PC-Compounds ::= { { id { id cid 17968380 }, 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, 37, 38, 39, 40, 41 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 12, 41, 12, 4, 6, 8, 16, 5, 12, 17, 9, 10, 11, 7, 18, 19, 13, 14, 15, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 8, below 16, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 5, bottom 12, below 17, 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, 37, 38, 39, 40, 41 }, conformers { { x { { 9668, 10, -4 }, { 23615, 10, -4 }, { -3209, 10, -4 }, { 1014, 10, -3 }, { 21156, 10, -4 }, { -15123, 10, -4 }, { -29569, 10, -4 }, { -3092, 10, -4 }, { 33799, 10, -4 }, { 15277, 10, -4 }, { 25317, 10, -4 }, { 15364, 10, -4 }, { -29947, 10, -4 }, { -40055, 10, -4 }, { -33339, 10, -4 }, { -4667, 10, -4 }, { 7874, 10, -4 }, { -13135, 10, -4 }, { -15255, 10, -4 }, { -6679, 10, -4 }, { 6843, 10, -4 }, { -9304, 10, -4 }, { 38937, 10, -4 }, { 40977, 10, -4 }, { 31291, 10, -4 }, { 7857, 10, -4 }, { 23157, 10, -4 }, { 10636, 10, -4 }, { 17037, 10, -4 }, { 33105, 10, -4 }, { 29528, 10, -4 }, { -23384, 10, -4 }, { -40079, 10, -4 }, { -26952, 10, -4 }, { -40317, 10, -4 }, { -37763, 10, -4 }, { -50106, 10, -4 }, { -3134, 10, -3 }, { -28173, 10, -4 }, { -44052, 10, -4 }, { 12943, 10, -4 } }, y { { 2346, 10, -3 }, { 18685, 10, -4 }, { -1344, 10, -4 }, { 81, 10, -3 }, { -10259, 10, -4 }, { 3701, 10, -4 }, { -1334, 10, -4 }, { 5038, 10, -4 }, { -8269, 10, -4 }, { -2416, 10, -3 }, { -10797, 10, -4 }, { 15054, 10, -4 }, { -16479, 10, -4 }, { 562, 10, -3 }, { 275, 10, -4 }, { -12037, 10, -4 }, { -49, 10, -4 }, { 1285, 10, -4 }, { 14678, 10, -4 }, { 15383, 10, -4 }, { 5306, 10, -4 }, { -528, 10, -4 }, { 1061, 10, -4 }, { -16423, 10, -4 }, { -7911, 10, -4 }, { -27642, 10, -4 }, { -31791, 10, -4 }, { -24093, 10, -4 }, { -13765, 10, -4 }, { -18399, 10, -4 }, { -1418, 10, -4 }, { -22282, 10, -4 }, { -2047, 10, -3 }, { -18452, 10, -4 }, { 16379, 10, -4 }, { 4311, 10, -4 }, { 1631, 10, -4 }, { 10443, 10, -4 }, { -6905, 10, -4 }, { -1577, 10, -4 }, { 32652, 10, -4 } }, z { { -11048, 10, -4 }, { 6227, 10, -4 }, { 4154, 10, -4 }, { -3849, 10, -4 }, { -1682, 10, -4 }, { -4519, 10, -4 }, { -1525, 10, -4 }, { 18083, 10, -4 }, { -10186, 10, -4 }, { -5148, 10, -4 }, { 13209, 10, -4 }, { -2029, 10, -4 }, { -4662, 10, -4 }, { -10331, 10, -4 }, { 13305, 10, -4 }, { 5624, 10, -4 }, { -14586, 10, -4 }, { -15051, 10, -4 }, { -4074, 10, -4 }, { 17796, 10, -4 }, { 22593, 10, -4 }, { 25125, 10, -4 }, { -7658, 10, -4 }, { -8728, 10, -4 }, { -20844, 10, -4 }, { 209, 10, -3 }, { -5299, 10, -4 }, { -15073, 10, -4 }, { 19713, 10, -4 }, { 14648, 10, -4 }, { 16873, 10, -4 }, { 1897, 10, -4 }, { -337, 10, -3 }, { -15018, 10, -4 }, { -828, 10, -3 }, { -20965, 10, -4 }, { -8564, 10, -4 }, { 16835, 10, -4 }, { 1972, 10, -3 }, { 14775, 10, -4 }, { -10051, 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 "01122CFC00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 533076, 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 { 35723, 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 { "10922523 26 18334010575784318077", "12423570 1 13303882133068666904", "12553582 1 18340494343818099551", "12932764 1 18186523211189276195", "13134695 92 18041265600488372356", "13296908 3 17967532393874487337", "13538477 17 17631754715184350601", "13571099 22 18201154335036957207", "14115302 16 18060136548789565143", "14144814 61 18341614780858623667", "14181834 199 18340200886283143972", "14817 1 11349921611112845224", "14993402 34 18341902865921995446", "16945 1 18271241621148611275", "18186145 218 18409452492224004195", "18522851 268 18336536218444176951", "19422 9 17846505863207735951", "20201158 50 18340485578011491991", "20339313 130 18409456864326800505", "20559304 39 17847064397755253657", "20645477 70 18410287021634051351", "20671657 53 18341337686553324390", "21524375 3 17758399964801942540", "21730867 7 18340484564282801716", "21947302 44 17968096468576772217", "22112679 90 17201667513280387392", "2255824 54 18335989760822209206", "22802520 49 18113902632959624813", "232386 152 17203616960375917449", "23402539 116 16443066084525704294", "23419403 2 15796459750424254402", "23526113 38 17386588880829842282", "23557571 272 18047736123465154568", "23598291 2 18201451267637779045", "2748010 2 18120950643995494122", "3060560 45 18413107260285102798", "3248919 1 17989486329556036679", "58051976 100 18411138031123659439", "58051976 378 18049998097808723527", "6049 1 17749399186828867817", "7364860 26 18272088335459868300", "74978 22 18410855456323882943", "8030462 33 17489305321768949177", "81228 2 17829892027573966632", "81539 233 18189330337484624924", "93112 12 18409444787263639463" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29695, 10, -2 }, { 615, 10, -2 }, { 204, 10, -2 }, { 137, 10, -2 }, { 405, 10, -2 }, { 9, 10, -2 }, { -47, 10, -2 }, { -122, 10, -2 }, { 87, 10, -2 }, { -136, 10, -2 }, { 46, 10, -2 }, { 13, 10, -2 }, { 18, 10, -2 }, { -1, 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 { 564225, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1857, 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 { 6, 33, 14, 12, 44, 49, 48, 39, 29, 22, 46, 47, 11, 23, 18, 50, 38, 52, 31, 13, 16, 26, 5, 41, 43, 35, 20, 2, 27, 36, 42, 28, 4, 45, 21, 24, 37, 51, 15, 17, 10, 32, 19, 25, 1, 40, 7, 34, 30, 8, 3, 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 { "5", "1 -0.65", "12 0.66", "2 -0.57", "4 0.06", "41 0.5" } }, { 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 { 5, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 8 hydrophobe", "3 1 2 12 anion", "4 5 9 10 11 hydrophobe", "4 7 13 14 15 hydrophobe", "5 3 4 5 6 7 hydrophobe" } } }, count { heavy-atom 15, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }