PC-Compounds ::= { { id { id cid 44257 }, 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 }, element { o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 15 }, aid2 { 10, 28, 12, 30, 16, 9, 13, 22, 11, 14, 24, 14, 17, 29, 16, 17, 17, 31, 32, 10, 11, 18, 12, 19, 20, 21, 15, 23, 14, 16, 25, 26, 27 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 10, bottom 11, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 12, bottom 9, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 15, bottom 10, below 23, 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 }, conformers { { x { { -25286, 10, -4 }, { -40384, 10, -4 }, { 18772, 10, -4 }, { -2797, 10, -4 }, { 2477, 10, -4 }, { 26259, 10, -4 }, { 34358, 10, -4 }, { 48952, 10, -4 }, { -14017, 10, -4 }, { -26906, 10, -4 }, { -11276, 10, -4 }, { -39127, 10, -4 }, { 10176, 10, -4 }, { 13052, 10, -4 }, { -52045, 10, -4 }, { 21383, 10, -4 }, { 3641, 10, -3 }, { -14682, 10, -4 }, { -28484, 10, -4 }, { -17984, 10, -4 }, { -12793, 10, -4 }, { -4095, 10, -4 }, { -3804, 10, -3 }, { 4885, 10, -4 }, { -53927, 10, -4 }, { -60609, 10, -4 }, { -51763, 10, -4 }, { -17559, 10, -4 }, { 28163, 10, -4 }, { -48013, 10, -4 }, { 57256, 10, -4 }, { 50305, 10, -4 } }, y { { -9544, 10, -4 }, { 7211, 10, -4 }, { -2568, 10, -3 }, { -8332, 10, -4 }, { 1823, 10, -3 }, { 13108, 10, -4 }, { -893, 10, -3 }, { 9374, 10, -4 }, { 849, 10, -4 }, { -5765, 10, -4 }, { 13914, 10, -4 }, { 3351, 10, -4 }, { -3778, 10, -4 }, { 9326, 10, -4 }, { -3477, 10, -4 }, { -13753, 10, -4 }, { 3896, 10, -4 }, { 318, 10, -3 }, { -14958, 10, -4 }, { 21893, 10, -4 }, { 126, 10, -2 }, { -1819, 10, -3 }, { 12409, 10, -4 }, { 27958, 10, -4 }, { -12442, 10, -4 }, { 318, 10, -3 }, { -6323, 10, -4 }, { -15425, 10, -4 }, { 22987, 10, -4 }, { 13203, 10, -4 }, { 3582, 10, -4 }, { 19355, 10, -4 } }, z { { 14558, 10, -4 }, { -14404, 10, -4 }, { -329, 10, -3 }, { -2015, 10, -4 }, { 1871, 10, -4 }, { 1298, 10, -4 }, { -1225, 10, -4 }, { 1058, 10, -4 }, { -3765, 10, -4 }, { 915, 10, -4 }, { 3952, 10, -4 }, { -732, 10, -4 }, { -954, 10, -4 }, { 743, 10, -4 }, { 361, 10, -3 }, { -1918, 10, -4 }, { 297, 10, -4 }, { -1447, 10, -3 }, { -4877, 10, -4 }, { 61, 10, -3 }, { 14728, 10, -4 }, { -4045, 10, -4 }, { 533, 10, -3 }, { 3442, 10, -4 }, { -24, 10, -2 }, { 2066, 10, -4 }, { 14169, 10, -4 }, { 15087, 10, -4 }, { 254, 10, -3 }, { -15077, 10, -4 }, { 448, 10, -4 }, { 2235, 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 "0000ACE100000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 520719, 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 { 71245, 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 { "11132069 177 18341326786211131114", "11401426 45 18343297097751902953", "11471102 20 18412542111276419652", "12236239 1 17274825753249674723", "13140716 1 18125717035454817328", "14251717 144 18342738511553858750", "14252887 29 17917441912082205702", "14576447 43 17987781034350542527", "14993402 34 17632854243839060293", "15196674 1 18340488863497624737", "15219456 202 18334293150156455943", "15375358 24 18333730217050678859", "16945 1 18342461456393725760", "18186145 218 17895755085133728909", "200 152 18060135431792093617", "20201158 50 18408044000406419307", "20279233 1 18187089459529939923", "20645477 70 18341895147528401238", "21267235 1 18341622477487659838", "21501502 16 18126851495189341176", "23402539 116 16660352697487521965", "23402655 69 18343295938448408437", "23557571 272 17386002853769304293", "23559900 14 18260825939315151034", "26918003 58 18259985989318591234", "2748010 2 18197215845952850684", "2871803 45 18410857620908200934", "296302 2 18259984885538363117", "33824 294 18410575072058226202", "34934 24 18412820296071038535", "4072396 5 18337092511266776746", "449060 62 18272653445866112066", "5104073 3 18340207375667538209", "537710 114 18413393150345748892", "57005193 9 18412818092768574934", "7364860 26 18200596891569349398", "81539 233 18335139795737946638", "8272917 22 18200882772918703263", "9709674 26 18336833004678889875" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30734, 10, -2 }, { 891, 10, -2 }, { 171, 10, -2 }, { 82, 10, -2 }, { 352, 10, -2 }, { 43, 10, -2 }, { 0, 10, 0 }, { -35, 10, -2 }, { -11, 10, -2 }, { -12, 10, -1 }, { 0, 10, 0 }, { 74, 10, -2 }, { 2, 10, -2 }, { 55, 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 { 644585, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1703, 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 "2010.05.05" }, value ivec { 4, 2, 5, 9, 3, 6, 11, 7, 10, 1, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.68", "10 0.28", "11 0.37", "12 0.28", "13 0.11", "14 0.2", "16 0.77", "17 0.55", "2 -0.68", "22 0.4", "24 0.4", "28 0.4", "29 0.4", "3 -0.57", "30 0.4", "31 0.4", "32 0.4", "4 -0.87", "5 -0.87", "6 -0.55", "7 -0.66", "8 -0.85", "9 0.37" } }, { 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 { 28, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 donor", "1 8 donor", "6 4 5 9 11 13 14 rings", "6 6 7 13 14 16 17 rings" } } }, count { heavy-atom 17, 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 9 } } }