PC-Compounds ::= { { id { id cid 21914136 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { cl, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 11, 11, 12, 13 }, aid2 { 12, 10, 5, 8, 17, 10, 21, 22, 6, 10, 14, 7, 15, 16, 8, 9, 11, 12, 18, 13, 19, 13, 20 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 10, below 14, 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 }, conformers { { x { { 42492, 10, -4 }, { -24744, 10, -4 }, { -10724, 10, -4 }, { -39561, 10, -4 }, { -18678, 10, -4 }, { -8798, 10, -4 }, { 4037, 10, -4 }, { 2239, 10, -4 }, { 16318, 10, -4 }, { -27792, 10, -4 }, { 12868, 10, -4 }, { 27025, 10, -4 }, { 25319, 10, -4 }, { -24663, 10, -4 }, { -7854, 10, -4 }, { -11605, 10, -4 }, { -14533, 10, -4 }, { 17508, 10, -4 }, { 11641, 10, -4 }, { 33705, 10, -4 }, { -41767, 10, -4 }, { -46501, 10, -4 } }, y { { 9657, 10, -4 }, { -4792, 10, -4 }, { -11507, 10, -4 }, { 7515, 10, -4 }, { 701, 10, -4 }, { 12616, 10, -4 }, { 5867, 10, -4 }, { -798, 10, -3 }, { 11563, 10, -4 }, { 704, 10, -4 }, { -1649, 10, -3 }, { 3039, 10, -4 }, { -10893, 10, -4 }, { 972, 10, -4 }, { 1712, 10, -3 }, { 20281, 10, -4 }, { -20756, 10, -4 }, { 2235, 10, -3 }, { -27266, 10, -4 }, { -17511, 10, -4 }, { 12088, 10, -4 }, { 8238, 10, -4 } }, z { { -5766, 10, -4 }, { -14889, 10, -4 }, { 7257, 10, -4 }, { -2304, 10, -4 }, { 7569, 10, -4 }, { 7227, 10, -4 }, { 3527, 10, -4 }, { 3685, 10, -4 }, { 656, 10, -4 }, { -4333, 10, -4 }, { 1222, 10, -4 }, { -208, 10, -3 }, { -1773, 10, -4 }, { 16751, 10, -4 }, { 17167, 10, -4 }, { -61, 10, -4 }, { 5872, 10, -4 }, { 616, 10, -4 }, { 1554, 10, -4 }, { -3814, 10, -4 }, { 6485, 10, -4 }, { -967, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "014E621800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 433049, 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 { 30536, 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 { "11031198 65 18334862705569183375", "11401426 45 18272083912007472360", "11471102 20 18409165480870918549", "11543360 7 16200158746134203408", "11769659 78 14332860257252501116", "12138202 97 17895474833690331082", "12251169 10 7781513711380635312", "12897270 3 18341895203262242328", "12932764 1 17632857507834831257", "13380535 76 18408608071794788754", "13581323 91 13912327888597372513", "14576447 43 18058998605520378319", "14911166 2 18412550929039593604", "14943859 89 16515401880358473121", "14993402 34 17561083613645865932", "15219456 202 18113627784663719531", "15775835 57 18412826888792908757", "16945 1 18412832399541813642", "17844478 74 17894922810629284033", "18186145 218 18113898208831976247", "200 152 17989204841536155660", "20201158 50 18409451379695605666", "20281407 28 12823296809841595748", "20645477 70 18340207379947135271", "20871999 31 17988632030696493439", "21119208 17 17775004587313929325", "21293036 1 18410012160479461380", "21499 59 18335986453955886606", "21501502 16 18196376922665075112", "228727 97 18059863847977437872", "23402539 116 18114453526612707932", "23402655 69 18340482279766557781", "23552423 10 18196094335033449850", "23559900 14 18270689783452237756", "25 1 18333729104696275621", "2748010 2 17908429395984993408", "353137 74 18335417920202355441", "4047638 21 17676490523018769869", "528886 8 18410011048156791546", "63268167 104 18411420583403652376", "8030462 33 18272377451257147792" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25357, 10, -2 }, { 601, 10, -2 }, { 145, 10, -2 }, { 92, 10, -2 }, { 46, 10, -2 }, { 25, 10, -2 }, { 15, 10, -2 }, { -168, 10, -2 }, { 185, 10, -2 }, { 6, 10, -1 }, { -13, 10, -2 }, { -45, 10, -2 }, { 2, 10, -2 }, { -21, 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 { 539409, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1433, 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 { 1, 6, 2, 4, 5, 3 } } } } }, 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 -0.18", "10 0.57", "11 -0.15", "12 0.18", "13 -0.15", "17 0.4", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.37", "22 0.37", "3 -0.87", "4 -0.8", "5 0.43", "6 0.14", "7 -0.14", "8 0.1", "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 { 16, 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 { "6", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "5 3 5 6 7 8 rings", "6 7 8 9 11 12 13 rings" } } }, count { heavy-atom 13, 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 } } }