PC-Compounds ::= { { id { id cid 9816447 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16 }, aid2 { 5, 13, 6, 8, 11, 12, 15, 5, 6, 7, 9, 10, 17, 18, 19, 8, 20, 21, 22, 23, 12, 24, 25, 11, 26, 27, 28, 29, 13, 14, 16, 30, 16, 31, 32 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 9, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 10, below 17, 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 }, conformers { { x { { 3726, 10, -4 }, { -32885, 10, -4 }, { 2673, 10, -3 }, { -9656, 10, -4 }, { -7861, 10, -4 }, { -22505, 10, -4 }, { -12963, 10, -4 }, { -28249, 10, -4 }, { 2728, 10, -4 }, { -20044, 10, -4 }, { -33231, 10, -4 }, { 15293, 10, -4 }, { 15024, 10, -4 }, { 26966, 10, -4 }, { 38142, 10, -4 }, { 38787, 10, -4 }, { -6799, 10, -4 }, { -23341, 10, -4 }, { -2342, 10, -3 }, { -8043, 10, -4 }, { -10001, 10, -4 }, { -32501, 10, -4 }, { -31533, 10, -4 }, { 2663, 10, -4 }, { 286, 10, -3 }, { -20066, 10, -4 }, { -19162, 10, -4 }, { -41261, 10, -4 }, { -36026, 10, -4 }, { 2712, 10, -3 }, { 47081, 10, -4 }, { 48202, 10, -4 } }, y { { -14838, 10, -4 }, { 4602, 10, -4 }, { 1376, 10, -3 }, { 6079, 10, -4 }, { -8775, 10, -4 }, { 11427, 10, -4 }, { 7591, 10, -4 }, { 6339, 10, -4 }, { 13863, 10, -4 }, { -17135, 10, -4 }, { -9677, 10, -4 }, { 6476, 10, -4 }, { -7176, 10, -4 }, { -13532, 10, -4 }, { 7247, 10, -4 }, { -625, 10, -3 }, { -9529, 10, -4 }, { 9302, 10, -4 }, { 22297, 10, -4 }, { 62, 10, -4 }, { 17468, 10, -4 }, { 15615, 10, -4 }, { -1736, 10, -4 }, { 15198, 10, -4 }, { 23872, 10, -4 }, { -26636, 10, -4 }, { -19963, 10, -4 }, { -14707, 10, -4 }, { -10431, 10, -4 }, { -24154, 10, -4 }, { 13395, 10, -4 }, { -10995, 10, -4 } }, z { { 64, 10, -4 }, { 296, 10, -4 }, { 2539, 10, -4 }, { 1953, 10, -4 }, { 5956, 10, -4 }, { 8257, 10, -4 }, { -13028, 10, -4 }, { -1364, 10, -3 }, { 6318, 10, -4 }, { 1786, 10, -4 }, { 4096, 10, -4 }, { 2752, 10, -4 }, { 86, 10, -4 }, { -3225, 10, -4 }, { -626, 10, -4 }, { -3582, 10, -4 }, { 16875, 10, -4 }, { 1898, 10, -3 }, { 7023, 10, -4 }, { -1927, 10, -3 }, { -16764, 10, -4 }, { -1766, 10, -3 }, { -20282, 10, -4 }, { 17212, 10, -4 }, { 1843, 10, -4 }, { 727, 10, -3 }, { -8788, 10, -4 }, { -143, 10, -3 }, { 14684, 10, -4 }, { -5514, 10, -4 }, { -739, 10, -4 }, { -6095, 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 "0095C97F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 543608, 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 { 30507, 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 18409444804085117488", "10967382 1 18412547600186809538", "11132069 177 18408881871232119456", "11471102 20 18413668002609184356", "12032990 46 18412552019613127122", "12173636 292 18340207388800625485", "12403814 3 17749112192618643917", "12932764 1 17749388131160840578", "13024252 1 14707211015710875489", "13296908 3 18413110567320041506", "13581323 91 17603586335176563082", "13897977 150 18411417332271729608", "14144814 61 18341614789416741064", "14325111 11 18411420617879539104", "14614273 12 18113612374569104615", "15196674 1 18411703196610090794", "15219456 202 18409447007228935730", "15309172 13 18272940422601327763", "15536298 74 18273217504232254256", "15775835 57 17967813808141556635", "16945 1 18265045847335060899", "17357779 13 18048302638310763447", "17844478 74 18114470010792050889", "18186145 218 18336549322183525428", "19422 9 17846501408883466853", "19868273 293 17385714777580586719", "200 152 17988917877306378247", "20201158 50 18412545388252271750", "20645477 70 18272929375787135342", "21267235 1 18341062864528772042", "21501502 16 18410857689369331706", "2334 1 18339079405702645554", "23402539 116 18201712921456391596", "23402655 69 18272084959452231900", "23463225 33 18410577279781718410", "23557571 272 17821728334073505077", "23559900 14 18411980231418902890", "25 1 18192423070340792245", "2748010 2 18339642351387375842", "2871803 45 18261385710987725803", "474 4 16126660843403270176", "5104073 3 18412266138068569458", "528886 8 18342736299656043122", "6333449 129 18408039623956063839", "69090 78 18411696604030671607", "7364860 26 18194969779652123080", "77492 1 16773797004216458824", "8809292 202 18334863852252040338", "9709674 26 18412552028382851502" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31344, 10, -2 }, { 629, 10, -2 }, { 166, 10, -2 }, { 97, 10, -2 }, { 296, 10, -2 }, { 28, 10, -2 }, { 24, 10, -2 }, { 17, 10, -2 }, { 59, 10, -2 }, { -4, 10, -2 }, { -14, 10, -2 }, { -57, 10, -2 }, { -21, 10, -2 }, { 45, 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 { 698119, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1654, 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 "2010.07.16" }, value ivec { 1, 4, 3, 2 } } } } }, 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 -0.36", "11 0.27", "12 0.17", "13 0.08", "14 -0.15", "15 0.16", "16 -0.15", "2 -0.81", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "5 0.28", "6 0.27", "8 0.27", "9 0.14" } }, { 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 { 14, 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 1 acceptor", "1 2 cation", "1 3 acceptor", "6 1 4 5 9 12 13 rings", "6 3 12 13 14 15 16 rings", "8 2 4 5 6 7 8 10 11 rings" } } }, count { heavy-atom 16, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }