PC-Compounds ::= { { id { id cid 902491 }, 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 }, element { cl, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 5, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17 }, aid2 { 13, 4, 6, 4, 8, 6, 8, 9, 7, 11, 12, 10, 13, 18, 14, 19, 15, 20, 16, 21, 14, 22, 17, 23, 17, 24, 25 }, order { single, single, double, double, single, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { 23241, 10, -4 }, { -3566, 10, -4 }, { 1944, 10, -3 }, { 7617, 10, -4 }, { 8923, 10, -4 }, { -2951, 10, -4 }, { -15988, 10, -4 }, { 20369, 10, -4 }, { 97, 10, -2 }, { 32724, 10, -4 }, { -22265, 10, -4 }, { -2227, 10, -3 }, { 22133, 10, -4 }, { 33674, 10, -4 }, { -3483, 10, -3 }, { -34835, 10, -4 }, { -41115, 10, -4 }, { 722, 10, -4 }, { 41886, 10, -4 }, { -175, 10, -2 }, { -17509, 10, -4 }, { 43508, 10, -4 }, { -3972, 10, -3 }, { -39731, 10, -4 }, { -50898, 10, -4 } }, y { { 35613, 10, -4 }, { -22278, 10, -4 }, { -23099, 10, -4 }, { -29032, 10, -4 }, { -1837, 10, -4 }, { -8832, 10, -4 }, { -2544, 10, -4 }, { -9703, 10, -4 }, { 12212, 10, -4 }, { -3254, 10, -4 }, { 489, 10, -4 }, { 474, 10, -4 }, { 18452, 10, -4 }, { 10696, 10, -4 }, { 6546, 10, -4 }, { 653, 10, -3 }, { 9565, 10, -4 }, { 18347, 10, -4 }, { -9125, 10, -4 }, { -1801, 10, -4 }, { -1829, 10, -4 }, { 15327, 10, -4 }, { 8911, 10, -4 }, { 8883, 10, -4 }, { 14282, 10, -4 } }, z { { -8, 10, -4 }, { -8, 10, -4 }, { -2, 10, -4 }, { -4, 10, -4 }, { -1, 10, -4 }, { -4, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 4, 10, -4 }, { 2, 10, -4 }, { -12079, 10, -4 }, { 12081, 10, -4 }, { 9, 10, -4 }, { 7, 10, -4 }, { -12079, 10, -4 }, { 12081, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { 1, 10, -4 }, { -21583, 10, -4 }, { 21584, 10, -4 }, { 6, 10, -4 }, { -21483, 10, -4 }, { 21486, 10, -4 }, { 2, 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 "000DC55B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 568324, 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 { 20329, 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 { "104564 63 17908712726319055932", "10608611 8 18260546684868057477", "10967382 1 18410856525570260004", "10980938 120 18410855425773717670", "11471102 20 18410009897084489508", "11640471 11 17632027342576118769", "11725454 13 16953336258359049349", "12236239 1 17703786977673938829", "12654215 9 18261387793967178068", "13134695 92 18191578658079135038", "13140716 1 18265050404728028304", "13583140 156 17169247420734688936", "14790565 3 18337969934552963348", "15219456 202 18113903710975135211", "15309172 13 18408324410310212281", "15342168 16 18263934400489671717", "15775835 57 18273495671831179773", "16945 1 18410855425974333638", "1741750 31 18052820535752178952", "1813 80 17554903069924342038", "18186145 218 18342744026291775876", "18219364 16 18335424598929144321", "19049666 15 17606396549700869693", "20510252 161 17692251158993614346", "20645476 183 17989197136749916623", "21041028 32 17905612103222597160", "21524375 3 18263360446439309930", "21639500 275 18410565176410930061", "22094290 62 18410855503463236008", "2255824 54 18341613698299992398", "22854114 111 18411421695969084337", "22892500 29 18335695005748753221", "2334 1 18050286174239682740", "23558518 356 17829326135926487826", "23598291 2 17844806988851507983", "238 59 17902468745613429477", "25 1 18409167701374272430", "2748010 2 18193847161252684326", "3060560 45 18341328916399086638", "350125 39 18121226638551548786", "474 4 18413106186342785809", "6333272 397 18339363066886151795", "633830 44 18130240314522345069", "7364860 26 18339924805463779094", "74978 22 18340488988341787692", "77492 1 17703784765697326535", "81228 2 17398672788344110858", "8272917 22 18269561542160010135", "84936 182 18130498729767149657", "9981440 41 16982341559783724984" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33678, 10, -2 }, { 647, 10, -2 }, { 289, 10, -2 }, { 96, 10, -2 }, { 334, 10, -2 }, { 25, 10, -2 }, { 0, 10, 0 }, { 328, 10, -2 }, { 0, 10, 0 }, { -294, 10, -2 }, { 0, 10, 0 }, { 101, 10, -2 }, { 16, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 745053, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 182, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.18", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.15", "19 0.15", "2 -0.31", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.31", "6 0.31", "8 0.31", "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 { 1, 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 2 acceptor", "6 2 3 4 5 6 8 rings", "6 5 8 9 10 13 14 rings", "6 7 11 12 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }