PC-Compounds ::= { { id { id cid 37165 }, 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, 34, 35, 36, 37, 38 }, element { o, o, o, o, n, n, n, n, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 20, 20 }, aid2 { 14, 31, 14, 32, 20, 21, 21, 12, 16, 18, 13, 19, 28, 12, 19, 17, 18, 18, 33, 34, 19, 35, 36, 21, 37, 38, 13, 14, 17, 22, 15, 16, 23, 24, 25, 26, 20, 27, 29, 30 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 12, above 5, top 7, bottom 13, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 6, top 17, bottom 12, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 8, top 20, bottom 13, below 27, 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, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 25967, 10, -4 }, { 3281, 10, -4 }, { -31142, 10, -4 }, { -42541, 10, -4 }, { 7462, 10, -4 }, { 14659, 10, -4 }, { 27807, 10, -4 }, { -7923, 10, -4 }, { -1739, 10, -4 }, { 36571, 10, -4 }, { -53433, 10, -4 }, { 14022, 10, -4 }, { 5752, 10, -4 }, { 15562, 10, -4 }, { 18978, 10, -4 }, { 1018, 10, -3 }, { -7816, 10, -4 }, { -1009, 10, -4 }, { 26778, 10, -4 }, { -19048, 10, -4 }, { -42368, 10, -4 }, { 4682, 10, -4 }, { 16988, 10, -4 }, { 29582, 10, -4 }, { 15362, 10, -4 }, { 781, 10, -4 }, { -10432, 10, -4 }, { 12596, 10, -4 }, { -19949, 10, -4 }, { -17108, 10, -4 }, { 26069, 10, -4 }, { 2991, 10, -4 }, { 3797, 10, -4 }, { -7698, 10, -4 }, { 34861, 10, -4 }, { 45858, 10, -4 }, { -52783, 10, -4 }, { -62598, 10, -4 } }, y { { 19107, 10, -4 }, { 22226, 10, -4 }, { -6644, 10, -4 }, { 11776, 10, -4 }, { 3925, 10, -4 }, { -17986, 10, -4 }, { -3651, 10, -4 }, { -13968, 10, -4 }, { -6526, 10, -4 }, { -24564, 10, -4 }, { -5009, 10, -4 }, { 2507, 10, -4 }, { -6679, 10, -4 }, { 17234, 10, -4 }, { 24159, 10, -4 }, { 16959, 10, -4 }, { -1137, 10, -3 }, { -5804, 10, -4 }, { -15206, 10, -4 }, { -1485, 10, -4 }, { 999, 10, -4 }, { -2285, 10, -4 }, { 34924, 10, -4 }, { 22807, 10, -4 }, { 16101, 10, -4 }, { 22389, 10, -4 }, { -20905, 10, -4 }, { -26057, 10, -4 }, { -162, 10, -4 }, { 824, 10, -3 }, { 11377, 10, -4 }, { 31809, 10, -4 }, { -544, 10, -4 }, { -13372, 10, -4 }, { -33273, 10, -4 }, { -23114, 10, -4 }, { -13948, 10, -4 }, { -694, 10, -4 } }, z { { -14731, 10, -4 }, { -10474, 10, -4 }, { -2753, 10, -4 }, { -10547, 10, -4 }, { 12208, 10, -4 }, { -1142, 10, -3 }, { 163, 10, -4 }, { 9713, 10, -4 }, { 30846, 10, -4 }, { -7378, 10, -4 }, { 78, 10, -3 }, { -811, 10, -4 }, { -10194, 10, -4 }, { -5296, 10, -4 }, { 7932, 10, -4 }, { 18198, 10, -4 }, { -4805, 10, -4 }, { 17144, 10, -4 }, { -5905, 10, -4 }, { -7972, 10, -4 }, { -4697, 10, -4 }, { -2018, 10, -3 }, { 7838, 10, -4 }, { 10399, 10, -4 }, { 27798, 10, -4 }, { 19672, 10, -4 }, { -9587, 10, -4 }, { -17183, 10, -4 }, { -18817, 10, -4 }, { -3326, 10, -4 }, { -2062, 10, -3 }, { -8895, 10, -4 }, { 36866, 10, -4 }, { 35377, 10, -4 }, { -12287, 10, -4 }, { -3572, 10, -4 }, { 5532, 10, -4 }, { 244, 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 "0000912D00000010" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 683019, 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 { 71583, 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 { "10863032 1 18270681003409807167", "10948715 1 18050276265666027288", "11067466 332 15502362414233078685", "11578080 2 16448185449282379468", "12293681 4 18113343015505251529", "12423570 1 13824850799542379432", "13004483 165 17984694524775814838", "13134695 92 17917135113951963541", "13464514 151 17895483634368386540", "14181834 199 18059863873910602926", "14817 1 14312102895132988520", "15163728 17 17026312060607607108", "15238133 3 16629980841240149267", "16945 1 18060142093365517010", "17876694 64 17131560422763061186", "18186145 218 18114174229701244607", "20691752 17 17458631073120639661", "21503847 285 18260832553865512637", "23419403 2 17608412104659090658", "23526113 38 17822865181920732098", "427121 178 16515681203772976321", "5281201 14 18412544297799824029", "5337951 7 17894629288021264718", "633830 44 17821723953713018583", "7495541 125 17988923418568934303", "81228 2 17836386855965979222" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37383, 10, -2 }, { 627, 10, -2 }, { 239, 10, -2 }, { 183, 10, -2 }, { 1031, 10, -2 }, { 4, 10, -1 }, { -14, 10, -1 }, { -107, 10, -2 }, { 21, 10, -1 }, { -267, 10, -2 }, { 4, 10, -1 }, { -2, 10, -1 }, { 42, 10, -2 }, { 47, 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 { 803974, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2028, 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 { 16, 1, 29, 24, 17, 14, 28, 15, 3, 21, 22, 27, 23, 8, 4, 30, 7, 25, 5, 10, 2, 12, 9, 20, 11, 18, 13, 19, 6, 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 { "29", "1 -0.68", "10 -0.85", "11 -0.8", "12 0.62", "13 0.37", "14 0.56", "16 0.37", "17 0.25", "18 0.55", "19 0.55", "2 -0.68", "20 0.28", "21 0.78", "28 0.4", "3 -0.43", "31 0.4", "32 0.4", "33 0.4", "34 0.4", "35 0.4", "36 0.4", "37 0.37", "38 0.37", "4 -0.57", "5 -0.79", "6 -0.82", "7 -0.7", "8 -0.7", "9 -0.85" } }, { 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 { "14", "1 1 acceptor", "1 1 donor", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 6 donor", "1 9 donor", "4 5 8 9 18 cation", "4 6 7 10 19 cation", "5 5 12 14 15 16 rings", "5 6 7 12 13 19 rings", "6 5 8 12 13 17 18 rings" } } }, count { heavy-atom 21, 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 12 } } }