PC-Compounds ::= { { id { id cid 21337671 }, 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 }, element { f, f, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 14, 19, 7, 12, 20, 21, 22, 8, 9, 10, 11, 13, 14, 15, 23, 24, 25, 12, 20, 18, 26, 27, 28, 16, 17, 29, 19, 30, 19, 31, 21, 22 }, order { single, single, single, single, triple, triple, triple, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 9, below 10, parity any, 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 }, conformers { { x { { 661, 10, -3 }, { 53287, 10, -4 }, { -4112, 10, -4 }, { -32165, 10, -4 }, { -24477, 10, -4 }, { -46639, 10, -4 }, { 4659, 10, -4 }, { -2688, 10, -4 }, { 17572, 10, -4 }, { 6882, 10, -4 }, { -14398, 10, -4 }, { -15543, 10, -4 }, { 2988, 10, -4 }, { 17869, 10, -4 }, { 29338, 10, -4 }, { 29934, 10, -4 }, { 41401, 10, -4 }, { -25748, 10, -4 }, { 417, 10, -2 }, { -24157, 10, -4 }, { -25046, 10, -4 }, { -37267, 10, -4 }, { -2763, 10, -4 }, { 1222, 10, -3 }, { 1226, 10, -3 }, { 12188, 10, -4 }, { -3948, 10, -4 }, { 5231, 10, -4 }, { 29534, 10, -4 }, { 30165, 10, -4 }, { 50558, 10, -4 } }, y { { -14391, 10, -4 }, { -817, 10, -3 }, { -6245, 10, -4 }, { 25216, 10, -4 }, { -34823, 10, -4 }, { -1768, 10, -4 }, { 5412, 10, -4 }, { 16518, 10, -4 }, { 179, 10, -3 }, { 8215, 10, -4 }, { 11824, 10, -4 }, { -1995, 10, -4 }, { 30246, 10, -4 }, { -8096, 10, -4 }, { 8305, 10, -4 }, { -11467, 10, -4 }, { 4936, 10, -4 }, { -1031, 10, -3 }, { -4951, 10, -4 }, { 19181, 10, -4 }, { -23828, 10, -4 }, { -5599, 10, -4 }, { 8907, 10, -4 }, { 17548, 10, -4 }, { -16, 10, -4 }, { 30092, 10, -4 }, { 37102, 10, -4 }, { 34476, 10, -4 }, { 1622, 10, -3 }, { -19156, 10, -4 }, { 10044, 10, -4 } }, z { { 9009, 10, -4 }, { 13703, 10, -4 }, { -9961, 10, -4 }, { 13419, 10, -4 }, { -9066, 10, -4 }, { 11757, 10, -4 }, { -11085, 10, -4 }, { -3901, 10, -4 }, { -4469, 10, -4 }, { -25927, 10, -4 }, { 479, 10, -4 }, { -3233, 10, -4 }, { -2578, 10, -4 }, { 5367, 10, -4 }, { -8169, 10, -4 }, { 11504, 10, -4 }, { -2033, 10, -4 }, { -892, 10, -4 }, { 7802, 10, -4 }, { 7587, 10, -4 }, { -5397, 10, -4 }, { 6084, 10, -4 }, { -31124, 10, -4 }, { -27964, 10, -4 }, { -30798, 10, -4 }, { 3337, 10, -4 }, { 2388, 10, -4 }, { -12414, 10, -4 }, { -15586, 10, -4 }, { 19168, 10, -4 }, { -4866, 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 "0145964700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 504774, 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 { 30449, 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 { "11578080 2 17970605571371062949", "12236239 1 18187089463608447388", "12251169 10 18413672404692258377", "12553582 1 18409730702762053215", "12633257 1 17917997195692993011", "13140716 1 18126009497327136099", "13583140 156 17346300606162227114", "13965767 371 17690022045408930617", "14081887 123 18200582691790004795", "14178342 30 18130515218473678959", "14341114 328 18339082696101502280", "14787075 74 17833270101194149716", "15209289 33 18114461176434817466", "15375462 189 18189057649752311507", "16752209 62 18341630183054387477", "16945 1 18273216417167880077", "17980427 23 17417525938575200653", "1813 80 17459200611780480270", "18915476 22 15070059816974418052", "19433438 48 18187918444268745354", "200 152 17676198070517042418", "20510252 161 17988374658960476081", "20600515 1 18130518504181363913", "21452121 71 18191868035658435718", "22112679 90 18334024886225166228", "231179 274 13901918786184057888", "23184049 29 18197783404279716357", "23366157 5 17902795498236100773", "23402539 116 18201993327302737461", "23419403 2 17904725068085829148", "23526113 38 14201399425673045644", "23557571 272 17774460316331702860", "23559900 14 17915197723319750244", "2748010 2 17180241106935733556", "392239 28 18266446789012064536", "394222 165 17393378364936966141", "427121 178 17557444097362341425", "58807428 26 18124609587038506849", "6034566 193 15508321995232180292", "7097593 13 18264482876460814578", "7471813 234 17840290448477560559", "90316 7 18263365806601226100" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41739, 10, -2 }, { 769, 10, -2 }, { 277, 10, -2 }, { 148, 10, -2 }, { 358, 10, -2 }, { 7, 10, -2 }, { 54, 10, -2 }, { 237, 10, -2 }, { -373, 10, -2 }, { -246, 10, -2 }, { 12, 10, -2 }, { 28, 10, -2 }, { -15, 10, -2 }, { -186, 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 { 914657, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2271, 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, 8, 10, 5, 2, 3, 6, 7, 9, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.19", "11 0.06", "12 0.08", "13 0.14", "14 0.19", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.13", "19 0.19", "2 -0.19", "20 0.49", "21 0.49", "22 0.49", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "4 -0.56", "5 -0.56", "6 -0.56", "7 0.56", "8 -0.28", "9 -0.14" } }, { 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 { 14, 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 3 7 8 11 12 rings", "6 9 14 15 16 17 19 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }