PC-Compounds ::= { { id { id cid 3035052 }, 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 { o, o, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12 }, aid2 { 7, 22, 11, 13, 25, 13, 9, 11, 20, 12, 23, 24, 8, 9, 11, 10, 14, 15, 16, 17, 12, 18, 19, 13, 21 }, order { single, single, double, 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 7, above 1, top 8, bottom 9, below 11, parity any, type tetrahedral }, tetrahedral { center 12, above 6, top 10, bottom 13, below 21, 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 }, conformers { { x { { -14663, 10, -4 }, { -30196, 10, -4 }, { 24211, 10, -4 }, { 34562, 10, -4 }, { -33777, 10, -4 }, { 31795, 10, -4 }, { -16124, 10, -4 }, { -2598, 10, -4 }, { -23928, 10, -4 }, { 8331, 10, -4 }, { -27467, 10, -4 }, { 22092, 10, -4 }, { 27763, 10, -4 }, { -3201, 10, -4 }, { 191, 10, -4 }, { -28026, 10, -4 }, { -19213, 10, -4 }, { 9317, 10, -4 }, { 5148, 10, -4 }, { -42462, 10, -4 }, { 21509, 10, -4 }, { -12073, 10, -4 }, { 40973, 10, -4 }, { 32808, 10, -4 }, { 27785, 10, -4 } }, y { { 5961, 10, -4 }, { -18032, 10, -4 }, { -17332, 10, -4 }, { -836, 10, -3 }, { 3046, 10, -4 }, { 16493, 10, -4 }, { 3237, 10, -4 }, { -733, 10, -4 }, { 13485, 10, -4 }, { 9417, 10, -4 }, { -6507, 10, -4 }, { 6263, 10, -4 }, { -6937, 10, -4 }, { -1868, 10, -4 }, { -10554, 10, -4 }, { 21971, 10, -4 }, { 16991, 10, -4 }, { 995, 10, -3 }, { 19393, 10, -4 }, { 265, 10, -3 }, { 6084, 10, -4 }, { -2491, 10, -4 }, { 14245, 10, -4 }, { 16729, 10, -4 }, { -25857, 10, -4 } }, z { { 16916, 10, -4 }, { 2069, 10, -4 }, { -8499, 10, -4 }, { 9587, 10, -4 }, { -7701, 10, -4 }, { -1504, 10, -4 }, { 294, 10, -3 }, { -2849, 10, -4 }, { -5394, 10, -4 }, { 696, 10, -4 }, { -381, 10, -4 }, { -5388, 10, -4 }, { -493, 10, -4 }, { -13746, 10, -4 }, { 1161, 10, -4 }, { 156, 10, -4 }, { -14614, 10, -4 }, { 11621, 10, -4 }, { -2603, 10, -4 }, { -12855, 10, -4 }, { -16326, 10, -4 }, { 20972, 10, -4 }, { -5322, 10, -4 }, { 8635, 10, -4 }, { -5217, 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 "002E4FAC00000022" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 154084, 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 { 50805, 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 18337103566169906327", "12932764 1 18114475486711842412", "13296908 3 18113902671186848201", "14144814 61 18342181067832828892", "14325111 11 18335420187876360029", "18186145 218 17894911797789831133", "20201158 50 18410291367903642718", "20279233 1 18410009918559352022", "20645477 56 18259981570341147237", "20645477 70 18410570678153597919", "20653085 51 18114465557148711989", "21501925 9 18411127035595632370", "22169311 21 18410565201948612108", "3248919 1 18131354076819596668", "369184 2 18410298012407849693", "57812782 119 18411694374668013663", "74978 22 18338524027665777724", "8030462 33 17489594432828389800", "93112 12 18333448724915224157" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23409, 10, -2 }, { 64, 10, -1 }, { 158, 10, -2 }, { 96, 10, -2 }, { 113, 10, -2 }, { 24, 10, -2 }, { -27, 10, -2 }, { 98, 10, -2 }, { 29, 10, -2 }, { 28, 10, -2 }, { 16, 10, -2 }, { -1, 10, -1 }, { -2, 10, -2 }, { 12, 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 { 470021, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1365, 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 { 34, 61, 74, 13, 54, 48, 15, 72, 22, 70, 43, 21, 73, 51, 71, 24, 30, 40, 32, 46, 31, 65, 64, 67, 44, 6, 28, 36, 63, 14, 7, 55, 69, 62, 20, 8, 52, 68, 5, 56, 41, 3, 50, 27, 2, 59, 16, 60, 12, 53, 45, 1, 57, 11, 35, 37, 33, 47, 23, 26, 19, 66, 39, 29, 18, 17, 42, 9, 10, 49, 58, 38, 4, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.66", "11 0.58", "12 0.33", "13 0.66", "2 -0.57", "20 0.37", "22 0.4", "23 0.36", "24 0.36", "25 0.5", "3 -0.65", "4 -0.57", "5 -0.65", "6 -0.99", "7 0.31", "9 0.22" } }, { 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 { 46, 10, -1 } }, { 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "3 3 4 13 anion", "4 5 7 9 11 rings" } } }, count { heavy-atom 13, 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 2 } } }