PC-Compounds ::= { { id { id cid 92124 }, 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 }, element { s, o, o, n, 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, 5, 6, 6, 7, 7, 9, 9, 9, 10, 10, 10 }, aid2 { 7, 9, 8, 23, 8, 6, 16, 17, 6, 7, 11, 12, 8, 13, 14, 15, 10, 18, 19, 20, 21, 22 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 8, bottom 5, below 13, parity counterclockwise, 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 }, conformers { { x { { 18663, 10, -4 }, { -8874, 10, -4 }, { -27647, 10, -4 }, { -27101, 10, -4 }, { -6339, 10, -4 }, { -14399, 10, -4 }, { 706, 10, -3 }, { -17934, 10, -4 }, { 3246, 10, -3 }, { 44111, 10, -4 }, { -12304, 10, -4 }, { -4576, 10, -4 }, { -914, 10, -3 }, { 11717, 10, -4 }, { 5476, 10, -4 }, { -32098, 10, -4 }, { -25228, 10, -4 }, { 29183, 10, -4 }, { 3564, 10, -3 }, { 47816, 10, -4 }, { 41349, 10, -4 }, { 52402, 10, -4 }, { -11148, 10, -4 } }, y { { -55, 10, -2 }, { 17732, 10, -4 }, { 11084, 10, -4 }, { -12413, 10, -4 }, { -13298, 10, -4 }, { -5505, 10, -4 }, { -7056, 10, -4 }, { 8384, 10, -4 }, { 1997, 10, -4 }, { 4576, 10, -4 }, { -14292, 10, -4 }, { -23527, 10, -4 }, { -4683, 10, -4 }, { -13409, 10, -4 }, { 2802, 10, -4 }, { -13707, 10, -4 }, { -21795, 10, -4 }, { 11444, 10, -4 }, { -4712, 10, -4 }, { -4713, 10, -4 }, { 11461, 10, -4 }, { 9117, 10, -4 }, { 26652, 10, -4 } }, z { { -4502, 10, -4 }, { -396, 10, -3 }, { 6869, 10, -4 }, { -754, 10, -3 }, { 5392, 10, -4 }, { -5099, 10, -4 }, { 9397, 10, -4 }, { -86, 10, -4 }, { 4446, 10, -4 }, { -4919, 10, -4 }, { 1457, 10, -3 }, { 1793, 10, -4 }, { -14659, 10, -4 }, { 1701, 10, -3 }, { 13882, 10, -4 }, { 1256, 10, -4 }, { -11067, 10, -4 }, { 89, 10, -2 }, { 12488, 10, -4 }, { -9389, 10, -4 }, { -12978, 10, -4 }, { 611, 10, -4 }, { -571, 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 "000167DC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 83333, 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 { "10149128 111 18040725766254692316", "12162725 195 18335419101877193188", "12932764 1 17774998012151762546", "14390081 3 18410571777939259202", "14577589 140 11455903467656795507", "15310529 11 17989201534253413718", "15775835 57 18335985268355132240", "18342897 96 18336259042233883220", "20300324 65 18341612667866407558", "20653085 51 18269285560103833138", "20711983 171 18411981347714527150", "20828058 34 18260265248482554030", "22485316 2 9799417702740255182", "23402539 116 18339913926322486422", "305870 269 17823694175144009594", "42627469 27 18040436568900455170", "528716 315 18342455967140704542", "6333449 129 18343580746055730134" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19293, 10, -2 }, { 609, 10, -2 }, { 147, 10, -2 }, { 92, 10, -2 }, { 611, 10, -2 }, { 26, 10, -2 }, { 4, 10, -2 }, { 129, 10, -2 }, { -77, 10, -2 }, { -99, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { -12, 10, -2 }, { -4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 341182, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1267, 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, 90, 27, 76, 82, 42, 3, 45, 57, 21, 86, 55, 51, 13, 77, 71, 70, 23, 41, 67, 4, 85, 68, 7, 10, 62, 59, 19, 89, 61, 80, 16, 33, 65, 12, 73, 35, 66, 74, 26, 15, 87, 6, 81, 20, 63, 43, 60, 2, 88, 72, 29, 47, 34, 17, 18, 54, 78, 31, 37, 53, 5, 40, 79, 39, 25, 75, 24, 44, 83, 52, 50, 32, 56, 49, 64, 30, 8, 46, 22, 84, 14, 36, 28, 69, 9, 11, 48, 58, 38 } } } } }, 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", "16 0.36", "17 0.36", "2 -0.65", "23 0.5", "3 -0.57", "4 -0.99", "6 0.33", "7 0.23", "8 0.66", "9 0.23" } }, { 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 10 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 8 anion", "4 1 5 7 9 hydrophobe" } } }, 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 } } }