PC-Compounds ::= { { id { id cid 43417169 }, 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 }, element { o, o, o, n, 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, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 6, 31, 15, 20, 12, 7, 12, 23, 6, 7, 8, 10, 21, 9, 13, 22, 14, 24, 25, 26, 27, 12, 15, 16, 14, 28, 29, 17, 18, 30, 19, 32, 19, 33, 34, 35, 36, 37 }, order { single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 5, bottom 10, below 21, parity any, 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, 33, 34, 35, 36, 37 }, conformers { { x { { 36259, 10, -4 }, { -28478, 10, -4 }, { -7582, 10, -4 }, { 4228, 10, -4 }, { 27991, 10, -4 }, { 25274, 10, -4 }, { 1765, 10, -3 }, { 41146, 10, -4 }, { 20464, 10, -4 }, { 22966, 10, -4 }, { -1986, 10, -3 }, { -7321, 10, -4 }, { 43958, 10, -4 }, { 33618, 10, -4 }, { -3002, 10, -3 }, { -21637, 10, -4 }, { -41957, 10, -4 }, { -33573, 10, -4 }, { -43735, 10, -4 }, { -39392, 10, -4 }, { 16785, 10, -4 }, { 49386, 10, -4 }, { 2645, 10, -4 }, { 13082, 10, -4 }, { 31836, 10, -4 }, { 1447, 10, -3 }, { 21053, 10, -4 }, { 54196, 10, -4 }, { 35826, 10, -4 }, { -13839, 10, -4 }, { 34114, 10, -4 }, { -50287, 10, -4 }, { -34961, 10, -4 }, { -53026, 10, -4 }, { -36441, 10, -4 }, { -48333, 10, -4 }, { -41344, 10, -4 } }, y { { 26858, 10, -4 }, { -14463, 10, -4 }, { -19083, 10, -4 }, { 261, 10, -4 }, { 4386, 10, -4 }, { 18643, 10, -4 }, { -4248, 10, -4 }, { -244, 10, -4 }, { -17511, 10, -4 }, { 20637, 10, -4 }, { 333, 10, -4 }, { -7042, 10, -4 }, { -13507, 10, -4 }, { -22141, 10, -4 }, { -3607, 10, -4 }, { 11474, 10, -4 }, { 3591, 10, -4 }, { 18676, 10, -4 }, { 14733, 10, -4 }, { -17747, 10, -4 }, { 22632, 10, -4 }, { 6213, 10, -4 }, { 9922, 10, -4 }, { -24818, 10, -4 }, { 17775, 10, -4 }, { 14733, 10, -4 }, { 31194, 10, -4 }, { -17122, 10, -4 }, { -32464, 10, -4 }, { 14651, 10, -4 }, { 36042, 10, -4 }, { 1138, 10, -4 }, { 27345, 10, -4 }, { 20346, 10, -4 }, { -26616, 10, -4 }, { -20484, 10, -4 }, { -9803, 10, -4 } }, z { { 759, 10, -4 }, { 11645, 10, -4 }, { -8822, 10, -4 }, { -2747, 10, -4 }, { 1284, 10, -4 }, { 4845, 10, -4 }, { -2336, 10, -4 }, { 1625, 10, -4 }, { -5617, 10, -4 }, { 19844, 10, -4 }, { -5157, 10, -4 }, { -5842, 10, -4 }, { -1659, 10, -4 }, { -5276, 10, -4 }, { 355, 10, -3 }, { -13361, 10, -4 }, { 4053, 10, -4 }, { -12855, 10, -4 }, { -4151, 10, -4 }, { 20218, 10, -4 }, { -768, 10, -4 }, { 454, 10, -3 }, { -87, 10, -4 }, { -8574, 10, -4 }, { 25611, 10, -4 }, { 2342, 10, -3 }, { 22052, 10, -4 }, { -1367, 10, -4 }, { -7833, 10, -4 }, { -20238, 10, -4 }, { 3133, 10, -4 }, { 10549, 10, -4 }, { -19249, 10, -4 }, { -377, 10, -3 }, { 25923, 10, -4 }, { 14513, 10, -4 }, { 27503, 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 "02967E5100000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 749273, 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 { 35523, 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 { "10165383 225 17910971449588569072", "10366900 7 18333729096248999807", "10608611 8 18409163307448713924", "11045977 3 18335143059875869415", "11370993 144 18339093588038000713", "11405975 8 18334575715764735649", "11545043 162 18041003929310678923", "11552529 35 18129107886698028091", "11595378 159 16009023934954002333", "11615757 297 17846780715038823563", "12236239 1 16343415120949263535", "12403259 415 18260825948205870253", "12500047 106 17895473609946307495", "12507557 5 18130783443148694402", "12507560 40 18335706069695101655", "13134695 92 17774709867264765104", "13583140 156 18410013217247722799", "13675066 3 18408042909489994326", "14866123 147 16394653161489083930", "151778 21 18269842080575920064", "15295992 7 18342454816374435729", "15653759 3 18186522081291000663", "15806764 133 18269012928375010502", "17349148 13 16486967371534743431", "18186145 218 17989488515351531798", "18219364 16 18272371987905798867", "192875 21 17274816913653247953", "20645477 70 18058446513196997014", "20681677 76 18410006658942957447", "21033648 29 18339348704426291409", "21065198 57 18334859394091447255", "21065199 12 18334017223982157619", "21065201 7 17676205753918272403", "21792961 116 18265346019280929134", "22122407 14 17560538230852634225", "22943178 12 18334576841162347791", "23175994 123 18128261090576293790", "23557571 272 18041282149123996753", "23559900 14 18040720242441537575", "23598288 3 14201941377578966095", "2838139 119 17201919233642121649", "49207404 50 18336830895675471609", "5104073 3 18334577940515688296", "5252454 2 17914619607689457464", "5895379 119 13542474184631809938", "602551 16 17386011680016800682", "6049 1 18335144188977534077", "7615 1 16200143318015317497", "9709674 26 18335419067169496631", "9971528 1 17274534327018446694" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 389, 10, 0 }, { 969, 10, -2 }, { 26, 10, -1 }, { 14, 10, -1 }, { 135, 10, -2 }, { 53, 10, -2 }, { -63, 10, -2 }, { 44, 10, -2 }, { -105, 10, -2 }, { -134, 10, -2 }, { -4, 10, -1 }, { 104, 10, -2 }, { 9, 10, -2 }, { 266, 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 { 828984, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2159, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 28, 18, 22, 29, 12, 11, 16, 26, 2, 13, 30, 10, 20, 1, 21, 27, 6, 25, 23, 8, 15, 24, 31, 4, 19, 9, 14, 5, 7, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.68", "11 0.09", "12 0.54", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.28", "22 0.15", "23 0.37", "24 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.4", "32 0.15", "33 0.15", "34 0.15", "4 -0.55", "5 -0.14", "6 0.42", "7 0.12", "8 -0.15", "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 { 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "6 11 15 16 17 18 19 rings", "6 5 7 8 9 13 14 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }