PC-Compounds ::= { { id { id cid 16779 }, 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 }, element { cl, cl, cl, cl, cl, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 14, 15, 16, 16, 17, 18, 19, 20, 21, 22 }, aid2 { 14, 17, 18, 20, 21, 13, 27, 15, 28, 12, 11, 12, 23, 12, 13, 14, 15, 16, 17, 18, 20, 21, 24, 19, 19, 25, 22, 22, 26 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, single, double, 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 }, conformers { { x { { -17308, 10, -4 }, { -45733, 10, -4 }, { -47938, 10, -4 }, { 51377, 10, -4 }, { 46169, 10, -4 }, { -1745, 10, -3 }, { 21481, 10, -4 }, { -1687, 10, -4 }, { 5297, 10, -4 }, { -1816, 10, -3 }, { 19419, 10, -4 }, { -4194, 10, -4 }, { -24409, 10, -4 }, { -25238, 10, -4 }, { 27273, 10, -4 }, { 2507, 10, -3 }, { -37732, 10, -4 }, { -38562, 10, -4 }, { -44809, 10, -4 }, { 41163, 10, -4 }, { 38961, 10, -4 }, { 47008, 10, -4 }, { 1515, 10, -4 }, { 19467, 10, -4 }, { -55202, 10, -4 }, { 57841, 10, -4 }, { -8317, 10, -4 }, { 12668, 10, -4 } }, y { { 26277, 10, -4 }, { -27055, 10, -4 }, { 20838, 10, -4 }, { -11337, 10, -4 }, { 12395, 10, -4 }, { -19644, 10, -4 }, { -10948, 10, -4 }, { 9146, 10, -4 }, { -798, 10, -4 }, { 1771, 10, -4 }, { -418, 10, -4 }, { 3813, 10, -4 }, { -10165, 10, -4 }, { 11477, 10, -4 }, { -5537, 10, -4 }, { 5122, 10, -4 }, { -12394, 10, -4 }, { 9245, 10, -4 }, { -269, 10, -3 }, { -5102, 10, -4 }, { 5557, 10, -4 }, { 445, 10, -4 }, { -4718, 10, -4 }, { 9253, 10, -4 }, { -4449, 10, -4 }, { 791, 10, -4 }, { -16812, 10, -4 }, { -14341, 10, -4 } }, z { { -8268, 10, -4 }, { 7739, 10, -4 }, { -1608, 10, -3 }, { -22516, 10, -4 }, { 2554, 10, -3 }, { 13819, 10, -4 }, { -22399, 10, -4 }, { 17934, 10, -4 }, { -2138, 10, -4 }, { 326, 10, -3 }, { -1089, 10, -4 }, { 7045, 10, -4 }, { 6876, 10, -4 }, { -3832, 10, -4 }, { -11285, 10, -4 }, { 10283, 10, -4 }, { 3401, 10, -4 }, { -7308, 10, -4 }, { -3689, 10, -4 }, { -10084, 10, -4 }, { 11487, 10, -4 }, { 1304, 10, -4 }, { -10703, 10, -4 }, { 18529, 10, -4 }, { -6387, 10, -4 }, { 2257, 10, -4 }, { 15458, 10, -4 }, { -20197, 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 "0000418B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 677601, 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 { 3045, 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 { "10062212 137 16950559987035220017", "10366900 7 18201728301829204814", "10912923 1 16515401876079154736", "11089746 13 16877951564016547988", "11796584 16 18263082128807335618", "12236239 1 16515397465669974657", "12390115 104 18192714450177258357", "12403259 415 18272373083243681138", "12616971 3 15864343614938731665", "12788726 201 16589733354647739603", "13544653 18 17632302271648129945", "13583140 156 18341879771946102594", "13760787 5 16415478259389186768", "13911987 19 17273119418536170144", "14294032 229 17750233622256206157", "14386348 63 18273500082635979119", "14910302 57 18261951839047901126", "15375358 24 18201994434671011584", "15961568 22 18115588291929084308", "16752209 62 17967816080353622259", "17349148 13 16877657967871929562", "17818456 19 17461137878053847104", "17870717 6 18338527365113907879", "18186145 218 18341898458879179401", "19433438 15 16805318868871757685", "200 152 16630525102909650245", "20511986 3 16588295120909317468", "20600515 1 18260534632873950541", "20645477 70 17489301967462742620", "20871999 31 18113903771236513855", "21033648 29 18201430381185568232", "21033650 10 17968672514054420456", "21065201 7 18334575728797518762", "21728266 224 17822836671848414643", "22393880 68 18410577245238026502", "23175994 123 17988926686796291377", "23402539 116 18114450215345844941", "23557571 272 18409731767956185933", "23559900 14 18338237059758153134", "2838139 119 14419232363572112527", "341906 21 18114176428408242268", "34797466 226 18410298050909756796", "474 4 15337402788118717490", "5104073 3 17418103070510705626", "5283173 99 18341325587762911369", "573450 72 17603575335686223065", "59755656 520 18196104248577572497" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43951, 10, -2 }, { 1211, 10, -2 }, { 219, 10, -2 }, { 205, 10, -2 }, { 357, 10, -2 }, { 1, 10, -2 }, { 5, 10, -2 }, { 89, 10, -2 }, { 211, 10, -2 }, { -456, 10, -2 }, { 11, 10, -2 }, { 403, 10, -2 }, { -5, 10, -2 }, { 252, 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 { 907491, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2564, 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 { 1, 4, 5, 7, 9, 3, 6, 8, 10, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "10 0.09", "11 0.12", "12 0.54", "13 0.08", "14 0.18", "15 0.08", "16 -0.15", "17 0.18", "18 0.18", "19 -0.15", "2 -0.18", "20 0.18", "21 0.18", "22 -0.15", "23 0.37", "24 0.15", "25 0.15", "26 0.15", "27 0.45", "28 0.45", "3 -0.18", "4 -0.18", "5 -0.18", "6 -0.53", "7 -0.53", "8 -0.57", "9 -0.55" } }, { 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 { 3, 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 { "6", "1 6 donor", "1 7 donor", "1 8 acceptor", "1 9 donor", "6 10 13 14 17 18 19 rings", "6 11 15 16 20 21 22 rings" } } }, count { heavy-atom 22, 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 19 } } }