PC-Compounds ::= { { id { id cid 3125 }, 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 }, element { o, o, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13 }, aid2 { 9, 26, 9, 14, 27, 5, 20, 21, 6, 8, 9, 7, 15, 16, 10, 11, 17, 18, 19, 12, 22, 13, 23, 14, 24, 14, 25 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 8, below 9, 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 }, conformers { { x { { -14213, 10, -4 }, { -27577, 10, -4 }, { 42862, 10, -4 }, { -33728, 10, -4 }, { -20704, 10, -4 }, { -9667, 10, -4 }, { 4416, 10, -4 }, { -19028, 10, -4 }, { -21361, 10, -4 }, { 9306, 10, -4 }, { 12114, 10, -4 }, { 22292, 10, -4 }, { 25099, 10, -4 }, { 30189, 10, -4 }, { -9903, 10, -4 }, { -11886, 10, -4 }, { -27176, 10, -4 }, { -9726, 10, -4 }, { -18996, 10, -4 }, { -41082, 10, -4 }, { -33738, 10, -4 }, { 3249, 10, -4 }, { 8264, 10, -4 }, { 26139, 10, -4 }, { 31205, 10, -4 }, { -14756, 10, -4 }, { 44722, 10, -4 } }, y { { 13125, 10, -4 }, { 17877, 10, -4 }, { 5106, 10, -4 }, { -9122, 10, -4 }, { -5316, 10, -4 }, { -8523, 10, -4 }, { -4866, 10, -4 }, { -13513, 10, -4 }, { 9618, 10, -4 }, { 7725, 10, -4 }, { -14193, 10, -4 }, { 11092, 10, -4 }, { -10825, 10, -4 }, { 1817, 10, -4 }, { -19214, 10, -4 }, { -3313, 10, -4 }, { -11532, 10, -4 }, { -1118, 10, -3 }, { -24278, 10, -4 }, { -7835, 10, -4 }, { -19055, 10, -4 }, { 15016, 10, -4 }, { -24076, 10, -4 }, { 20973, 10, -4 }, { -18095, 10, -4 }, { 22752, 10, -4 }, { 14215, 10, -4 } }, z { { 14211, 10, -4 }, { -3383, 10, -4 }, { 4961, 10, -4 }, { -5783, 10, -4 }, { -109, 10, -4 }, { -10477, 10, -4 }, { -6341, 10, -4 }, { 12781, 10, -4 }, { 3209, 10, -4 }, { -9373, 10, -4 }, { 396, 10, -4 }, { -5553, 10, -4 }, { 4218, 10, -4 }, { 1243, 10, -4 }, { -1304, 10, -3 }, { -19907, 10, -4 }, { 19863, 10, -4 }, { 18064, 10, -4 }, { 10695, 10, -4 }, { 116, 10, -3 }, { -8087, 10, -4 }, { -14674, 10, -4 }, { 2731, 10, -4 }, { -7933, 10, -4 }, { 9502, 10, -4 }, { 16008, 10, -4 }, { 2102, 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 "00000C3500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 299652, 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 { 35581, 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 { "11031198 65 12751252431639499214", "12162725 195 18334576853862483990", "12251169 10 18040720272490321646", "12382932 28 18260548892333340184", "12491281 212 18200883863687103808", "12696612 119 18187655712365836124", "12932764 1 17703791444223882838", "13024252 1 12251896002007901975", "13299463 15 10447921750460309943", "13764800 53 17631190627085772889", "13839132 238 17274272625443536140", "14144814 61 18333731308135902246", "15375462 478 18341047501256375886", "15775835 57 17988928868111832010", "16945 1 18264219156319853279", "200 152 18338505452249006831", "20201158 50 17676482865187280122", "20279233 1 15285354024746381178", "20281407 28 16153422844543268634", "20525323 117 18202290199373226555", "22802520 49 15911389479934670316", "23236772 104 18335417963204594107", "23402539 116 17917419969379133895", "23557571 272 17131835399506818031", "2748010 2 18269852929430870279", "305870 269 18340206297910697686", "3248919 1 17968101936191498406", "369184 2 18260553316244652427", "57812782 119 18335419101249484602", "63268167 104 18336546019258807176", "8030462 33 18335993033402757046" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26552, 10, -2 }, { 562, 10, -2 }, { 163, 10, -2 }, { 109, 10, -2 }, { 231, 10, -2 }, { 15, 10, -2 }, { 13, 10, -2 }, { 63, 10, -2 }, { 75, 10, -2 }, { -58, 10, -2 }, { 16, 10, -2 }, { -39, 10, -2 }, { -2, 10, -2 }, { -22, 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 { 550617, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1518, 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 { 2, 8, 6, 15, 5, 10, 14, 9, 4, 11, 3, 1, 7, 13, 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 { "21", "1 -0.65", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.08", "2 -0.57", "20 0.36", "21 0.36", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.5", "27 0.45", "3 -0.53", "4 -0.99", "5 0.33", "6 0.14", "7 -0.14", "9 0.66" } }, { 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 { 3, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "3 1 2 9 anion", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 14, 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 } } }