PC-Compound ::= { id { id cid 57812776 }, 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 { s, s, o, o, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 14, 14, 14 }, aid2 { 8, 10, 11, 14, 12, 21, 13, 25, 12, 13, 8, 9, 16, 11, 12, 10, 13, 15, 17, 18, 19, 20, 22, 23, 24 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 7, bottom 11, below 12, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 10, bottom 13, below 15, 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 }, conformers { { x { { 117, 10, -4 }, { 23323, 10, -4 }, { 24409, 10, -4 }, { -38438, 10, -4 }, { 11351, 10, -4 }, { -27755, 10, -4 }, { -4239, 10, -4 }, { 6941, 10, -4 }, { -15427, 10, -4 }, { -16917, 10, -4 }, { 16392, 10, -4 }, { 14183, 10, -4 }, { -27561, 10, -4 }, { 33621, 10, -4 }, { -13634, 10, -4 }, { -1623, 10, -4 }, { -21789, 10, -4 }, { -2252, 10, -3 }, { 11137, 10, -4 }, { 24727, 10, -4 }, { 29299, 10, -4 }, { 3878, 10, -3 }, { 27448, 10, -4 }, { 41121, 10, -4 }, { -46529, 10, -4 } }, y { { 14056, 10, -4 }, { -16263, 10, -4 }, { 19538, 10, -4 }, { -7906, 10, -4 }, { 15192, 10, -4 }, { -6259, 10, -4 }, { -1579, 10, -4 }, { 4113, 10, -4 }, { -3443, 10, -4 }, { 9304, 10, -4 }, { -6606, 10, -4 }, { 1338, 10, -3 }, { -5973, 10, -4 }, { -27554, 10, -4 }, { -1221, 10, -3 }, { -10419, 10, -4 }, { 17352, 10, -4 }, { 7609, 10, -4 }, { -1348, 10, -3 }, { -2185, 10, -4 }, { 25651, 10, -4 }, { -3441, 10, -3 }, { -33429, 10, -4 }, { -21972, 10, -4 }, { -9571, 10, -4 } }, z { { 1655, 10, -3 }, { -5343, 10, -4 }, { 11, 10, -3 }, { 4177, 10, -4 }, { -18062, 10, -4 }, { -15892, 10, -4 }, { -4608, 10, -4 }, { 2946, 10, -4 }, { 465, 10, -3 }, { 1283, 10, -3 }, { 8309, 10, -4 }, { -6313, 10, -4 }, { -3676, 10, -4 }, { 4322, 10, -4 }, { 11005, 10, -4 }, { -8949, 10, -4 }, { 7218, 10, -4 }, { 22072, 10, -4 }, { 15044, 10, -4 }, { 13892, 10, -4 }, { -5801, 10, -4 }, { -2453, 10, -4 }, { 11168, 10, -4 }, { 9984, 10, -4 }, { -1113, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0372272800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 279293, 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 { 50857, 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 { "11769659 78 18271240513210722258", "12326174 3 17968086556087541952", "12423570 1 13491327218689910336", "12932764 1 17845934155995190249", "13024252 1 15289618867342201320", "14128692 85 18341901744692658458", "14181834 199 18410007758560164934", "14817 1 16090870421126966600", "15375462 189 17988645267511620075", "15852999 172 18043804510154489584", "16945 1 18338520862348811680", "18186145 218 17676481740443574347", "20361792 2 18116439141681150506", "20559304 39 18131636702916127667", "20645477 70 18334564777021693783", "20671657 53 18187927222923727522", "20711985 344 17536583015940265416", "21524375 3 16811805137030362148", "22112679 90 17917168103622177056", "228727 97 17843705453909409872", "230 275 13912587395101246153", "232386 152 17775005661076845583", "23419403 2 17623521503380451232", "23552423 10 18341902874105572555", "23557571 272 17241040033045010775", "23598291 2 18124904307182986545", "4175511 335 18196639903243356501", "68419 9 17771097966797800240", "6992083 37 17837790936240072344", "7364860 26 18341614849599037120", "8030462 33 18270697457535182009" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 26735, 10, -2 }, { 502, 10, -2 }, { 226, 10, -2 }, { 145, 10, -2 }, { 112, 10, -2 }, { 4, 10, -2 }, { 27, 10, -2 }, { -397, 10, -2 }, { -12, 10, -2 }, { -192, 10, -2 }, { -7, 10, -2 }, { 15, 10, -2 }, { 48, 10, -2 }, { -107, 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 { 514931, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1654, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 43, 68, 62, 53, 23, 21, 64, 58, 16, 54, 20, 27, 59, 39, 10, 67, 45, 2, 44, 34, 41, 11, 61, 57, 50, 48, 18, 22, 40, 35, 6, 42, 36, 47, 33, 66, 28, 32, 37, 55, 26, 52, 46, 31, 30, 60, 13, 12, 29, 63, 17, 49, 8, 7, 15, 19, 14, 65, 4, 51, 38, 25, 5, 24, 3, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "17", "1 -0.46", "10 0.23", "11 0.23", "12 0.66", "13 0.66", "14 0.23", "16 0.36", "2 -0.46", "21 0.5", "25 0.5", "3 -0.65", "4 -0.65", "5 -0.57", "6 -0.57", "7 -0.9", "8 0.56", "9 0.33" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 14 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "3 3 5 12 anion", "3 4 6 13 anion", "5 1 7 8 9 10 rings" } } }, count { heavy-atom 14, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }