PC-Compounds ::= { { id { id cid 53001 }, 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 }, element { o, o, o, n, n, c, c, c, c, c, c, c, 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, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16 }, aid2 { 7, 8, 17, 29, 17, 6, 9, 10, 10, 16, 7, 18, 19, 20, 21, 11, 12, 16, 22, 23, 14, 24, 15, 25, 14, 15, 17, 26, 27, 28 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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, 23, 24, 25, 26, 27, 28, 29 }, conformers { { x { { 8722, 10, -4 }, { -46632, 10, -4 }, { -5088, 10, -3 }, { 34369, 10, -4 }, { 40392, 10, -4 }, { 308, 10, -2 }, { 15853, 10, -4 }, { -3871, 10, -4 }, { 34901, 10, -4 }, { 37697, 10, -4 }, { -11632, 10, -4 }, { -9026, 10, -4 }, { -297, 10, -2 }, { -24546, 10, -4 }, { -21939, 10, -4 }, { 38662, 10, -4 }, { -43169, 10, -4 }, { 34178, 10, -4 }, { 36519, 10, -4 }, { 13784, 10, -4 }, { 12949, 10, -4 }, { 32667, 10, -4 }, { 38008, 10, -4 }, { -8111, 10, -4 }, { -3017, 10, -4 }, { -30458, 10, -4 }, { -25557, 10, -4 }, { 4021, 10, -3 }, { -55727, 10, -4 } }, y { { -11528, 10, -4 }, { 16891, 10, -4 }, { -337, 10, -4 }, { -2211, 10, -4 }, { 16494, 10, -4 }, { -16282, 10, -4 }, { -18734, 10, -4 }, { -7403, 10, -4 }, { 7039, 10, -4 }, { 3748, 10, -4 }, { -14791, 10, -4 }, { 4202, 10, -4 }, { 1033, 10, -4 }, { -10573, 10, -4 }, { 8421, 10, -4 }, { 18611, 10, -4 }, { 5421, 10, -4 }, { -19183, 10, -4 }, { -22029, 10, -4 }, { -29433, 10, -4 }, { -15551, 10, -4 }, { 4825, 10, -4 }, { -1512, 10, -4 }, { -24032, 10, -4 }, { 9993, 10, -4 }, { -16503, 10, -4 }, { 17513, 10, -4 }, { 28359, 10, -4 }, { 19769, 10, -4 } }, z { { -9094, 10, -4 }, { -2836, 10, -4 }, { 11368, 10, -4 }, { 1061, 10, -4 }, { 11023, 10, -4 }, { -616, 10, -4 }, { 947, 10, -4 }, { -5995, 10, -4 }, { -8831, 10, -4 }, { 12779, 10, -4 }, { 2936, 10, -4 }, { -11765, 10, -4 }, { 328, 10, -4 }, { 6098, 10, -4 }, { -8603, 10, -4 }, { -2426, 10, -4 }, { 3624, 10, -4 }, { -10634, 10, -4 }, { 675, 10, -3 }, { -216, 10, -4 }, { 11047, 10, -4 }, { -19174, 10, -4 }, { 22223, 10, -4 }, { 7423, 10, -4 }, { -18725, 10, -4 }, { 13029, 10, -4 }, { -13322, 10, -4 }, { -6817, 10, -4 }, { -542, 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 "0000CF0900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 410527, 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 { 35578, 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 { "10498660 4 17346314946720015688", "11132069 177 18186236247054489863", "122479 349 18410854377854802254", "12363563 72 8214155083317827474", "12633257 1 17386277796559628416", "12670543 26 10519711038809116051", "13237642 15 18260838102762487427", "13675066 3 17822300046118899527", "1420 369 12901542438198904240", "14251764 38 18126566717557567809", "14787075 74 18342457075896531123", "14848160 33 7925918075578511248", "15239154 128 18272371958046762633", "15342168 16 18341050812813311156", "1798214 20 9151178649163073312", "1798214 55 18343016731346220672", "18186145 218 18343300349432543006", "193927 3 11602812467834695160", "22646028 28 12035442831274945600", "22854114 59 18409168800817315431", "22959321 60 18409171042732455651", "23559900 14 17968668098712288254", "32948 21 12175631646143058051", "33382 64 10881988051092690101", "4072396 5 16153704289724181555", "4463277 69 10953456319249801458", "449060 50 18412268328723448451", "449060 62 18413110558867166134", "474 4 18411982468342282162", "49207404 50 18260553337513871194", "4990 188 11167934741213248167", "5104073 3 18188778241113625067", "5374978 207 17603587421718867023", "573450 72 14490471959312603301", "7808743 9 18048600610457129516", "8988823 20 14562816619952856575", "90316 7 16732978708930184453", "94968 8 8646772214201371832", "960060 61 10879991380477344552" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32228, 10, -2 }, { 1016, 10, -2 }, { 189, 10, -2 }, { 11, 10, -1 }, { 323, 10, -2 }, { 9, 10, -2 }, { 8, 10, -2 }, { -479, 10, -2 }, { 297, 10, -2 }, { -114, 10, -2 }, { -1, 10, -2 }, { -28, 10, -2 }, { -17, 10, -2 }, { 58, 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 { 687185, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1814, 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, 64, 8, 42, 90, 70, 83, 91, 38, 62, 3, 60, 68, 9, 46, 29, 22, 32, 92, 5, 26, 61, 52, 4, 35, 54, 7, 82, 16, 43, 14, 19, 56, 80, 33, 17, 57, 12, 47, 25, 63, 27, 37, 78, 13, 87, 65, 67, 36, 77, 58, 48, 40, 18, 73, 53, 30, 21, 6, 28, 11, 71, 86, 20, 10, 69, 31, 74, 34, 89, 59, 45, 39, 76, 51, 23, 72, 15, 49, 2, 41, 85, 81, 55, 44, 75, 84, 24, 79, 88, 66, 50 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.36", "10 0.04", "11 -0.15", "12 -0.15", "13 0.09", "14 -0.15", "15 -0.15", "16 0.08", "17 0.63", "2 -0.65", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.5", "3 -0.57", "4 0.05", "5 -0.57", "6 0.26", "7 0.28", "8 0.08", "9 -0.3" } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "3 2 3 17 anion", "3 4 5 10 cation", "5 4 5 9 10 16 rings", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 17, 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 1 } } }