PC-Compounds ::= { { id { id cid 14374540 }, 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, 26, 27, 28, 29, 30, 31, 32 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16 }, aid2 { 6, 7, 6, 8, 11, 15, 15, 16, 32, 9, 10, 8, 11, 17, 15, 18, 12, 19, 20, 13, 21, 22, 16, 23, 14, 24, 25, 14, 26, 27, 28, 29, 30, 31 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, 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 11, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 15, bottom 7, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 7, bottom 16, below 23, 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, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, conformers { { x { { 4124, 10, -4 }, { 4843, 10, -4 }, { -2244, 10, -3 }, { -15782, 10, -4 }, { -43242, 10, -4 }, { 1271, 10, -3 }, { -7923, 10, -4 }, { -8492, 10, -4 }, { 22889, 10, -4 }, { 19751, 10, -4 }, { -20056, 10, -4 }, { 32687, 10, -4 }, { 29565, 10, -4 }, { 39618, 10, -4 }, { -1578, 10, -3 }, { -32472, 10, -4 }, { -7204, 10, -4 }, { -14101, 10, -4 }, { 17704, 10, -4 }, { 28419, 10, -4 }, { 25034, 10, -4 }, { 12329, 10, -4 }, { -18094, 10, -4 }, { 27361, 10, -4 }, { 40199, 10, -4 }, { 34897, 10, -4 }, { 24056, 10, -4 }, { 46152, 10, -4 }, { 46039, 10, -4 }, { -35381, 10, -4 }, { -30941, 10, -4 }, { -44477, 10, -4 } }, y { { 7585, 10, -4 }, { -10259, 10, -4 }, { -5231, 10, -4 }, { -26011, 10, -4 }, { 13775, 10, -4 }, { -1809, 10, -4 }, { 7761, 10, -4 }, { -5997, 10, -4 }, { 5746, 10, -4 }, { -10435, 10, -4 }, { 8431, 10, -4 }, { 1386, 10, -3 }, { -2348, 10, -4 }, { 5151, 10, -4 }, { -13858, 10, -4 }, { 1364, 10, -3 }, { 15863, 10, -4 }, { -6545, 10, -4 }, { 12507, 10, -4 }, { -1368, 10, -4 }, { -18698, 10, -4 }, { -1506, 10, -3 }, { 14125, 10, -4 }, { 22038, 10, -4 }, { 18479, 10, -4 }, { -9044, 10, -4 }, { 4811, 10, -4 }, { -2071, 10, -4 }, { 11383, 10, -4 }, { 7291, 10, -4 }, { 23843, 10, -4 }, { 4676, 10, -4 } }, z { { 2894, 10, -4 }, { -12305, 10, -4 }, { 8138, 10, -4 }, { 101, 10, -3 }, { 633, 10, -3 }, { -3775, 10, -4 }, { -4809, 10, -4 }, { -10725, 10, -4 }, { -12401, 10, -4 }, { 6734, 10, -4 }, { 4193, 10, -4 }, { -3946, 10, -4 }, { 15196, 10, -4 }, { 6498, 10, -4 }, { -148, 10, -4 }, { -2883, 10, -4 }, { -12128, 10, -4 }, { -20099, 10, -4 }, { -1931, 10, -3 }, { -1867, 10, -3 }, { 1809, 10, -4 }, { 13357, 10, -4 }, { 13345, 10, -4 }, { 1058, 10, -4 }, { -10452, 10, -4 }, { 22039, 10, -4 }, { 21418, 10, -4 }, { 1449, 10, -4 }, { 12822, 10, -4 }, { -11316, 10, -4 }, { -6519, 10, -4 }, { 9531, 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 "00DB568C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 275405, 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 { 41249, 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 { "10618630 7 11314314944432374273", "11543360 7 14692276336191168069", "122479 349 18273494567845243073", "12251169 10 18187362112633261900", "12382932 28 18409166614689465904", "124424 183 17275102817405800714", "12500047 106 18412256242484881194", "12892183 10 17240770536516181193", "12932764 1 17385998473340193598", "13380535 76 18343301448759391975", "13538477 17 18335138713105280132", "13581323 91 17676490518929582933", "13583140 156 17313106371531234929", "13764800 53 17988649617938691257", "14250199 8 12966838091803165018", "14787075 74 16819681007765886238", "15775835 57 18408323306730717440", "15852999 172 18201721713006637311", "15906896 17 18342731966351098407", "16945 1 18339368555611684999", "17846911 113 18272929393162273953", "18186145 218 18127980706758718093", "19422 9 18261953067772271390", "20281407 28 7997962471161014845", "20361792 2 11025810807291854601", "20525323 117 18339356478232369918", "20653085 51 14548747183332937155", "20715346 28 17489315234268677310", "21501502 16 18188768469561943884", "21524375 3 18130504115845477253", "22445834 79 17968086534649778122", "23402539 116 18340194293967469303", "23402655 69 12967141496582137170", "23493267 7 18342187678014162356", "23559900 14 18200882781687843174", "23622692 88 18041835117372968398", "2748010 2 18058752258885989895", "276578 36 18341052908614835714", "3071541 236 18410854382518911267", "31174 14 13984958366932493420", "369184 2 17676761041602395868", "633830 44 18058171609889377573", "69090 78 18261105258260145673", "7097593 13 18114450185449905194", "7364860 26 18199470957186743398", "77492 1 18040995202279758254" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29993, 10, -2 }, { 628, 10, -2 }, { 173, 10, -2 }, { 117, 10, -2 }, { 18, 10, -2 }, { 68, 10, -2 }, { -4, 10, -2 }, { -28, 10, -1 }, { 185, 10, -2 }, { 105, 10, -2 }, { -3, 10, -2 }, { -53, 10, -2 }, { 6, 10, -2 }, { -53, 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 { 64062, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1681, 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 { 2, 4, 6, 1, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.56", "11 0.28", "15 0.66", "16 0.28", "2 -0.56", "3 -0.43", "32 0.4", "4 -0.57", "5 -0.68", "6 0.56", "7 0.28", "8 0.34" } }, { 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 { 28, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "5 1 2 6 7 8 rings", "5 3 7 8 11 15 rings", "6 6 9 10 12 13 14 rings" } } }, count { heavy-atom 16, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }