PC-Compounds ::= { { id { id cid 608030 }, 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 }, element { s, n, n, n, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 13, 13, 13 }, aid2 { 11, 13, 7, 10, 15, 10, 11, 10, 12, 11, 12, 12, 22, 23, 8, 9, 14, 16, 17, 18, 19, 20, 21, 24, 25, 26 }, order { single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -20133, 10, -4 }, { 17532, 10, -4 }, { -446, 10, -4 }, { -4276, 10, -4 }, { -22875, 10, -4 }, { -26309, 10, -4 }, { 27356, 10, -4 }, { 28729, 10, -4 }, { 40644, 10, -4 }, { 3869, 10, -4 }, { -13803, 10, -4 }, { -17385, 10, -4 }, { -12903, 10, -4 }, { 24257, 10, -4 }, { 20626, 10, -4 }, { 19338, 10, -4 }, { 36319, 10, -4 }, { 3169, 10, -3 }, { 39546, 10, -4 }, { 48207, 10, -4 }, { 44433, 10, -4 }, { -22632, 10, -4 }, { -3627, 10, -3 }, { -1637, 10, -3 }, { -15967, 10, -4 }, { -1987, 10, -4 } }, y { { 2337, 10, -3 }, { -8921, 10, -4 }, { 5778, 10, -4 }, { -17353, 10, -4 }, { -2551, 10, -4 }, { -25202, 10, -4 }, { 1457, 10, -4 }, { 9911, 10, -4 }, { -4884, 10, -4 }, { -677, 10, -3 }, { 7117, 10, -4 }, { -14516, 10, -4 }, { 32565, 10, -4 }, { 7871, 10, -4 }, { -18228, 10, -4 }, { 14897, 10, -4 }, { 17687, 10, -4 }, { 379, 10, -3 }, { -10953, 10, -4 }, { 2786, 10, -4 }, { -11439, 10, -4 }, { -34395, 10, -4 }, { -23535, 10, -4 }, { 42926, 10, -4 }, { 28211, 10, -4 }, { 32549, 10, -4 } }, z { { 7098, 10, -4 }, { -55, 10, -4 }, { 3194, 10, -4 }, { -1913, 10, -4 }, { 1366, 10, -4 }, { -3628, 10, -4 }, { 2217, 10, -4 }, { -10375, 10, -4 }, { 612, 10, -3 }, { 421, 10, -4 }, { 3498, 10, -4 }, { -1279, 10, -4 }, { -6666, 10, -4 }, { 10563, 10, -4 }, { -2613, 10, -4 }, { -12984, 10, -4 }, { -9006, 10, -4 }, { -18972, 10, -4 }, { 15176, 10, -4 }, { 8085, 10, -4 }, { -1803, 10, -4 }, { -5652, 10, -4 }, { -3246, 10, -4 }, { -6298, 10, -4 }, { -16218, 10, -4 }, { -6021, 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 "0009471E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 311119, 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 { 35562, 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 { "1 1 17547573673947195517", "13380535 76 18198338451271649879", "14614273 12 18271526399076387897", "14648413 74 16967460284029618193", "16945 1 18343308071419581627", "20645477 56 18270402685556052904", "20871998 184 18059859497228502847", "21524375 3 18120096082900404337", "2306618 200 17968358092261951468", "23402539 116 18342726413110813255", "23552423 10 17330836232440776111", "23557571 272 18272939357528209012", "23559900 14 17915740878523589218", "23598291 2 18113905944674692502", "2748010 2 18054776549662658009", "305870 269 17903354810293413984", "3071541 250 17763476401481313111", "81228 2 18340777013069713531" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24648, 10, -2 }, { 524, 10, -2 }, { 301, 10, -2 }, { 83, 10, -2 }, { 555, 10, -2 }, { 8, 10, -1 }, { -4, 10, -2 }, { 47, 10, -2 }, { 47, 10, -2 }, { -349, 10, -2 }, { -63, 10, -2 }, { 18, 10, -2 }, { 32, 10, -2 }, { -57, 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 { 477317, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1509, 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, 18, 20, 6, 9, 22, 8, 26, 13, 11, 25, 17, 16, 7, 23, 2, 12, 10, 24, 21, 4, 5, 14, 3, 15, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.33", "10 0.72", "11 0.72", "12 0.72", "13 0.23", "15 0.4", "2 -0.87", "22 0.4", "23 0.4", "3 -0.62", "4 -0.62", "5 -0.62", "6 -0.9", "7 0.37" } }, { 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 { "7", "1 13 hydrophobe", "1 2 donor", "1 6 donor", "3 7 8 9 hydrophobe", "4 2 3 4 10 cation", "4 4 5 6 12 cation", "6 3 4 5 10 11 12 rings" } } }, count { heavy-atom 13, 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 9 } } }