PC-Compounds ::= { { id { id cid 4826 }, 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 { n, n, n, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 17, 18 }, aid2 { 7, 12, 12, 13, 32, 12, 16, 33, 17, 18, 16, 7, 8, 9, 10, 11, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 14, 15, 17, 34, 18, 35, 36, 37 }, order { single, double, single, single, single, single, single, single, double, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 11, below 19, 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 { { 9001, 10, -4 }, { -11684, 10, -4 }, { 9253, 10, -4 }, { -40949, 10, -4 }, { -2905, 10, -4 }, { 29909, 10, -4 }, { 23668, 10, -4 }, { 24309, 10, -4 }, { 27042, 10, -4 }, { 45216, 10, -4 }, { 28537, 10, -4 }, { 2125, 10, -4 }, { -2152, 10, -3 }, { -34593, 10, -4 }, { -18115, 10, -4 }, { 2685, 10, -4 }, { -4386, 10, -3 }, { -2812, 10, -3 }, { 26914, 10, -4 }, { 29197, 10, -4 }, { 25903, 10, -4 }, { 13571, 10, -4 }, { 30945, 10, -4 }, { 16299, 10, -4 }, { 31795, 10, -4 }, { 47885, 10, -4 }, { 50009, 10, -4 }, { 49679, 10, -4 }, { 39368, 10, -4 }, { 2596, 10, -3 }, { 23999, 10, -4 }, { -15702, 10, -4 }, { 19027, 10, -4 }, { -37581, 10, -4 }, { -8212, 10, -4 }, { -54206, 10, -4 }, { -26021, 10, -4 } }, y { { 1186, 10, -4 }, { -10828, 10, -4 }, { -22135, 10, -4 }, { 19101, 10, -4 }, { -41128, 10, -4 }, { 12526, 10, -4 }, { -124, 10, -4 }, { 15131, 10, -4 }, { 24914, 10, -4 }, { 10974, 10, -4 }, { -3274, 10, -4 }, { -9674, 10, -4 }, { -774, 10, -4 }, { -3268, 10, -4 }, { 1161, 10, -3 }, { -32294, 10, -4 }, { 6921, 10, -4 }, { 21134, 10, -4 }, { -8128, 10, -4 }, { 23741, 10, -4 }, { 645, 10, -3 }, { 17219, 10, -4 }, { 33996, 10, -4 }, { 26428, 10, -4 }, { 24219, 10, -4 }, { 1934, 10, -4 }, { 10428, 10, -4 }, { 19513, 10, -4 }, { -4743, 10, -4 }, { 4707, 10, -4 }, { -12396, 10, -4 }, { -19949, 10, -4 }, { -23116, 10, -4 }, { -12826, 10, -4 }, { 14081, 10, -4 }, { 5502, 10, -4 }, { 30945, 10, -4 } }, z { { 4069, 10, -4 }, { 2578, 10, -4 }, { 1555, 10, -4 }, { -1392, 10, -4 }, { -9306, 10, -4 }, { -3049, 10, -4 }, { 3597, 10, -4 }, { -17159, 10, -4 }, { 5712, 10, -4 }, { -4106, 10, -4 }, { 17736, 10, -4 }, { 3056, 10, -4 }, { 1242, 10, -4 }, { 5213, 10, -4 }, { -4039, 10, -4 }, { -4271, 10, -4 }, { 3701, 10, -4 }, { -514, 10, -3 }, { -3154, 10, -4 }, { -2186, 10, -3 }, { -2365, 10, -3 }, { -16936, 10, -4 }, { 961, 10, -4 }, { 7213, 10, -4 }, { 15548, 10, -4 }, { -9691, 10, -4 }, { 572, 10, -3 }, { -9341, 10, -4 }, { 18039, 10, -4 }, { 24772, 10, -4 }, { 21739, 10, -4 }, { 4576, 10, -4 }, { 3949, 10, -4 }, { 9383, 10, -4 }, { -7609, 10, -4 }, { 6647, 10, -4 }, { -9272, 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 "000012DA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 743817, 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 { 35555, 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 { "10608611 8 18190176781133716869", "11833330 49 17619058877509287515", "12173636 292 18339920540698196613", "12500047 106 18269557294542953412", "13681431 1 17554337907925385583", "14123255 52 18411135874390674000", "14415576 193 18336266743252604553", "14648413 74 18049161073302414779", "15502722 9 18268996384329979399", "15775835 57 18261112997538466760", "17134986 127 18411420609379281854", "17539 30 17768524246216423758", "18186145 218 18060143166885964112", "20233049 118 18410012148143841952", "20645476 183 18336547221849786530", "20645477 56 18198067074127237616", "20671657 1 18269558230402718767", "21524375 3 18334296491356260122", "22620623 9 17697337444213174678", "23557571 272 17697047190460453892", "23558518 356 17757550034050433880", "23559900 14 18122620553377004435", "23598291 2 18042105683402188770", "2637199 183 18187939386624388300", "298252 57 18335425698730740882", "3060560 45 18410014295516070798", "458136 41 18270415896928293915", "633830 44 17918278653532525569", "7097593 13 17678435507506793354", "7164475 11 18052524767145646598", "7364860 26 18194967344278598151", "7808743 9 18122061181110878464", "7832392 63 18263641943507983528", "81228 2 17618780701077971026", "84936 31 17985535655175536311", "9925002 15 17545612609265511159" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34553, 10, -2 }, { 765, 10, -2 }, { 352, 10, -2 }, { 112, 10, -2 }, { 22, 10, -1 }, { 398, 10, -2 }, { 1, 10, -2 }, { -601, 10, -2 }, { 46, 10, -2 }, { 2, 10, -1 }, { -122, 10, -2 }, { -92, 10, -2 }, { -3, 10, -2 }, { -25, 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 { 697687, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1952, 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 { 2, 53, 68, 29, 25, 32, 39, 3, 59, 8, 50, 38, 65, 44, 66, 17, 14, 55, 58, 37, 40, 30, 43, 49, 18, 41, 12, 63, 46, 45, 13, 26, 34, 60, 35, 21, 64, 31, 67, 33, 47, 48, 52, 27, 36, 9, 11, 57, 1, 15, 10, 28, 54, 51, 7, 69, 61, 56, 42, 62, 4, 24, 6, 20, 19, 23, 16, 5, 22 } } } } }, 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 -0.7", "12 0.55", "13 0.1", "14 -0.15", "15 -0.15", "16 0.62", "17 0.16", "18 0.16", "2 -0.55", "3 -0.51", "32 0.4", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.62", "5 -0.56", "7 0.25" } }, { 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 { 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 2 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "4 1 2 3 12 cation", "4 6 8 9 10 hydrophobe", "6 4 13 14 15 17 18 rings" } } }, count { heavy-atom 18, 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 5 } } }