PC-Compounds ::= { { id { id cid 67474625 }, 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 }, element { cl, f, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14 }, aid2 { 15, 7, 5, 6, 5, 8, 9, 7, 10, 14, 11, 12, 16, 13, 17, 11, 18, 19, 15, 20, 15, 21, 22, 23, 24 }, order { single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { -51207, 10, -4 }, { 7163, 10, -4 }, { 14856, 10, -4 }, { -6265, 10, -4 }, { 8149, 10, -4 }, { 28351, 10, -4 }, { 1427, 10, -3 }, { -13754, 10, -4 }, { -12675, 10, -4 }, { 35419, 10, -4 }, { 28168, 10, -4 }, { -27649, 10, -4 }, { -26571, 10, -4 }, { 35805, 10, -4 }, { -34058, 10, -4 }, { -895, 10, -3 }, { -7009, 10, -4 }, { 46264, 10, -4 }, { 33336, 10, -4 }, { -33356, 10, -4 }, { -31432, 10, -4 }, { 42088, 10, -4 }, { 28916, 10, -4 }, { 42127, 10, -4 } }, y { { 4005, 10, -4 }, { -2453, 10, -3 }, { 10501, 10, -4 }, { 154, 10, -4 }, { -1074, 10, -4 }, { 971, 10, -3 }, { -13338, 10, -4 }, { -6909, 10, -4 }, { 8406, 10, -4 }, { -2049, 10, -4 }, { -13749, 10, -4 }, { -5719, 10, -4 }, { 9597, 10, -4 }, { 2246, 10, -3 }, { 2536, 10, -4 }, { -1335, 10, -3 }, { 13963, 10, -4 }, { -2244, 10, -4 }, { -23171, 10, -4 }, { -11271, 10, -4 }, { 16059, 10, -4 }, { 21743, 10, -4 }, { 30859, 10, -4 }, { 24672, 10, -4 } }, z { { -571, 10, -4 }, { 4073, 10, -4 }, { -178, 10, -3 }, { -1, 10, -4 }, { 167, 10, -4 }, { -1686, 10, -4 }, { 2192, 10, -4 }, { -9414, 10, -4 }, { 924, 10, -3 }, { 255, 10, -4 }, { 2223, 10, -4 }, { -9589, 10, -4 }, { 9066, 10, -4 }, { -3825, 10, -4 }, { -349, 10, -4 }, { -16743, 10, -4 }, { 16676, 10, -4 }, { 258, 10, -4 }, { 3778, 10, -4 }, { -1699, 10, -3 }, { 1633, 10, -3 }, { -1276, 10, -3 }, { -5208, 10, -4 }, { 4832, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040594C100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 397956, 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 { 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 { "11471102 20 18335417945971853844", "12236239 1 18202562864971034461", "13221675 6 18060700589453592071", "13538477 17 18060128860560748175", "13760787 19 18342737446950517759", "13760787 5 18272366460989738261", "14144814 61 18272369741622000833", "14251717 144 18409165489408144610", "14897335 6 18339078302154409272", "15279307 12 18272366468941863183", "15342168 16 17969791962815123916", "15669948 3 17632289116447950895", "15775835 57 18342460365139931204", "16945 1 18335138640254502834", "17834072 33 18411695513551921375", "1813 80 18052545370388563358", "18175812 5 17313391140183112311", "18186145 218 18409445899433296300", "19026448 4 17821730512159740589", "19422 9 18202001023224911079", "200 152 18342170042983965985", "20279233 1 16877947122292363289", "204376 136 18188213229296455900", "20559304 39 18130504137241101634", "20645476 183 18200592613681306391", "20645477 70 18337670824075908335", "21267235 1 18343028756859101519", "21499 59 18335984280565369204", "21524375 3 18340205293104257856", "21639500 275 18335973259663599916", "2255824 54 18409168775501556002", "22854114 111 18409449184898869008", "23048698 100 18411983546453056457", "23402539 116 16988270998469816717", "23402655 69 18341612603099377061", "23557571 272 15626225693484302120", "23598291 2 18128833944571390224", "25 1 18336264630366084820", "2748010 2 18190195657546631394", "4340502 62 18113341912458188523", "474 4 18335423525351155752", "5104073 3 18409729582076042675", "537710 114 18131632283674582289", "57096353 35 18201431544942214773", "633830 44 18413113870023201076", "7364860 26 18129945576981938926", "77492 1 18202561765459393687", "8272917 22 18339083662358172671", "9981440 41 17623836234674317064" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29831, 10, -2 }, { 783, 10, -2 }, { 179, 10, -2 }, { 87, 10, -2 }, { 461, 10, -2 }, { 14, 10, -2 }, { -2, 10, -2 }, { -232, 10, -2 }, { -52, 10, -2 }, { -185, 10, -2 }, { 7, 10, -2 }, { 38, 10, -2 }, { -2, 10, -2 }, { -83, 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 { 638776, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1684, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2, 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 { "20", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.14", "15 0.18", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.19", "20 0.15", "21 0.15", "3 -0.62", "5 0.31", "6 0.17", "7 0.19", "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 { 1, 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 3 acceptor", "6 3 5 6 7 10 11 rings", "6 4 8 9 12 13 15 rings" } } }, count { heavy-atom 15, 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 1 } } }