PC-Compounds ::= { { id { id cid 68801490 }, 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, 33 }, element { o, n, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 7, 7, 8, 21, 11, 30, 31, 12, 32, 33, 6, 7, 19, 20, 9, 10, 11, 15, 13, 22, 14, 23, 16, 13, 14, 24, 25, 17, 26, 18, 27, 18, 28, 29 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, double, 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, 30, 31, 32, 33 }, conformers { { x { { 1343, 10, -4 }, { 12494, 10, -4 }, { 3245, 10, -3 }, { -57668, 10, -4 }, { -9938, 10, -4 }, { -22447, 10, -4 }, { 183, 10, -3 }, { 2507, 10, -3 }, { -24996, 10, -4 }, { -31597, 10, -4 }, { 3483, 10, -3 }, { -45843, 10, -4 }, { -36693, 10, -4 }, { -43294, 10, -4 }, { 27634, 10, -4 }, { 47153, 10, -4 }, { 39956, 10, -4 }, { 49715, 10, -4 }, { -7414, 10, -4 }, { -11637, 10, -4 }, { 1121, 10, -3 }, { -17931, 10, -4 }, { -29721, 10, -4 }, { -38561, 10, -4 }, { -50344, 10, -4 }, { 20666, 10, -4 }, { 5485, 10, -3 }, { 41967, 10, -4 }, { 59309, 10, -4 }, { 39712, 10, -4 }, { 23699, 10, -4 }, { -64312, 10, -4 }, { -59525, 10, -4 } }, y { { -1756, 10, -3 }, { 3008, 10, -4 }, { 23303, 10, -4 }, { 1874, 10, -4 }, { 988, 10, -4 }, { 1219, 10, -4 }, { -5817, 10, -4 }, { 401, 10, -4 }, { 11919, 10, -4 }, { -9264, 10, -4 }, { 10332, 10, -4 }, { 1655, 10, -4 }, { 12137, 10, -4 }, { -9047, 10, -4 }, { -12334, 10, -4 }, { 7529, 10, -4 }, { -15137, 10, -4 }, { -5206, 10, -4 }, { 11206, 10, -4 }, { -4429, 10, -4 }, { 12449, 10, -4 }, { 20133, 10, -4 }, { -17667, 10, -4 }, { 20528, 10, -4 }, { -17278, 10, -4 }, { -20582, 10, -4 }, { 15173, 10, -4 }, { -25049, 10, -4 }, { -739, 10, -3 }, { 30313, 10, -4 }, { 25777, 10, -4 }, { -5717, 10, -4 }, { 9636, 10, -4 } }, z { { -5267, 10, -4 }, { -7261, 10, -4 }, { -557, 10, -3 }, { 15255, 10, -4 }, { -15735, 10, -4 }, { -762, 10, -3 }, { -8787, 10, -4 }, { -132, 10, -3 }, { 959, 10, -4 }, { -8602, 10, -4 }, { -496, 10, -4 }, { 757, 10, -3 }, { 8553, 10, -4 }, { -1008, 10, -4 }, { 3762, 10, -4 }, { 5408, 10, -4 }, { 9667, 10, -4 }, { 1049, 10, -3 }, { -18827, 10, -4 }, { -25135, 10, -4 }, { -10744, 10, -4 }, { 1827, 10, -4 }, { -15234, 10, -4 }, { 15207, 10, -4 }, { -1857, 10, -4 }, { 3541, 10, -4 }, { 6118, 10, -4 }, { 13629, 10, -4 }, { 15089, 10, -4 }, { -4843, 10, -4 }, { -9934, 10, -4 }, { 14538, 10, -4 }, { 21466, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0419D3D200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 729533, 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 { 40599, 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 { "10354089 29 18410856564578432648", "10912923 1 18343015635755026927", "11046707 91 13623531246888217741", "11552529 35 18192149510788861435", "12107183 9 17763180241663238914", "12236239 1 18202561796109733752", "12251169 10 18407758140194188078", "12363563 72 15502381101535420765", "12507557 5 18336536153492438900", "12596602 18 18410854377812351594", "12633257 1 18408323293529311099", "12916748 109 15195289733217848763", "13583140 156 17895459354701880639", "13675066 3 17846772980050708454", "1420 369 16370730322519637571", "14252887 29 17385437713883390068", "14341114 176 18409451362547320082", "14341114 328 18271813431930703321", "14386348 63 16081087069319977987", "14848160 23 16950562203512709819", "14849402 71 18266454490316343384", "15183329 4 8070037649280375387", "15880784 105 17894352206833008561", "17870717 6 13334734592441971251", "17959699 21 12319741370894127186", "1798214 20 11169912796738141344", "18222031 100 14923947855310151742", "19050596 39 18413387652729243519", "193927 3 15140972724849796233", "19862831 5 10519985971664346478", "200 152 8574434253082671430", "20374829 77 14201398292165467943", "20432913 95 17531245041247610954", "20645477 56 15769771372838279845", "20671657 53 13262404362296221223", "21065198 48 18411979161027586157", "22854114 59 18260827098523479470", "23402655 69 10231756721268891050", "23403322 49 14345794937895708057", "23503953 91 18342452647036162451", "23557571 272 14692278608033266997", "23559900 14 13479136829956030015", "26918003 58 17821447959035390929", "2916195 48 15482659200022728298", "3472631 163 16271916147284827000", "351380 3 13045947906303705737", "38570 142 18118985804486404708", "4028521 119 13830132780361534179", "42 15 18187362112648975846", "5104073 3 18339632464673562314", "5352402 22 17749108850944332954", "633830 44 18060421313247034094", "960060 61 8862942775352846626" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34962, 10, -2 }, { 1231, 10, -2 }, { 16, 10, -1 }, { 124, 10, -2 }, { 228, 10, -2 }, { 26, 10, -2 }, { -1, 10, -2 }, { 6, 10, -1 }, { -586, 10, -2 }, { -111, 10, -2 }, { 4, 10, -2 }, { 7, 10, -1 }, { -3, 10, -2 }, { -114, 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 { 74631, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1934, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 9, 34, 36, 30, 4, 29, 13, 8, 2, 31, 33, 28, 35, 3, 27, 32, 14, 19, 6, 5, 10, 20, 17, 18, 39, 40, 11, 12, 23, 24, 15, 38, 37, 16, 22, 21, 25, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 -0.15", "11 0.1", "12 0.1", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.55", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.9", "30 0.4", "31 0.4", "32 0.4", "33 0.4", "4 -0.9", "5 0.2", "6 -0.14", "7 0.57", "8 0.12", "9 -0.15" } }, { 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 { 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 { "8", "1 1 acceptor", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "6 6 9 10 12 13 14 rings", "6 8 11 15 16 17 18 rings" } } }, count { heavy-atom 18, 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 3 } } }