PC-Compounds ::= { { id { id cid 61499775 }, 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 }, element { s, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 7, 8, 11, 24, 11, 5, 9, 19, 6, 7, 12, 8, 13, 14, 15, 16, 17, 18, 10, 11, 20, 21, 22, 23 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 7, below 12, parity any, type tetrahedral }, tetrahedral { center 9, above 4, top 10, bottom 11, below 20, 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 }, conformers { { x { { -32765, 10, -4 }, { 2604, 10, -3 }, { 21134, 10, -4 }, { 2532, 10, -4 }, { -8851, 10, -4 }, { -18957, 10, -4 }, { -16404, 10, -4 }, { -31063, 10, -4 }, { 14002, 10, -4 }, { 23704, 10, -4 }, { 20627, 10, -4 }, { -5606, 10, -4 }, { -21872, 10, -4 }, { -14875, 10, -4 }, { -17837, 10, -4 }, { -11543, 10, -4 }, { -29364, 10, -4 }, { -40099, 10, -4 }, { -42, 10, -4 }, { 10908, 10, -4 }, { 27276, 10, -4 }, { 32519, 10, -4 }, { 1904, 10, -3 }, { 30348, 10, -4 } }, y { { 4582, 10, -4 }, { -6256, 10, -4 }, { -15628, 10, -4 }, { 4922, 10, -4 }, { 11, 10, -4 }, { -7091, 10, -4 }, { 11481, 10, -4 }, { -9993, 10, -4 }, { 7242, 10, -4 }, { 16828, 10, -4 }, { -6099, 10, -4 }, { -7204, 10, -4 }, { -716, 10, -4 }, { -16354, 10, -4 }, { 19994, 10, -4 }, { 15041, 10, -4 }, { -1879, 10, -3 }, { -116, 10, -2 }, { 13463, 10, -4 }, { 11752, 10, -4 }, { 1285, 10, -3 }, { 18469, 10, -4 }, { 26564, 10, -4 }, { -14838, 10, -4 } }, z { { -9415, 10, -4 }, { -15144, 10, -4 }, { 4966, 10, -4 }, { 8691, 10, -4 }, { 1044, 10, -4 }, { 10009, 10, -4 }, { -5567, 10, -4 }, { 1275, 10, -4 }, { 25, 10, -4 }, { 6794, 10, -4 }, { -2678, 10, -4 }, { -6593, 10, -4 }, { 18469, 10, -4 }, { 14205, 10, -4 }, { 1176, 10, -4 }, { -14693, 10, -4 }, { -501, 10, -3 }, { 7214, 10, -4 }, { 13624, 10, -4 }, { -9479, 10, -4 }, { 16366, 10, -4 }, { 495, 10, -4 }, { 865, 10, -3 }, { -17147, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03AA697F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 78352, 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 { 30504, 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 { "107287 299 18200315566489070152", "12716758 59 17967808323958787153", "12897270 3 18187369843447651295", "12932741 1 18408604772874640509", "12932764 1 18335426768029975563", "15219456 202 18409441522650865257", "15310529 11 18131345345441409669", "17357990 137 15502650451687761253", "18186145 218 18410006603345947781", "19973954 147 18408319982194136053", "20201158 50 18410288099264569539", "20279233 1 18334287699769091259", "20645464 45 18188478177217997249", "20645477 70 18131345315455695431", "20653085 51 18342736265882217841", "20671657 53 18272377412802869622", "20711985 344 17625555492565133312", "22802520 49 18261952951549711029", "23552423 10 17313381189002422139", "3248919 1 17632576054596720411", "5084963 1 17458340784706987309", "8030462 33 18187650175973565239" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2135, 10, -1 }, { 533, 10, -2 }, { 146, 10, -2 }, { 111, 10, -2 }, { 138, 10, -2 }, { 5, 10, -2 }, { 19, 10, -2 }, { -3, 10, -1 }, { 96, 10, -2 }, { -54, 10, -2 }, { -15, 10, -2 }, { -21, 10, -2 }, { -4, 10, -2 }, { 86, 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 { 404703, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1342, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 49, 5, 42, 16, 46, 45, 47, 36, 26, 48, 37, 32, 44, 23, 19, 40, 27, 35, 18, 43, 6, 38, 7, 30, 51, 41, 17, 39, 50, 25, 11, 28, 21, 24, 12, 13, 20, 14, 31, 3, 34, 15, 2, 8, 9, 10, 33, 29, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.46", "11 0.66", "19 0.36", "2 -0.65", "24 0.5", "3 -0.57", "4 -0.9", "5 0.27", "7 0.23", "8 0.23", "9 0.33" } }, { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 11 anion", "5 1 5 6 7 8 rings" } } }, count { heavy-atom 11, 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 } } }