, 16, 15, 16, 17, 28, 29, 11, 12, 19, 13, 18, 14, 20, 21, 22, 23, 26, 17 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 12, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 13, bottom 10, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 10, bottom 14, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 6, bottom 11, below 21, parity clockwise, 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 }, conformers { { x { { 13923, 10, -4 }, { 1888, 10, -3 }, { 38653, 10, -4 }, { 18679, 10, -4 }, { -34406, 10, -4 }, { -4685, 10, -4 }, { -11659, 10, -4 }, { -2535, 10, -3 }, { -48037, 10, -4 }, { 30429, 10, -4 }, { 17292, 10, -4 }, { 25982, 10, -4 }, { 9865, 10, -4 }, { 22793, 10, -4 }, { -12891, 10, -4 }, { -24105, 10, -4 }, { -35364, 10, -4 }, { 12085, 10, -4 }, { 36063, 10, -4 }, { 33275, 10, -4 }, { 12555, 10, -4 }, { 14649, 10, -4 }, { 31592, 10, -4 }, { 23976, 10, -4 }, { 46769, 10, -4 }, { -9386, 10, -4 }, { 10881, 10, -4 }, { -4939, 10, -3 }, { -56339, 10, -4 } }, y { { -5531, 10, -4 }, { 23434, 10, -4 }, { 10931, 10, -4 }, { -32215, 10, -4 }, { -1854, 10, -3 }, { 7913, 10, -4 }, { -3029, 10, -4 }, { 15008, 10, -4 }, { -596, 10, -4 }, { 2641, 10, -4 }, { 969, 10, -3 }, { -9473, 10, -4 }, { 7451, 10, -4 }, { -21586, 10, -4 }, { 18588, 10, -4 }, { 1792, 10, -4 }, { -6477, 10, -4 }, { 4929, 10, -4 }, { 262, 10, -4 }, { -1222, 10, -3 }, { 14858, 10, -4 }, { -19584, 10, -4 }, { -24844, 10, -4 }, { 27451, 10, -4 }, { 594, 10, -3 }, { 28423, 10, -4 }, { -29182, 10, -4 }, { 9174, 10, -4 }, { -5992, 10, -4 } }, z { { -10023, 10, -4 }, { 10678, 10, -4 }, { -3151, 10, -4 }, { -2838, 10, -4 }, { 5635, 10, -4 }, { -4022, 10, -4 }, { -614, 10, -4 }, { -3852, 10, -4 }, { 2197, 10, -4 }, { 5061, 10, -4 }, { 7805, 10, -4 }, { -3074, 10, -4 }, { -5279, 10, -4 }, { 5578, 10, -4 }, { -5931, 10, -4 }, { -652, 10, -4 }, { 2482, 10, -4 }, { 16194, 10, -4 }, { 14128, 10, -4 }, { -10779, 10, -4 }, { -12913, 10, -4 }, { 12612, 10, -4 }, { 11201, 10, -4 }, { 3436, 10, -4 }, { -5101, 10, -4 }, { -8722, 10, -4 }, { -7795, 10, -4 }, { -201, 10, -4 }, { 4412, 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 "000092A600000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 327102, 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 { 68738, 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 { "10366900 7 18341048613932473801", "10616163 171 18335707203577530555", "10618630 7 18260550021909764975", "11067466 332 18408892858043279796", "12251169 10 18131068264057889829", "12500047 106 18261946341616414597", "12506688 2 18339645525289294274", "12932764 1 17917418835143900437", "13296908 3 18336826390254810637", "13533116 47 18271526412694720947", "14252887 29 18260838119863124979", "14350558 41 18260553307327605423", "15375358 24 18187642544090999907", "15375462 189 18272928319319937182", "15375462 6 18409727352613598861", "16945 1 18270381880665886116", "17804303 29 18194125122772125687", "17834074 16 18409730638495610779", "19049666 15 18267013960364442537", "19107657 46 18335703887968227535", "20281407 28 18335708247401834761", "20442098 301 18342451552067642823", "20645477 70 18342170030009712159", "21501502 16 18338517417616228552", "21730867 7 18342459261433290034", "23184049 29 18191861215366453098", "23557571 272 17385435497158448789", "23559900 14 18334852779826065316", "2871803 45 18334294257889064983", "31174 14 18343860026388814865", "33824 294 18410853295486113987", "474229 33 18335983181443943002", "5902787 121 17973715879686806194", "7364860 26 18412824651442228710", "81228 2 17968099681777240813", "9709674 26 18335140856341868843" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30058, 10, -2 }, { 702, 10, -2 }, { 249, 10, -2 }, { 85, 10, -2 }, { 546, 10, -2 }, { 127, 10, -2 }, { 4, 10, -2 }, { 137, 10, -2 }, { 82, 10, -2 }, { -133, 10, -2 }, { 17, 10, -2 }, { -29, 10, -2 }, { -14, 10, -2 }, { 69, 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 { 633235, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1695, 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 { 8, 37, 28, 32, 15, 52, 24, 53, 47, 27, 11, 23, 38, 58, 31, 16, 51, 13, 5, 25, 7, 54, 48, 20, 33, 60, 1, 39, 21, 55, 6, 26, 12, 34, 40, 59, 4, 19, 56, 3, 49, 14, 35, 18, 46, 43, 9, 50, 22, 57, 2, 45, 17, 30, 10, 44, 41, 36, 42, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.54", "14 0.28", "15 0.04", "16 0.43", "17 0.72", "2 -0.68", "24 0.4", "25 0.4", "26 0.15", "27 0.4", "28 0.37", "29 0.37", "3 -0.68", "4 -0.68", "5 -0.57", "6 0.31", "7 -0.71", "8 -0.57", "9 -0.8" } }, { 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 { 4, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 9 donor", "3 6 8 15 cation", "3 7 8 16 cation", "5 1 10 11 12 13 rings", "5 6 7 8 15 16 rings" } } }, count { heavy-atom 17, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }