PC-Compounds ::= { { id { id cid 599620 }, 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 }, element { cl, cl, cl, cl, cl, cl, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 8, 9, 9, 10, 11, 11, 13, 14, 14, 15, 15, 16, 16 }, aid2 { 9, 12, 12, 12, 13, 17, 10, 9, 10, 18, 19, 12, 20, 11, 13, 14, 15, 16, 21, 17, 22, 17, 23 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 8, bottom 12, below 20, 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 }, conformers { { x { { -22047, 10, -4 }, { -51846, 10, -4 }, { -41135, 10, -4 }, { -33468, 10, -4 }, { 14643, 10, -4 }, { 54718, 10, -4 }, { -2152, 10, -4 }, { -11992, 10, -4 }, { -25218, 10, -4 }, { -444, 10, -4 }, { 13368, 10, -4 }, { -37014, 10, -4 }, { 20733, 10, -4 }, { 18273, 10, -4 }, { 33612, 10, -4 }, { 31149, 10, -4 }, { 38819, 10, -4 }, { -13215, 10, -4 }, { -9006, 10, -4 }, { -2802, 10, -3 }, { 12405, 10, -4 }, { 3961, 10, -3 }, { 35084, 10, -4 } }, y { { -17938, 10, -4 }, { -5078, 10, -4 }, { 19484, 10, -4 }, { 10751, 10, -4 }, { -25856, 10, -4 }, { 9765, 10, -4 }, { -12145, 10, -4 }, { 5089, 10, -4 }, { -2802, 10, -4 }, { -3147, 10, -4 }, { -286, 10, -4 }, { 5128, 10, -4 }, { -9967, 10, -4 }, { 12399, 10, -4 }, { -6836, 10, -4 }, { 15529, 10, -4 }, { 5911, 10, -4 }, { 13757, 10, -4 }, { 8776, 10, -4 }, { -6251, 10, -4 }, { 19948, 10, -4 }, { -14324, 10, -4 }, { 25498, 10, -4 } }, z { { -6258, 10, -4 }, { -3674, 10, -4 }, { 7037, 10, -4 }, { -19701, 10, -4 }, { -448, 10, -3 }, { -9002, 10, -4 }, { 17958, 10, -4 }, { 4142, 10, -4 }, { 315, 10, -3 }, { 9768, 10, -4 }, { 4949, 10, -4 }, { -3042, 10, -4 }, { -1524, 10, -4 }, { 7278, 10, -4 }, { -5876, 10, -4 }, { 2926, 10, -4 }, { -3652, 10, -4 }, { 10726, 10, -4 }, { -5735, 10, -4 }, { 13179, 10, -4 }, { 12427, 10, -4 }, { -11008, 10, -4 }, { 474, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0009264400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 398029, 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 { 10148, 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 { "10498660 4 17749658594226935845", "11046707 91 13110967526137861132", "11265709 11 17688026410493366690", "11715629 250 18260818307041890173", "11796584 16 14045752486720509796", "12173636 292 18272644637315540469", "12403259 415 18198910395335170728", "12553582 1 15123505883215446671", "12596602 18 13551479193522184524", "12616999 72 18342455924254588302", "12670543 26 18270977769314227612", "12670546 177 18408598189001051367", "12707595 3 14907889479686439369", "12730499 353 18335991912769967547", "12788726 201 16987448507494502537", "12892183 10 13840257092035919292", "13464514 151 18336552629308434570", "13675066 3 13190332500703677608", "16752209 62 15625662683559580947", "18186145 218 18260547788331644289", "19862831 5 17346880056772948280", "200 152 17418379094936130880", "20645477 56 18114184163427798193", "20645477 70 18342461396301548846", "20871999 31 18343297106843043135", "21637258 2 14261079710549617148", "221357 26 18273494576751974617", "22393880 68 18059853995580891182", "22854114 59 11891332049587855913", "231179 274 17894907417128962844", "23402539 116 17894627089140453548", "23402655 69 18413393129018462516", "23557571 272 17896894337841239707", "23559900 14 17917432077598783768", "23598291 2 17558566707007600554", "25 1 18409450267336018874", "26918003 58 9295290534445891501", "2838139 119 17314237833848170300", "3060560 45 18343018908952519358", "3082319 5 17917710175939960897", "4028521 119 18260260837477560981", "4072396 5 18409720747966572346", "474 4 18040721402040606732", "5281201 14 18411703157944900837", "543358 83 18129107714434488818", "58051976 100 18200310043356287095", "58051976 378 18273497887886611486", "59755656 520 17168140173844608162", "633830 44 18190184486183415017" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3552, 10, -1 }, { 1032, 10, -2 }, { 208, 10, -2 }, { 128, 10, -2 }, { 31, 10, -2 }, { 73, 10, -2 }, { -19, 10, -2 }, { -388, 10, -2 }, { -345, 10, -2 }, { -3, 10, -2 }, { -5, 10, -2 }, { 61, 10, -2 }, { -15, 10, -2 }, { -9, 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 { 676357, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2204, 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 { 1, 32, 25, 18, 29, 33, 15, 37, 21, 16, 12, 20, 35, 17, 3, 30, 19, 24, 28, 26, 9, 13, 4, 11, 22, 36, 39, 10, 23, 8, 38, 14, 27, 2, 31, 34, 6, 5, 7 } } } } }, 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 -0.29", "10 0.42", "11 0.09", "12 0.87", "13 0.18", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.18", "2 -0.29", "21 0.15", "22 0.15", "23 0.15", "3 -0.29", "4 -0.29", "5 -0.18", "6 -0.18", "7 -0.57", "8 0.06", "9 0.29" } }, { 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 { 4, 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 { "2", "1 7 acceptor", "6 11 13 14 15 16 17 rings" } } }, count { heavy-atom 17, 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 } } }