PC-Compounds ::= { { id { id cid 99558 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { s, o, o, n, n, c, c, c, c, c, 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, 8, 9, 9 }, aid2 { 7, 8, 10, 22, 10, 6, 18, 19, 9, 20, 21, 7, 10, 11, 12, 13, 9, 14, 15, 16, 17 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 10, below 11, 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 }, conformers { { x { { 872, 10, -3 }, { -26131, 10, -4 }, { -22067, 10, -4 }, { -26065, 10, -4 }, { 47931, 10, -4 }, { -17212, 10, -4 }, { -2734, 10, -4 }, { 23913, 10, -4 }, { 35719, 10, -4 }, { -22075, 10, -4 }, { -18098, 10, -4 }, { 409, 10, -4 }, { -1817, 10, -4 }, { 25613, 10, -4 }, { 22674, 10, -4 }, { 34122, 10, -4 }, { 37062, 10, -4 }, { -35514, 10, -4 }, { -23088, 10, -4 }, { 49766, 10, -4 }, { 55849, 10, -4 }, { -2906, 10, -3 } }, y { { 3024, 10, -4 }, { 15206, 10, -4 }, { 857, 10, -3 }, { -17513, 10, -4 }, { -186, 10, -4 }, { -692, 10, -3 }, { -10001, 10, -4 }, { -3734, 10, -4 }, { 5371, 10, -4 }, { 6182, 10, -4 }, { -6458, 10, -4 }, { -19502, 10, -4 }, { -10875, 10, -4 }, { -1372, 10, -3 }, { -4699, 10, -4 }, { 15367, 10, -4 }, { 6422, 10, -4 }, { -15944, 10, -4 }, { -26483, 10, -4 }, { -936, 10, -3 }, { 5698, 10, -4 }, { 23619, 10, -4 } }, z { { 6003, 10, -4 }, { 7687, 10, -4 }, { -13621, 10, -4 }, { -572, 10, -4 }, { -3672, 10, -4 }, { 4308, 10, -4 }, { 442, 10, -4 }, { -1056, 10, -4 }, { 2081, 10, -4 }, { -1601, 10, -4 }, { 15231, 10, -4 }, { 4904, 10, -4 }, { -10448, 10, -4 }, { 3119, 10, -4 }, { -119, 10, -2 }, { -2115, 10, -4 }, { 12909, 10, -4 }, { 2919, 10, -4 }, { 3248, 10, -4 }, { 372, 10, -4 }, { -1111, 10, -4 }, { 358, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000184E600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 72229, 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 { 35579, 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 { "12932764 1 17894907421603206968", "14325111 11 18410856564425490818", "15775835 57 17968091988867801736", "18186145 218 18408604747616448776", "190213 19 14490190514453384906", "1986462 14 18410295826353879174", "20645464 45 18412270514455561895", "3248919 1 18271515417003358618", "528716 315 18412829100933141976", "6333449 129 18410572894335311494" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18794, 10, -2 }, { 695, 10, -2 }, { 134, 10, -2 }, { 87, 10, -2 }, { 83, 10, -1 }, { 14, 10, -2 }, { 11, 10, -2 }, { -73, 10, -2 }, { 78, 10, -2 }, { -138, 10, -2 }, { -7, 10, -2 }, { -36, 10, -2 }, { -2, 10, -1 }, { 11, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 333152, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1233, 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 { 1, 26, 45, 43, 9, 4, 30, 31, 23, 24, 13, 16, 62, 39, 6, 59, 21, 10, 22, 41, 19, 28, 36, 2, 54, 42, 34, 37, 51, 7, 12, 38, 14, 25, 56, 33, 61, 18, 46, 52, 49, 60, 44, 17, 29, 27, 32, 47, 5, 40, 11, 35, 48, 50, 53, 3, 58, 8, 57, 20, 15, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.46", "10 0.66", "18 0.36", "19 0.36", "2 -0.65", "20 0.36", "21 0.36", "22 0.5", "3 -0.57", "4 -0.99", "5 -0.99", "6 0.33", "7 0.23", "8 0.23", "9 0.27" } }, { 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 { 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "3 2 3 10 anion" } } }, count { heavy-atom 10, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }