PC-Compounds ::= { { id { id cid 123 }, 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 { o, n, n, n, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8 }, aid2 { 9, 8, 10, 9, 17, 18, 10, 19, 20, 10, 21, 22, 7, 8, 11, 12, 9, 13, 14, 15, 16 }, order { double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 { { 34108, 10, -4 }, { -14594, 10, -4 }, { 35602, 10, -4 }, { -34325, 10, -4 }, { -35469, 10, -4 }, { 6796, 10, -4 }, { 14269, 10, -4 }, { -7926, 10, -4 }, { 28867, 10, -4 }, { -27329, 10, -4 }, { 11533, 10, -4 }, { 7637, 10, -4 }, { 9719, 10, -4 }, { 13771, 10, -4 }, { -8739, 10, -4 }, { -1251, 10, -3 }, { 4546, 10, -3 }, { 31052, 10, -4 }, { -29691, 10, -4 }, { -44288, 10, -4 }, { -45379, 10, -4 }, { -31936, 10, -4 } }, y { { -6548, 10, -4 }, { 1478, 10, -4 }, { 12753, 10, -4 }, { 13416, 10, -4 }, { -639, 10, -3 }, { -10318, 10, -4 }, { 1693, 10, -4 }, { -10483, 10, -4 }, { 1919, 10, -4 }, { 2481, 10, -4 }, { -196, 10, -2 }, { -102, 10, -2 }, { 11069, 10, -4 }, { 1475, 10, -4 }, { -10908, 10, -4 }, { -19521, 10, -4 }, { 14194, 10, -4 }, { 19635, 10, -4 }, { 2084, 10, -3 }, { 14384, 10, -4 }, { -4551, 10, -4 }, { -14996, 10, -4 } }, z { { -7159, 10, -4 }, { -2906, 10, -4 }, { 5247, 10, -4 }, { -5219, 10, -4 }, { 6001, 10, -4 }, { -1679, 10, -4 }, { 4116, 10, -4 }, { 2266, 10, -4 }, { 18, 10, -4 }, { -686, 10, -4 }, { 1745, 10, -4 }, { -12621, 10, -4 }, { 72, 10, -3 }, { 15068, 10, -4 }, { 13195, 10, -4 }, { -1926, 10, -4 }, { 3324, 10, -4 }, { 1116, 10, -3 }, { -10346, 10, -4 }, { -3596, 10, -4 }, { 7138, 10, -4 }, { 10028, 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 "0000007B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 195292, 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 { 25428, 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 { "11062470 55 11240000044464368666", "12932764 1 18412539916274143011", "14325111 11 18410009935686557971", "14390081 3 18410008819195352169", "170605 34 18409728456610201866", "177051 138 9151172064814710744", "18186145 218 18131639975744517018", "190213 19 17240198845908316058", "20211469 26 11674867905482464202", "20281407 28 9727636124137320670", "20645477 70 17632587028507577374", "21028194 46 18410016537077665674" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18, 10, 1 }, { 708, 10, -2 }, { 12, 10, -1 }, { 73, 10, -2 }, { 17, 10, -2 }, { 12, 10, -2 }, { 0, 10, 0 }, { 202, 10, -2 }, { 7, 10, -2 }, { 8, 10, -2 }, { 1, 10, -2 }, { -6, 10, -2 }, { 0, 10, 0 }, { 71, 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 { 336671, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1106, 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, 59, 47, 49, 3, 58, 65, 13, 51, 36, 11, 54, 44, 64, 14, 50, 2, 56, 22, 42, 17, 12, 52, 60, 62, 43, 68, 41, 19, 7, 4, 67, 37, 55, 39, 24, 5, 53, 10, 45, 21, 40, 57, 46, 29, 20, 38, 30, 33, 66, 28, 31, 15, 23, 27, 35, 61, 32, 34, 26, 9, 6, 25, 48, 63, 8, 16, 18 } } } } }, 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 -0.57", "10 0.55", "17 0.37", "18 0.37", "19 0.4", "2 -0.7", "20 0.4", "21 0.4", "22 0.4", "3 -0.8", "4 -0.85", "5 -0.85", "7 0.06", "8 0.25", "9 0.57" } }, { 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 { 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 { "5", "1 1 acceptor", "1 3 donor", "1 4 donor", "1 5 donor", "4 2 4 5 10 cation" } } }, count { heavy-atom 10, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }