PC-Compounds ::= { { id { id cid 4201 }, 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 }, element { o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, h, h, 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, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13 }, aid2 { 4, 30, 10, 11, 12, 12, 15, 14, 15, 14, 27, 28, 15, 29, 8, 9, 16, 17, 10, 18, 19, 11, 20, 21, 22, 23, 24, 25, 13, 14, 26 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 27, 28, 29, 30 }, conformers { { x { { -39714, 10, -4 }, { 14255, 10, -4 }, { -6244, 10, -4 }, { -25918, 10, -4 }, { -25007, 10, -4 }, { -26363, 10, -4 }, { 41965, 10, -4 }, { 33505, 10, -4 }, { 33217, 10, -4 }, { 22046, 10, -4 }, { 21762, 10, -4 }, { 815, 10, -4 }, { -5489, 10, -4 }, { -18877, 10, -4 }, { -19954, 10, -4 }, { 47232, 10, -4 }, { 49597, 10, -4 }, { 29418, 10, -4 }, { 39801, 10, -4 }, { 39327, 10, -4 }, { 29123, 10, -4 }, { 15915, 10, -4 }, { 25971, 10, -4 }, { 25902, 10, -4 }, { 15667, 10, -4 }, { 693, 10, -4 }, { -19544, 10, -4 }, { -35068, 10, -4 }, { -19564, 10, -4 }, { -42687, 10, -4 } }, y { { 468, 10, -4 }, { -2076, 10, -4 }, { -12585, 10, -4 }, { 684, 10, -4 }, { 2476, 10, -3 }, { -22928, 10, -4 }, { 1557, 10, -4 }, { -9312, 10, -4 }, { 1324, 10, -3 }, { -13715, 10, -4 }, { 8481, 10, -4 }, { -1536, 10, -4 }, { 1196, 10, -3 }, { 12635, 10, -4 }, { -11633, 10, -4 }, { -2646, 10, -4 }, { 5112, 10, -4 }, { -5454, 10, -4 }, { -17924, 10, -4 }, { 20558, 10, -4 }, { 18316, 10, -4 }, { -20985, 10, -4 }, { -18826, 10, -4 }, { 4336, 10, -4 }, { 17006, 10, -4 }, { 20819, 10, -4 }, { 33273, 10, -4 }, { 25047, 10, -4 }, { -30461, 10, -4 }, { 1757, 10, -4 } }, z { { -236, 10, -3 }, { 3469, 10, -4 }, { 2517, 10, -4 }, { -959, 10, -4 }, { -3524, 10, -4 }, { 16, 10, -2 }, { -3181, 10, -4 }, { -9788, 10, -4 }, { 1334, 10, -4 }, { -708, 10, -4 }, { 10239, 10, -4 }, { 2026, 10, -4 }, { -111, 10, -4 }, { -1559, 10, -4 }, { 1005, 10, -4 }, { 5473, 10, -4 }, { -10191, 10, -4 }, { -19213, 10, -4 }, { -12281, 10, -4 }, { 6733, 10, -4 }, { -7489, 10, -4 }, { -6158, 10, -4 }, { 8165, 10, -4 }, { 19524, 10, -4 }, { 13365, 10, -4 }, { -888, 10, -4 }, { -3897, 10, -4 }, { -4577, 10, -4 }, { 3126, 10, -4 }, { 6813, 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 "0000106900000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 395626, 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 { 30446, 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 18412822495410915664", "10922523 26 18272371983911395140", "11132069 177 18337666520238979496", "12173636 292 18264202505032613237", "12500047 106 18336824174167938388", "12932764 1 18334581204896541594", "13296908 3 18341051916599014818", "13380535 21 18339931424150631714", "14325111 11 18338515244536856600", "15219456 202 18272652376524731010", "15279308 100 18339079264095338300", "15375462 6 18341332287974592606", "15775835 57 18115311046935093872", "16945 1 18336256894998031505", "17834074 16 18342179968437291166", "17844478 74 18339368568512560618", "18175812 5 18272089439218906326", "18186145 218 18198906907373430504", "200 152 17274820259469622910", "20201158 50 18273498953244261630", "20279233 1 18272651255591137658", "20510252 161 18341894052622912185", "20645477 56 18408887299986814137", "20645477 70 17346321458228131326", "20871998 184 18271528692852986687", "21501502 16 18337105670804095210", "22802520 49 18343867697342615920", "23402539 116 18261664982846193022", "23402655 69 18272647905158184676", "23557571 272 18339369676608939142", "23559900 14 18340765954009090886", "2748010 2 18341043103214989850", "2871803 45 18338512040338591430", "4028521 119 18261666004779390877", "474 4 16806180993847699644", "58051976 378 18411976992475355172", "6049 1 18201439211632956760", "6333449 129 18410855460138717847", "69090 78 18272365373782893607", "7364860 26 18196655322482553608", "77492 1 17167577189863211688", "81228 2 18261673765827460233", "8809292 202 18409733979948798058", "93112 12 18411420587978142460", "9709674 26 18342461413302011654" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27792, 10, -2 }, { 687, 10, -2 }, { 203, 10, -2 }, { 77, 10, -2 }, { 169, 10, -2 }, { 11, 10, -2 }, { 1, 10, -2 }, { 17, 10, -2 }, { -103, 10, -2 }, { -129, 10, -2 }, { -7, 10, -2 }, { 4, 10, -1 }, { 3, 10, -2 }, { 68, 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 { 577204, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1543, 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 "2010.05.05" }, value ivec { 3, 2, 4, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.38", "10 0.37", "11 0.37", "12 0.49", "13 -0.14", "14 0.2", "15 0.71", "2 -0.79", "26 0.15", "27 0.4", "28 0.4", "29 0.4", "3 -0.66", "30 0.4", "4 -0.17", "5 -0.9", "6 -0.85" } }, { 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 { 22, 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 5 cation", "1 5 donor", "1 6 donor", "4 3 4 6 15 cation", "6 2 7 8 9 10 11 rings", "6 3 4 12 13 14 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 4 } } }