PC-Compounds ::= { { id { id cid 8651 }, 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 }, element { o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16 }, aid2 { 5, 6, 5, 7, 9, 6, 8, 10, 6, 11, 17, 12, 18, 13, 19, 14, 20, 15, 21, 16, 22, 15, 23, 16, 24, 25, 26 }, order { double, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 6114, 10, -4 }, { -5791, 10, -4 }, { 17581, 10, -4 }, { -17405, 10, -4 }, { 6187, 10, -4 }, { -6138, 10, -4 }, { 16769, 10, -4 }, { -16956, 10, -4 }, { 28728, 10, -4 }, { -28663, 10, -4 }, { 27506, 10, -4 }, { -27762, 10, -4 }, { 39466, 10, -4 }, { -39471, 10, -4 }, { 38853, 10, -4 }, { -39019, 10, -4 }, { 8118, 10, -4 }, { -8377, 10, -4 }, { 29379, 10, -4 }, { -29221, 10, -4 }, { 27036, 10, -4 }, { -27417, 10, -4 }, { 48304, 10, -4 }, { -48238, 10, -4 }, { 47214, 10, -4 }, { -47433, 10, -4 } }, y { { 19754, 10, -4 }, { 19719, 10, -4 }, { 299, 10, -3 }, { 3123, 10, -4 }, { 11955, 10, -4 }, { 1182, 10, -3 }, { -5496, 10, -4 }, { -5317, 10, -4 }, { 335, 10, -3 }, { 3222, 10, -4 }, { -13942, 10, -4 }, { -13659, 10, -4 }, { -5096, 10, -4 }, { -512, 10, -3 }, { -13742, 10, -4 }, { -13561, 10, -4 }, { -5901, 10, -4 }, { -5656, 10, -4 }, { 10013, 10, -4 }, { 9717, 10, -4 }, { -20671, 10, -4 }, { -2023, 10, -3 }, { -4942, 10, -4 }, { -5047, 10, -4 }, { -20316, 10, -4 }, { -20055, 10, -4 } }, z { { 1375, 10, -3 }, { -13892, 10, -4 }, { 1346, 10, -4 }, { -1399, 10, -4 }, { 4336, 10, -4 }, { -4379, 10, -4 }, { -9532, 10, -4 }, { 9698, 10, -4 }, { 9506, 10, -4 }, { -9634, 10, -4 }, { -12353, 10, -4 }, { 1256, 10, -3 }, { 6684, 10, -4 }, { -6771, 10, -4 }, { -4246, 10, -4 }, { 4326, 10, -4 }, { -16065, 10, -4 }, { 16347, 10, -4 }, { 18057, 10, -4 }, { -1833, 10, -3 }, { -20866, 10, -4 }, { 21202, 10, -4 }, { 12995, 10, -4 }, { -13181, 10, -4 }, { -6443, 10, -4 }, { 6554, 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 "000021CB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 44034, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 20299, 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 { "10465860 71 17385728014722495149", "10618630 7 18412268319843318126", "10751810 167 16515401880785669619", "11127187 94 17749108894152429655", "11471102 22 17846777403851030024", "11543360 7 16950573194107238446", "11582403 64 16104920091949304033", "12251169 10 15769776853174312291", "12363563 72 18408890637149801991", "12892183 10 15769780138819382754", "13296908 3 18410573985151496615", "13544653 18 18344148081249881926", "14115302 16 17167861963095399615", "14252887 29 17847063272722008110", "14386348 63 18410573989452056971", "15375358 24 18410845568823786347", "15375462 478 16343988000645507713", "15422964 175 18059861606257573902", "16752209 62 17096347515502104389", "16945 1 17988363783533433521", "17834072 14 18410569587104946531", "18186145 218 12179846099934537250", "19141452 34 18342176700542484311", "19862831 5 15647052668117093539", "200 152 17417801842931394535", "20201158 50 18411135818492782650", "20279233 1 18410572889940351235", "20281407 28 18408888425331165922", "20281475 54 18410582781244486343", "20374829 77 18259979375369888835", "20645476 183 15213293141064282915", "20645477 70 18269824458382613871", "20671657 53 17967255295126774628", "20871999 31 17530966882307347871", "21061003 4 17989485208327012000", "21069387 34 18199741613388586567", "21119208 17 15647049356692208971", "22721475 48 18410581686027845346", "23382010 3 14274027683151370825", "23402539 116 17676759890677754836", "23403322 49 18334012752863647842", "23557571 272 18187072932749401964", "23559900 14 18113607959822441024", "276578 36 12247685954610060996", "3082319 5 15646774504565631247", "3729539 64 17979096078272312284", "4028521 119 7925916971661438551", "474 4 15911328070871866730", "7097593 13 14404905735145398254", "7364860 26 17900267703939869733", "77492 1 15769768091446446112", "81228 2 18265057924852351081", "83771 10 18202567258986309396" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31753, 10, -2 }, { 749, 10, -2 }, { 173, 10, -2 }, { 133, 10, -2 }, { 6, 10, -2 }, { 41, 10, -2 }, { 0, 10, 0 }, { -422, 10, -2 }, { -3, 10, -2 }, { -3, 10, -2 }, { 1, 10, -2 }, { 3, 10, -2 }, { 5, 10, -2 }, { 114, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 690583, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1724, 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, 14, 12, 10, 11, 13, 7, 6, 8, 3, 5, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "26", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 0.09", "4 0.09", "5 0.48", "6 0.48", "7 -0.15", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "4", "1 1 acceptor", "1 2 acceptor", "6 3 7 9 11 13 15 rings", "6 4 8 10 12 14 16 rings" } } }, count { heavy-atom 16, 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 1 } } }