PC-Compounds ::= { { id { id cid 7608 }, 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 }, element { 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 8, 10, 26, 3, 4, 5, 11, 6, 12, 13, 7, 14, 15, 8, 16, 17, 7, 18, 19, 20, 21, 9, 22, 23, 24, 25, 27, 28, 29 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 5, bottom 9, below 22, 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 }, conformers { { x { { -2042, 10, -3 }, { 8259, 10, -4 }, { 20839, 10, -4 }, { 12699, 10, -4 }, { -3807, 10, -4 }, { 322, 10, -2 }, { 26917, 10, -4 }, { -16506, 10, -4 }, { -28104, 10, -4 }, { -32077, 10, -4 }, { 6139, 10, -4 }, { 2205, 10, -3 }, { 20691, 10, -4 }, { 6274, 10, -4 }, { 12806, 10, -4 }, { -5788, 10, -4 }, { -1466, 10, -4 }, { 41193, 10, -4 }, { 34855, 10, -4 }, { 2687, 10, -3 }, { 33177, 10, -4 }, { -14454, 10, -4 }, { -36598, 10, -4 }, { -31631, 10, -4 }, { -24928, 10, -4 }, { -22423, 10, -4 }, { -33383, 10, -4 }, { -41329, 10, -4 }, { -30857, 10, -4 } }, y { { 6247, 10, -4 }, { -1889, 10, -4 }, { -9862, 10, -4 }, { 6355, 10, -4 }, { -10656, 10, -4 }, { 112, 10, -4 }, { 10617, 10, -4 }, { -2752, 10, -4 }, { -12259, 10, -4 }, { 14088, 10, -4 }, { 4844, 10, -4 }, { -18301, 10, -4 }, { -13865, 10, -4 }, { 15026, 10, -4 }, { 255, 10, -4 }, { -16958, 10, -4 }, { -17561, 10, -4 }, { -4838, 10, -4 }, { 4892, 10, -4 }, { 20465, 10, -4 }, { 11371, 10, -4 }, { 3048, 10, -4 }, { -7202, 10, -4 }, { -17328, 10, -4 }, { -20045, 10, -4 }, { 949, 10, -4 }, { 22128, 10, -4 }, { 825, 10, -3 }, { 18875, 10, -4 } }, z { { 7352, 10, -4 }, { 2981, 10, -4 }, { 6282, 10, -4 }, { -906, 10, -3 }, { 115, 10, -4 }, { 4228, 10, -4 }, { -5556, 10, -4 }, { -3496, 10, -4 }, { -6432, 10, -4 }, { 3584, 10, -4 }, { 11394, 10, -4 }, { -623, 10, -4 }, { 16467, 10, -4 }, { -10868, 10, -4 }, { -18177, 10, -4 }, { 8893, 10, -4 }, { -8098, 10, -4 }, { 424, 10, -4 }, { 13727, 10, -4 }, { -742, 10, -4 }, { -14504, 10, -4 }, { -12579, 10, -4 }, { -11134, 10, -4 }, { 2624, 10, -4 }, { -13467, 10, -4 }, { 15828, 10, -4 }, { 10906, 10, -4 }, { 3698, 10, -4 }, { -619, 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 "00001DB800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 108703, 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 { 15223, 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 { "10219947 1 17313097579685259086", "12162725 195 18409727395631668060", "12932741 1 16056878048080024043", "12932764 1 18341902912733943312", "14144814 61 18260263066359631722", "14325111 11 18411699893706348074", "14390081 3 18271806851756014640", "14897335 6 18270677563568251383", "15775835 57 18410579474241332073", "17844478 74 16081089251189777204", "20279233 1 15769772450832814598", "20653085 51 18341066158594160104", "20711983 171 18343587338777879533", "20715346 28 15213018271256655982", "23402539 116 18058998596935536551", "23552423 10 18339642239544666031", "29004967 10 16443061690752762226", "3248919 1 18260263079234185586", "5084963 1 18187352268399395007", "8030462 33 18410572932889933342" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20081, 10, -2 }, { 557, 10, -2 }, { 138, 10, -2 }, { 9, 10, -1 }, { 84, 10, -2 }, { 8, 10, -2 }, { 5, 10, -2 }, { 11, 10, -1 }, { -29, 10, -2 }, { 62, 10, -2 }, { 2, 10, -2 }, { -3, 10, -2 }, { 5, 10, -2 }, { -88, 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 { 382162, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1254, 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, 9, 2, 17, 3, 16, 5, 14, 15, 4, 13, 11, 10, 7, 8, 6, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 -0.9", "10 0.27", "26 0.36", "8 0.27" } }, { 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 { "3", "1 1 cation", "1 1 donor", "5 2 3 4 6 7 rings" } } }, count { heavy-atom 10, 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 1 } } }