PC-Compounds ::= { { id { id cid 5370623 }, 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 { 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11 }, aid2 { 2, 3, 4, 5, 12, 13, 6, 7, 10, 14, 15, 16, 17, 8, 18, 9, 19, 11, 20, 11, 21, 22, 23, 24, 25 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 1, ltop 2, lbottom 3, right 4, rtop 10, rbottom 14, parity same, type planar } }, 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 { { -11435, 10, -4 }, { -18128, 10, -4 }, { 3332, 10, -4 }, { -17837, 10, -4 }, { -22179, 10, -4 }, { 10899, 10, -4 }, { 9158, 10, -4 }, { 24811, 10, -4 }, { 23072, 10, -4 }, { -32592, 10, -4 }, { 30897, 10, -4 }, { -11433, 10, -4 }, { -26962, 10, -4 }, { -11962, 10, -4 }, { -13461, 10, -4 }, { -27273, 10, -4 }, { -2902, 10, -3 }, { 627, 10, -3 }, { 3174, 10, -4 }, { 30906, 10, -4 }, { 27813, 10, -4 }, { -3844, 10, -3 }, { -35822, 10, -4 }, { -34996, 10, -4 }, { 4173, 10, -3 } }, y { { 1637, 10, -4 }, { -8636, 10, -4 }, { 1029, 10, -4 }, { 11448, 10, -4 }, { -21054, 10, -4 }, { 7907, 10, -4 }, { -6399, 10, -4 }, { 7338, 10, -4 }, { -6969, 10, -4 }, { 138, 10, -2 }, { -1, 10, -2 }, { -11546, 10, -4 }, { -4355, 10, -4 }, { 18507, 10, -4 }, { -26132, 10, -4 }, { -28147, 10, -4 }, { -18574, 10, -4 }, { 13726, 10, -4 }, { -11777, 10, -4 }, { 12684, 10, -4 }, { -12756, 10, -4 }, { 6068, 10, -4 }, { 14092, 10, -4 }, { 23443, 10, -4 }, { -543, 10, -4 } }, z { { 1296, 10, -4 }, { 10131, 10, -4 }, { 417, 10, -4 }, { -5368, 10, -4 }, { 23, 10, -2 }, { 9715, 10, -4 }, { -9677, 10, -4 }, { 8886, 10, -4 }, { -10504, 10, -4 }, { -5974, 10, -4 }, { -1222, 10, -4 }, { 18323, 10, -4 }, { 15003, 10, -4 }, { -11233, 10, -4 }, { -1948, 10, -4 }, { 8904, 10, -4 }, { -5883, 10, -4 }, { 17637, 10, -4 }, { -16979, 10, -4 }, { 16114, 10, -4 }, { -18377, 10, -4 }, { -941, 10, -4 }, { -1643, 10, -3 }, { -1395, 10, -4 }, { -1866, 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 "0051F2FF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 264091, 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 { "12138202 97 18408597046339225543", "124424 183 18342452587428716842", "12500047 106 18334008359285833022", "12716758 59 18335141942773032747", "12932741 1 18272374169727988788", "12932764 1 18335431174560932866", "13538477 17 16732991933361256985", "15219456 202 18272651276670289864", "15775835 57 16588313756329309604", "15852999 172 18340478963714156159", "16945 1 18271536277680542792", "17844478 74 18271535315317789706", "18186145 218 18197494026668981429", "18380122 1 18055352693423335882", "18534176 82 18410294709340511933", "20201158 50 18131070385676710678", "20279233 1 18272088292557557642", "20715346 28 18202280350934076128", "21930827 45 18335417946156554585", "23402539 116 18264752308096260237", "23402655 69 17488451988966551125", "23557571 272 18336274543082324628", "23559900 14 18339362951724219238", "25 1 17984705515454245557", "2748010 2 18060138786230019700", "276578 36 17750798731786632673", "29004967 10 17846509123045572746", "3248919 1 17989490705869216240", "5084963 1 18270688691533181274", "6333449 129 18409446986239363485", "77492 1 16515404079434281265", "8030462 33 17167860910796679402", "81228 2 18188493592145571579", "88987 49 18186518817100037988" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22637, 10, -2 }, { 484, 10, -2 }, { 157, 10, -2 }, { 112, 10, -2 }, { 4, 10, -2 }, { 5, 10, -1 }, { -2, 10, -2 }, { -59, 10, -2 }, { 4, 10, -1 }, { -148, 10, -2 }, { -1, 10, -2 }, { 25, 10, -2 }, { 2, 10, -2 }, { 101, 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 { 458895, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1293, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 7, 5, 3, 2, 6, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.17", "10 0.14", "11 -0.15", "14 0.15", "18 0.15", "19 0.15", "2 0.14", "20 0.15", "21 0.15", "25 0.15", "3 0.03", "4 -0.29", "6 -0.15", "7 -0.15", "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 { 2, 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 10 hydrophobe", "1 5 hydrophobe", "6 3 6 7 8 9 11 rings" } } }, count { heavy-atom 11, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }