PC-Compounds ::= { { id { id cid 10391 }, 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 }, element { cl, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13 }, aid2 { 10, 7, 4, 7, 16, 5, 14, 15, 8, 9, 7, 10, 17, 18, 11, 19, 12, 20, 21, 22, 13, 23, 13, 24, 25 }, order { single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 52986, 10, -4 }, { 15845, 10, -4 }, { 737, 10, -3 }, { -5004, 10, -4 }, { -15953, 10, -4 }, { 28797, 10, -4 }, { 16867, 10, -4 }, { -24202, 10, -4 }, { -17733, 10, -4 }, { 39537, 10, -4 }, { -34377, 10, -4 }, { -27907, 10, -4 }, { -36228, 10, -4 }, { -7789, 10, -4 }, { -3357, 10, -4 }, { 8975, 10, -4 }, { 33065, 10, -4 }, { 2506, 10, -3 }, { -22838, 10, -4 }, { -11353, 10, -4 }, { 35477, 10, -4 }, { 4367, 10, -3 }, { -40854, 10, -4 }, { -29356, 10, -4 }, { -4415, 10, -3 } }, y { { 8733, 10, -4 }, { 1798, 10, -4 }, { -12558, 10, -4 }, { -15601, 10, -4 }, { -6022, 10, -4 }, { -2333, 10, -4 }, { -3983, 10, -4 }, { -8861, 10, -4 }, { 559, 10, -3 }, { 6991, 10, -4 }, { 4, 10, -3 }, { 1449, 10, -3 }, { 11715, 10, -4 }, { -25855, 10, -4 }, { -15523, 10, -4 }, { -16737, 10, -4 }, { -12278, 10, -4 }, { 1465, 10, -4 }, { -17916, 10, -4 }, { 7855, 10, -4 }, { 16978, 10, -4 }, { 3184, 10, -4 }, { -2118, 10, -4 }, { 23577, 10, -4 }, { 18645, 10, -4 } }, z { { 11124, 10, -4 }, { -15085, 10, -4 }, { 1063, 10, -4 }, { -5731, 10, -4 }, { -2025, 10, -4 }, { 4979, 10, -4 }, { -4298, 10, -4 }, { 8795, 10, -4 }, { -9454, 10, -4 }, { -428, 10, -4 }, { 12236, 10, -4 }, { -6012, 10, -4 }, { 4833, 10, -4 }, { -3041, 10, -4 }, { -16573, 10, -4 }, { 10184, 10, -4 }, { 678, 10, -3 }, { 14571, 10, -4 }, { 14643, 10, -4 }, { -17947, 10, -4 }, { -2322, 10, -4 }, { -9821, 10, -4 }, { 20683, 10, -4 }, { -11782, 10, -4 }, { 7512, 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 "0000289700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 211609, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "11046707 91 12035443935123816720", "11127187 94 10879989151531885233", "11132069 177 18188220835836407543", "11543360 7 13038898963122503730", "12251169 10 17458070364976213535", "13675066 3 18260546715117366866", "14123255 352 18201433701411611368", "14123260 362 17203612609547822408", "15775835 57 18342175552989299827", "18186145 218 17846227639531798582", "200 152 13118000024099822179", "20112054 13 18410572877318914166", "20281407 28 12612745818217689282", "20325693 3 12391517490282099833", "20361792 2 12035740824717384911", "20432913 95 14273729651666545672", "20645464 45 18272656752969857111", "20645476 183 14261346947076881661", "20645477 56 18273215335178882662", "20645477 70 15984557663043431950", "20871999 31 12103847856169880339", "21119208 17 13902191478089863216", "21650355 55 17240491338003616289", "22485316 2 11458424652356618902", "22926399 37 17418374671204290241", "23402539 116 18197767998195615951", "23402655 69 14548749373760996578", "23403322 49 8502378831960786504", "23500284 214 18201722859620376514", "23557571 272 17560803298210202390", "27216 239 18410855486182945433", "3286 77 15068629313470364156", "4028521 119 16917068841172754456", "528716 315 13973959909296686165", "90316 7 16805606919575540909" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25855, 10, -2 }, { 89, 10, -1 }, { 141, 10, -2 }, { 12, 10, -1 }, { 1023, 10, -2 }, { 7, 10, -2 }, { 1, 10, -2 }, { -441, 10, -2 }, { -335, 10, -2 }, { -56, 10, -2 }, { 6, 10, -2 }, { -16, 10, -2 }, { -1, 10, -1 }, { 56, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 511813, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1542, 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 { 2, 62, 4, 41, 30, 46, 28, 43, 5, 44, 37, 7, 10, 57, 52, 49, 61, 12, 1, 54, 64, 47, 14, 33, 6, 45, 15, 3, 27, 51, 11, 17, 55, 21, 31, 42, 9, 63, 59, 8, 56, 50, 53, 39, 23, 34, 38, 36, 13, 20, 32, 35, 22, 18, 26, 19, 48, 65, 25, 29, 40, 24, 60, 58, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.29", "10 0.29", "11 -0.15", "12 -0.15", "13 -0.15", "16 0.37", "19 0.15", "2 -0.57", "20 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.73", "4 0.44", "5 -0.14", "6 0.06", "7 0.57", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 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 { "3", "1 2 acceptor", "1 3 donor", "6 5 8 9 11 12 13 rings" } } }, count { heavy-atom 13, 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 2 } } }