PC-Compounds ::= { { id { id cid 67229062 }, 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, n, n, n, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 8, 5, 6, 8, 9, 10, 11, 34, 35, 7, 22, 23, 9, 12, 11, 24, 25, 10, 14, 13, 26, 27, 15, 28, 17, 18, 16, 29, 16, 30, 31, 19, 32, 20, 33, 21, 36, 21, 37, 38 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 6815, 10, -4 }, { -12448, 10, -4 }, { 4155, 10, -4 }, { -27631, 10, -4 }, { -21045, 10, -4 }, { -18118, 10, -4 }, { -28694, 10, -4 }, { 1157, 10, -4 }, { -9635, 10, -4 }, { 9483, 10, -4 }, { -19795, 10, -4 }, { -31843, 10, -4 }, { 24183, 10, -4 }, { -14947, 10, -4 }, { -37021, 10, -4 }, { -28575, 10, -4 }, { 31758, 10, -4 }, { 30449, 10, -4 }, { 45599, 10, -4 }, { 44289, 10, -4 }, { 51865, 10, -4 }, { -27814, 10, -4 }, { -14822, 10, -4 }, { -34903, 10, -4 }, { -3564, 10, -3 }, { -13112, 10, -4 }, { -13563, 10, -4 }, { -38894, 10, -4 }, { -8415, 10, -4 }, { -47654, 10, -4 }, { -32573, 10, -4 }, { 27012, 10, -4 }, { 2466, 10, -3 }, { -33371, 10, -4 }, { -21354, 10, -4 }, { 515, 10, -2 }, { 49169, 10, -4 }, { 62643, 10, -4 } }, y { { 18511, 10, -4 }, { 5388, 10, -4 }, { -14758, 10, -4 }, { 37205, 10, -4 }, { 15809, 10, -4 }, { -7, 10, -1 }, { 23404, 10, -4 }, { 7888, 10, -4 }, { -16707, 10, -4 }, { -3589, 10, -4 }, { 30238, 10, -4 }, { -9754, 10, -4 }, { -2097, 10, -4 }, { -28966, 10, -4 }, { -21996, 10, -4 }, { -31606, 10, -4 }, { 478, 10, -4 }, { -3252, 10, -4 }, { 1897, 10, -4 }, { -1834, 10, -4 }, { 741, 10, -4 }, { 11552, 10, -4 }, { 22983, 10, -4 }, { 30998, 10, -4 }, { 16716, 10, -4 }, { 37384, 10, -4 }, { 22847, 10, -4 }, { -2667, 10, -4 }, { -36573, 10, -4 }, { -2401, 10, -3 }, { -4114, 10, -3 }, { 1349, 10, -4 }, { -5223, 10, -4 }, { 44364, 10, -4 }, { 42103, 10, -4 }, { 3891, 10, -4 }, { -2726, 10, -4 }, { 1844, 10, -4 } }, z { { -8499, 10, -4 }, { -7796, 10, -4 }, { 2925, 10, -4 }, { 18082, 10, -4 }, { -13293, 10, -4 }, { -3735, 10, -4 }, { -2469, 10, -4 }, { -62, 10, -2 }, { 1707, 10, -4 }, { -875, 10, -4 }, { 7952, 10, -4 }, { -4858, 10, -4 }, { 16, 10, -3 }, { 5965, 10, -4 }, { -592, 10, -4 }, { 4835, 10, -4 }, { -11265, 10, -4 }, { 12567, 10, -4 }, { -10285, 10, -4 }, { 1355, 10, -3 }, { 2124, 10, -4 }, { -20782, 10, -4 }, { -18789, 10, -4 }, { -7399, 10, -4 }, { 2735, 10, -4 }, { 3022, 10, -4 }, { 13078, 10, -4 }, { -9075, 10, -4 }, { 10182, 10, -4 }, { -1527, 10, -4 }, { 8155, 10, -4 }, { -21005, 10, -4 }, { 21554, 10, -4 }, { 13647, 10, -4 }, { 24443, 10, -4 }, { -19182, 10, -4 }, { 23212, 10, -4 }, { 2889, 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 "0401D58600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 561535, 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 { 3555, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10319926 262 18266996459374557946", "10493431 412 18265900159760469269", "10616163 171 18260826020935730546", "1100329 8 18410859880357034321", "11578080 2 16698407851323670060", "11646440 116 18341338885746148315", "12107183 9 17754999923157095362", "12236239 1 17313094281482977398", "12293681 160 18196625473034456981", "12390115 104 18269285564340992361", "12403814 3 17167857522167904925", "12549972 3 17774155691908625842", "12553582 1 18116429439049764282", "12788726 201 18336557121612188723", "13140716 1 18191590971924744787", "14178342 30 18410573942597482038", "14468879 13 17488740069196417812", "15131766 46 15553024757661570832", "15475509 84 17685249401109812331", "16752209 62 18187909707989124159", "16945 1 18334574676562400663", "1741750 31 18340483344485573010", "17804303 29 18336261370122183071", "19591789 44 17688879639752234895", "200 152 17168415073674664010", "20510252 161 18411132554296298435", "20775438 99 16540135674132075759", "21033648 29 17632563969007058402", "21041028 32 18267872863808456509", "21267235 1 18041282187399608802", "22182937 141 18271246027827664576", "2297311 6 18337680818528220182", "2334 1 17685496846343230487", "23402539 116 18336252544154586591", "23419403 2 17559376162888904881", "23557571 272 18413673517626774038", "23559900 14 18262510524520524140", "23845131 108 18050858711093398529", "25147074 1 17894354397772822500", "2748010 2 17829602117402851583", "283562 15 18409444808564870131", "3091708 16 9346363940456628785", "312423 11 17821739359697509590", "59755656 520 18195534692547555784", "633830 44 13686023154764185788", "7364860 26 17402057089724700215", "81228 2 18334020501147848723", "9709674 26 18410572864767010598" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41136, 10, -2 }, { 84, 10, -1 }, { 361, 10, -2 }, { 126, 10, -2 }, { 1031, 10, -2 }, { 158, 10, -2 }, { 22, 10, -2 }, { -105, 10, -2 }, { 61, 10, -2 }, { -65, 10, -1 }, { 154, 10, -2 }, { 35, 10, -2 }, { 72, 10, -2 }, { -7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 890286, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2233, 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, 18, 19, 12, 17, 7, 16, 15, 3, 5, 10, 13, 9, 4, 14, 20, 11, 8, 2, 6 } } } } }, 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 0.36", "11 0.27", "12 -0.15", "13 0.09", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.48", "20 -0.15", "21 -0.15", "28 0.15", "29 0.15", "3 -0.63", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.36", "35 0.36", "36 0.15", "37 0.15", "38 0.15", "4 -0.99", "5 0.3", "6 0.12", "8 0.63", "9 0.18" } }, { 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 { "7", "1 1 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 13 17 18 19 20 21 rings", "6 2 3 6 8 9 10 rings", "6 6 9 12 14 15 16 rings" } } }, count { heavy-atom 21, 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 } } }