PC-Compounds ::= { { id { id cid 54683147 }, 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, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 13, 14, 14, 16, 18, 18, 19 }, aid2 { 12, 15, 11, 20, 13, 23, 16, 24, 17, 25, 15, 19, 26, 20, 10, 11, 13, 14, 15, 12, 18, 16, 17, 21, 17, 19, 22, 20 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, double, single, single, single, single, double, 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, 26 }, conformers { { x { { 7836, 10, -4 }, { 15666, 10, -4 }, { -6905, 10, -4 }, { -3401, 10, -3 }, { -47688, 10, -4 }, { -11898, 10, -4 }, { 49907, 10, -4 }, { 35908, 10, -4 }, { -6023, 10, -4 }, { -13078, 10, -4 }, { 8531, 10, -4 }, { 146, 10, -2 }, { -13156, 10, -4 }, { -27085, 10, -4 }, { -5847, 10, -4 }, { -27116, 10, -4 }, { -34063, 10, -4 }, { 28905, 10, -4 }, { 36129, 10, -4 }, { 29388, 10, -4 }, { -32596, 10, -4 }, { 33713, 10, -4 }, { -13649, 10, -4 }, { -43531, 10, -4 }, { -50761, 10, -4 }, { 53077, 10, -4 } }, y { { -23512, 10, -4 }, { 12763, 10, -4 }, { 25332, 10, -4 }, { 2491, 10, -3 }, { 908, 10, -4 }, { -34638, 10, -4 }, { -98, 10, -3 }, { 23054, 10, -4 }, { 113, 10, -3 }, { -10987, 10, -4 }, { 634, 10, -4 }, { -11238, 10, -4 }, { 13189, 10, -4 }, { -11004, 10, -4 }, { -23986, 10, -4 }, { 13138, 10, -4 }, { 1067, 10, -4 }, { -11851, 10, -4 }, { -588, 10, -4 }, { 12659, 10, -4 }, { -20376, 10, -4 }, { -21576, 10, -4 }, { 32344, 10, -4 }, { 22901, 10, -4 }, { -8319, 10, -4 }, { 8218, 10, -4 } }, z { { -7, 10, -4 }, { -6, 10, -4 }, { -3, 10, -3 }, { 3, 10, -4 }, { 22, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 22, 10, -4 }, { -1, 10, -3 }, { -4, 10, -4 }, { -1, 10, -3 }, { -8, 10, -4 }, { -9, 10, -4 }, { 6, 10, -4 }, { -4, 10, -4 }, { 2, 10, -4 }, { 1, 10, -3 }, { 2, 10, -4 }, { 1, 10, -3 }, { 9, 10, -4 }, { 12, 10, -4 }, { -3, 10, -4 }, { -28, 10, -4 }, { 1, 10, -3 }, { 26, 10, -4 }, { 2, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342660B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 643899, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45737, 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 { "10319926 262 18198318824331398432", "10411042 1 17329711436378192242", "10608611 8 18411135835762400536", "10616163 171 18194968671755704574", "10967382 1 18410855455843795974", "11132069 177 18341044211538163464", "11578080 2 16771252871728056234", "12173636 292 18410852187532024141", "12390115 104 18200049347078179864", "12403260 363 18410846638275904818", "13140716 1 18337667650174133090", "13380535 76 18412826880287714286", "13583140 156 17022892463143209929", "138480 1 17545882629190331843", "14787075 74 18272647987294962277", "14790565 3 18412271614616672833", "15042514 8 18264774440226571907", "15196674 1 18338799025736698021", "15309172 13 18410864226435981577", "15442244 35 18337668612431449450", "15536298 74 18342739581148213598", "16945 1 18338799017194470054", "1813 80 16807005430443387722", "18186145 218 18200884963082680296", "193761 8 17762338415520597191", "19591789 44 18410857650746456403", "20510252 161 18343866589193866993", "21267235 1 18410583880772107266", "21501502 16 18266174114286030094", "21524375 3 18333733485505200658", "23227448 37 18341049730539509942", "2334 1 18410855464676460105", "23402539 116 18342729745599473911", "23463225 33 18335700520544640168", "23557571 272 18053959612681619142", "23559900 14 18272088241667030566", "238 59 17323196387670015181", "2748010 2 18409455760678292159", "335352 9 18410573972752021758", "350125 39 18410014295115559529", "352729 6 18411423942137065142", "43471831 8 18263642866451484539", "5104073 3 18337954596553791240", "54173680 148 18193559093121788434", "58051976 378 18341610369636937141", "6333272 397 18409729551678993866", "69090 78 18411979178302628199", "7097593 13 18042666344222632538", "7364860 26 17979918207203465391", "9709674 26 18342462568869799326", "9981440 41 17395860225412249056" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36464, 10, -2 }, { 726, 10, -2 }, { 297, 10, -2 }, { 58, 10, -2 }, { 215, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { -259, 10, -2 }, { -1, 10, -2 }, { -76, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 825482, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1886, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, 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 { "26", "1 -0.23", "10 0.09", "11 0.05", "12 0.08", "13 0.08", "14 -0.15", "15 0.63", "16 0.08", "17 0.08", "18 -0.15", "19 0.09", "2 -0.23", "20 0.71", "21 0.15", "22 0.15", "23 0.45", "24 0.45", "25 0.45", "26 0.45", "3 -0.53", "4 -0.53", "5 -0.53", "6 -0.57", "7 -0.53", "8 -0.57", "9 0.03" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "9", "1 3 donor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "6 1 9 10 11 12 15 rings", "6 2 11 12 18 19 20 rings", "6 9 10 13 14 16 17 rings" } } }, count { heavy-atom 20, 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 110 } } }