PC-Compounds ::= { { id { id cid 11385 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15 }, aid2 { 5, 6, 10, 24, 25, 5, 7, 8, 6, 7, 11, 9, 12, 16, 13, 17, 10, 18, 13, 14, 19, 15, 20, 21, 15, 22, 23 }, order { double, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -2233, 10, -4 }, { 45734, 10, -4 }, { 8301, 10, -4 }, { -15922, 10, -4 }, { 8893, 10, -4 }, { -14381, 10, -4 }, { -4337, 10, -4 }, { 20109, 10, -4 }, { 21447, 10, -4 }, { 33202, 10, -4 }, { -28749, 10, -4 }, { -25878, 10, -4 }, { 32536, 10, -4 }, { -40083, 10, -4 }, { -38641, 10, -4 }, { -5164, 10, -4 }, { 19681, 10, -4 }, { 22096, 10, -4 }, { -29973, 10, -4 }, { -25011, 10, -4 }, { 41574, 10, -4 }, { -49978, 10, -4 }, { -4742, 10, -3 }, { 46216, 10, -4 }, { 54249, 10, -4 } }, y { { 12844, 10, -4 }, { 10198, 10, -4 }, { -8788, 10, -4 }, { -6942, 10, -4 }, { 5251, 10, -4 }, { 7024, 10, -4 }, { -14777, 10, -4 }, { -16416, 10, -4 }, { 11274, 10, -4 }, { 3724, 10, -4 }, { -12695, 10, -4 }, { 14878, 10, -4 }, { -1015, 10, -3 }, { -462, 10, -3 }, { 9195, 10, -4 }, { -25639, 10, -4 }, { -27285, 10, -4 }, { 2215, 10, -3 }, { -23504, 10, -4 }, { 25729, 10, -4 }, { -16181, 10, -4 }, { -9089, 10, -4 }, { 15588, 10, -4 }, { 20299, 10, -4 }, { 4741, 10, -4 } }, z { { 2, 10, -4 }, { -8, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 1, 10, -4 }, { 3, 10, -4 }, { 3, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { -2, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { -2, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { 11, 10, -4 }, { 11, 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 "00002C7900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 571307, 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 { "10411042 1 15600610002457922565", "10608611 8 18410570660920941885", "10967382 1 18410575067483248710", "10980938 120 18410575063457495186", "11132069 177 18410851057813109233", "11471102 20 18410852148803413214", "11543360 7 15697707203242507168", "11806522 49 18337669823432807407", "12032990 46 18410862044455672239", "12932764 1 17346306120293287651", "13214271 11 18410572920289842191", "13221675 6 18411136948021585287", "13380535 76 18409449197731205274", "14144814 61 18410293588264298931", "14325111 11 18410855442958913569", "14897335 6 18411416211206144078", "15196674 1 18410575067499105447", "15219456 202 18411983537620502751", "15442244 35 18122906430267899666", "15536298 74 18342176635669237542", "15775835 57 18412547608528596808", "16945 1 18338799051527652775", "18186145 218 18114744836927473742", "18522853 276 18412543219124891369", "200 152 18131342025795388141", "20510252 161 18272373040310144665", "20645477 70 18270679766449157367", "21267235 1 18410865342864175875", "21501502 16 18410854317709195579", "2334 1 18410855455938806467", "23402539 116 18341603849834422855", "23402655 69 18342170034320386565", "23463225 33 18408322163868210710", "23559900 14 18269551650940433386", "2748010 2 18410857633508357215", "296302 2 18409450292857805164", "3312278 4 18412547621661412241", "335352 9 18050568434894689655", "34934 24 18410285913316106839", "474 4 17096939168648573420", "4990 188 18060149717285733316", "5104073 3 18410012108950475779", "528886 8 18411132537074289722", "53812653 166 18343016709649812320", "57096353 35 18411135878622117447", "69090 78 18343015593084980767", "7364860 26 18269837519510588262", "77779 3 18411139116953579062", "8809292 202 18261117387047778043", "9709674 26 18411143545107624502" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29873, 10, -2 }, { 738, 10, -2 }, { 172, 10, -2 }, { 61, 10, -2 }, { 84, 10, -2 }, { 14, 10, -2 }, { 0, 10, 0 }, { -115, 10, -2 }, { 0, 10, 0 }, { 3, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 677721, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1554, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.62", "10 0.1", "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 -0.9", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.4", "25 0.4", "5 0.31", "6 0.31", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 0, 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 { "6", "1 1 acceptor", "1 2 cation", "1 2 donor", "6 1 3 4 5 6 7 rings", "6 3 5 8 9 10 13 rings", "6 4 6 11 12 14 15 rings" } } }, count { heavy-atom 15, 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 3 } } }