PC-Compounds ::= { { id { id cid 60196423 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18 }, aid2 { 2, 3, 4, 12, 34, 6, 7, 19, 20, 9, 13, 11, 21, 22, 9, 10, 12, 23, 14, 15, 17, 24, 25, 16, 14, 26, 27, 18, 28, 18, 29, 30, 31, 32, 33 }, order { single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, 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, 30, 31, 32, 33, 34 }, conformers { { x { { -19522, 10, -4 }, { -10954, 10, -4 }, { -33042, 10, -4 }, { -11789, 10, -4 }, { 2797, 10, -3 }, { 14658, 10, -4 }, { 36164, 10, -4 }, { -8983, 10, -4 }, { 3612, 10, -4 }, { -10397, 10, -4 }, { 49935, 10, -4 }, { -20207, 10, -4 }, { 13268, 10, -4 }, { 828, 10, -4 }, { -22995, 10, -4 }, { -32648, 10, -4 }, { 58142, 10, -4 }, { -3404, 10, -3 }, { 26657, 10, -4 }, { 33579, 10, -4 }, { 3071, 10, -3 }, { 37373, 10, -4 }, { 5512, 10, -4 }, { 48805, 10, -4 }, { 55368, 10, -4 }, { 218, 10, -2 }, { -25, 10, -4 }, { -24315, 10, -4 }, { -41499, 10, -4 }, { 53127, 10, -4 }, { 6794, 10, -3 }, { 59736, 10, -4 }, { -43723, 10, -4 }, { -1552, 10, -4 } }, y { { 21174, 10, -4 }, { 26653, 10, -4 }, { 26298, 10, -4 }, { 23512, 10, -4 }, { -2035, 10, -4 }, { -7741, 10, -4 }, { 1804, 10, -4 }, { -4562, 10, -4 }, { 665, 10, -4 }, { -1851, 10, -3 }, { 7268, 10, -4 }, { 3749, 10, -4 }, { -21456, 10, -4 }, { -2682, 10, -3 }, { -23731, 10, -4 }, { -1611, 10, -4 }, { 10671, 10, -4 }, { -15326, 10, -4 }, { 6754, 10, -4 }, { -9281, 10, -4 }, { 9308, 10, -4 }, { -6975, 10, -4 }, { 1125, 10, -3 }, { 16249, 10, -4 }, { -135, 10, -4 }, { -28105, 10, -4 }, { -3757, 10, -3 }, { -34421, 10, -4 }, { 4553, 10, -4 }, { 18276, 10, -4 }, { 14575, 10, -4 }, { 1806, 10, -4 }, { -19499, 10, -4 }, { 23747, 10, -4 } }, z { { 1701, 10, -4 }, { -11062, 10, -4 }, { 342, 10, -4 }, { 13757, 10, -4 }, { 9317, 10, -4 }, { 5752, 10, -4 }, { -3097, 10, -4 }, { 976, 10, -4 }, { 4331, 10, -4 }, { -965, 10, -4 }, { 664, 10, -4 }, { -492, 10, -4 }, { 3843, 10, -4 }, { 504, 10, -4 }, { -4322, 10, -4 }, { -3832, 10, -4 }, { -11675, 10, -4 }, { -5742, 10, -4 }, { 15762, 10, -4 }, { 15364, 10, -4 }, { -8962, 10, -4 }, { -9572, 10, -4 }, { 5559, 10, -4 }, { 6847, 10, -4 }, { 6651, 10, -4 }, { 4901, 10, -4 }, { -947, 10, -4 }, { -5864, 10, -4 }, { -507, 10, -3 }, { -17745, 10, -4 }, { -8751, 10, -4 }, { -17896, 10, -4 }, { -8349, 10, -4 }, { -11551, 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 "0396864700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 376533, 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 { 35604, 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 { "10411042 1 17834393801598266735", "10498660 4 18409158918229533676", "10670039 82 18333456452458195324", "10756046 5 18270965618419561534", "10871710 139 18334017206802645940", "10967382 1 17549252636982739139", "12173636 292 18411691093666641902", "12186901 62 18202004339182191702", "12390115 104 18201170849196883481", "12954195 1 18272662233717307422", "13027679 85 18267577082649045895", "13140716 1 18194674006839755563", "13994607 96 17386871532854431880", "14142880 1 18187363212134477029", "14739800 52 18121762080194858728", "14787075 74 17823702056493757843", "14790565 3 18412272748324469785", "15342168 16 18122344575700450477", "16945 1 18270101488147749059", "20300324 65 18340490057920402836", "20510252 161 18342174483547815642", "20671657 1 17905895773117785838", "20871999 31 18343023315604918904", "21029758 27 18191023606876772811", "21501502 16 18267010661882436795", "2297311 6 18271253836362772326", "23114952 82 17916313731774972326", "2334 1 17834942445394627859", "23366157 5 18043809776064911058", "23402539 116 18341044233071327742", "23557571 272 18272942647705324868", "23558518 356 18120645843178532451", "23559900 14 18200592622819873352", "238 59 16892263618611683957", "2748010 2 17981318994002792915", "350125 39 18123751950493923803", "474 4 17458630047034379654", "9981440 41 18335136505809212554" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35667, 10, -2 }, { 819, 10, -2 }, { 32, 10, -1 }, { 95, 10, -2 }, { 1399, 10, -2 }, { 81, 10, -2 }, { 1, 10, -2 }, { 291, 10, -2 }, { -262, 10, -2 }, { -295, 10, -2 }, { -3, 10, -2 }, { 4, 10, -1 }, { 3, 10, -1 }, { -86, 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 { 74521, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2029, 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 { 2, 20, 8, 7, 15, 17, 21, 1, 13, 14, 4, 18, 11, 19, 5, 12, 3, 16, 6, 9, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 1.49", "12 -0.01", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "18 -0.15", "2 -0.68", "23 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "33 0.15", "34 0.5", "4 -0.65", "5 0.14", "6 -0.14", "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 { "7", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "4 1 2 3 4 anion", "6 6 8 9 10 13 14 rings", "6 8 10 12 15 16 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 1 } } }