PC-Compounds ::= { { id { id cid 65926 }, 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 }, element { o, n, n, 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15 }, aid2 { 7, 5, 7, 9, 8, 25, 26, 5, 6, 8, 16, 17, 18, 7, 19, 20, 21, 22, 10, 23, 24, 11, 12, 13, 27, 14, 28, 15, 29, 15, 30, 31 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 8, below 16, 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 }, conformers { { x { { 11155, 10, -4 }, { 9274, 10, -4 }, { 21115, 10, -4 }, { 27418, 10, -4 }, { 17486, 10, -4 }, { 28681, 10, -4 }, { 15305, 10, -4 }, { 22288, 10, -4 }, { -3223, 10, -4 }, { -1449, 10, -3 }, { -18677, 10, -4 }, { -20657, 10, -4 }, { -29155, 10, -4 }, { -31135, 10, -4 }, { -35383, 10, -4 }, { 37122, 10, -4 }, { 2258, 10, -3 }, { 11354, 10, -4 }, { 36414, 10, -4 }, { 30698, 10, -4 }, { 12556, 10, -4 }, { 29208, 10, -4 }, { -292, 10, -3 }, { -4445, 10, -4 }, { 18216, 10, -4 }, { 30164, 10, -4 }, { -13921, 10, -4 }, { -17464, 10, -4 }, { -32466, 10, -4 }, { -35989, 10, -4 }, { -43542, 10, -4 } }, y { { 24812, 10, -4 }, { 7166, 10, -4 }, { -28898, 10, -4 }, { -5779, 10, -4 }, { -3847, 10, -4 }, { 8249, 10, -4 }, { 14665, 10, -4 }, { -15851, 10, -4 }, { 10421, 10, -4 }, { 4064, 10, -4 }, { -877, 10, -3 }, { 11051, 10, -4 }, { -14685, 10, -4 }, { 5135, 10, -4 }, { -7733, 10, -4 }, { -9204, 10, -4 }, { -648, 10, -4 }, { -12616, 10, -4 }, { 14048, 10, -4 }, { 8141, 10, -4 }, { -12742, 10, -4 }, { -16242, 10, -4 }, { 7088, 10, -4 }, { 21318, 10, -4 }, { -35598, 10, -4 }, { -321, 10, -2 }, { -14279, 10, -4 }, { 21087, 10, -4 }, { -24702, 10, -4 }, { 10548, 10, -4 }, { -12338, 10, -4 } }, z { { 8013, 10, -4 }, { -744, 10, -3 }, { 4039, 10, -4 }, { -518, 10, -4 }, { -11914, 10, -4 }, { 5512, 10, -4 }, { 2616, 10, -4 }, { 9787, 10, -4 }, { -13964, 10, -4 }, { -6378, 10, -4 }, { -9727, 10, -4 }, { 3947, 10, -4 }, { -267, 10, -3 }, { 11003, 10, -4 }, { 7694, 10, -4 }, { -4316, 10, -4 }, { -21074, 10, -4 }, { -14127, 10, -4 }, { 363, 10, -4 }, { 16255, 10, -4 }, { 13761, 10, -4 }, { 1828, 10, -3 }, { -24399, 10, -4 }, { -14049, 10, -4 }, { 11147, 10, -4 }, { 619, 10, -4 }, { -17792, 10, -4 }, { 6613, 10, -4 }, { -5248, 10, -4 }, { 19071, 10, -4 }, { 13188, 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 "0001018600000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 275169, 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 { 25371, 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 { "11067466 332 18187091684465359150", "12202030 40 17604417514395931702", "12251169 10 18130792299587549469", "12382932 28 18200307719514982166", "12696612 119 18130509729114837404", "12716301 132 17051916035564341252", "12897270 3 11602824631066130221", "12932764 1 18410860970845710845", "13764800 53 14404912448279599279", "14144814 61 18131637793948648917", "14787075 74 16472602587320438925", "15375462 189 18336550426058926194", "15775835 57 18412270553205174107", "16945 1 18337102457915311348", "18981168 100 12462999030031047963", "201361 129 18341338885018394640", "20304884 271 10663812001230743567", "20361792 2 17240482550263217133", "20442098 301 18343581845636260975", "20645477 70 18187070789407500095", "20653085 51 10015594912796457767", "22445834 79 18412265055815892163", "2255824 54 18190189060049558060", "22721475 48 18040721346200757154", "23557571 272 12757441586908277871", "7097593 13 18342181033536218881" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29286, 10, -2 }, { 563, 10, -2 }, { 223, 10, -2 }, { 124, 10, -2 }, { 218, 10, -2 }, { 66, 10, -2 }, { -17, 10, -2 }, { 164, 10, -2 }, { 159, 10, -2 }, { -131, 10, -2 }, { 53, 10, -2 }, { 15, 10, -2 }, { -8, 10, -2 }, { -27, 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 { 613423, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1674, 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 { 4, 11, 14, 28, 20, 7, 6, 18, 13, 10, 23, 22, 21, 24, 2, 8, 12, 5, 25, 26, 16, 9, 27, 1, 19, 15, 3, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.57", "10 -0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "2 -0.66", "25 0.36", "26 0.36", "27 0.15", "28 0.15", "29 0.15", "3 -0.99", "30 0.15", "31 0.15", "5 0.3", "6 0.06", "7 0.57", "8 0.27", "9 0.44" } }, { 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 { 38, 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 { "5", "1 1 acceptor", "1 3 cation", "1 3 donor", "5 2 4 5 6 7 rings", "6 10 11 12 13 14 15 rings" } } }, count { heavy-atom 15, 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 2 } } }