PC-Compounds ::= { { id { id cid 57029998 }, 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, 30, 31, 32, 33, 34 }, element { o, c, c, c, c, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14 }, aid2 { 14, 3, 5, 8, 9, 4, 15, 16, 6, 10, 17, 7, 11, 7, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 12, 30, 31, 13, 32, 14, 33, 34 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 6, bottom 10, below 17, parity any, type tetrahedral }, planar { left 12, ltop 11, lbottom 32, right 13, rtop 14, rbottom 33, parity any, type planar } }, 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, 30, 31, 32, 33, 34 }, conformers { { x { { 51458, 10, -4 }, { -8716, 10, -4 }, { -20794, 10, -4 }, { -31181, 10, -4 }, { -3842, 10, -4 }, { -24685, 10, -4 }, { -11157, 10, -4 }, { -12913, 10, -4 }, { 2361, 10, -4 }, { -43142, 10, -4 }, { 9515, 10, -4 }, { 20472, 10, -4 }, { 31095, 10, -4 }, { 41532, 10, -4 }, { -25567, 10, -4 }, { -17201, 10, -4 }, { -34947, 10, -4 }, { -31261, 10, -4 }, { -23617, 10, -4 }, { -7223, 10, -4 }, { -4384, 10, -4 }, { -20344, 10, -4 }, { -17265, 10, -4 }, { 6435, 10, -4 }, { 10591, 10, -4 }, { -1603, 10, -4 }, { -40091, 10, -4 }, { -50553, 10, -4 }, { -48043, 10, -4 }, { 11633, 10, -4 }, { 9232, 10, -4 }, { 19659, 10, -4 }, { 32434, 10, -4 }, { 39908, 10, -4 } }, y { { -2849, 10, -4 }, { -97, 10, -2 }, { -8704, 10, -4 }, { 1647, 10, -4 }, { 421, 10, -3 }, { 155, 10, -2 }, { 15304, 10, -4 }, { -17652, 10, -4 }, { -17604, 10, -4 }, { 1902, 10, -4 }, { 5345, 10, -4 }, { 8253, 10, -4 }, { 27, 10, -3 }, { 4079, 10, -4 }, { -18535, 10, -4 }, { -5963, 10, -4 }, { -1126, 10, -4 }, { 22156, 10, -4 }, { 19921, 10, -4 }, { 24985, 10, -4 }, { -19728, 10, -4 }, { -12248, 10, -4 }, { -2733, 10, -3 }, { -11969, 10, -4 }, { -20305, 10, -4 }, { -27026, 10, -4 }, { 4489, 10, -4 }, { 926, 10, -3 }, { -7886, 10, -4 }, { -3611, 10, -4 }, { 13554, 10, -4 }, { 17454, 10, -4 }, { -8912, 10, -4 }, { 13509, 10, -4 } }, z { { -9542, 10, -4 }, { 2302, 10, -4 }, { -7467, 10, -4 }, { -2989, 10, -4 }, { 6535, 10, -4 }, { -2088, 10, -4 }, { 4355, 10, -4 }, { 14847, 10, -4 }, { -4976, 10, -4 }, { -12492, 10, -4 }, { 13422, 10, -4 }, { 3688, 10, -4 }, { 2056, 10, -4 }, { -7652, 10, -4 }, { -8536, 10, -4 }, { -17492, 10, -4 }, { 6939, 10, -4 }, { 3635, 10, -4 }, { -12072, 10, -4 }, { 7373, 10, -4 }, { 21404, 10, -4 }, { 20812, 10, -4 }, { 12096, 10, -4 }, { -13445, 10, -4 }, { 1711, 10, -4 }, { -8957, 10, -4 }, { -22688, 10, -4 }, { -9198, 10, -4 }, { -12814, 10, -4 }, { 19365, 10, -4 }, { 20715, 10, -4 }, { -2061, 10, -4 }, { 7645, 10, -4 }, { -13133, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0366356E00000001" }, { 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 { 214015, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, 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 { "10062212 137 18127960910864170987", "10726558 24 18337955588670123693", "12119455 92 14273727460747863000", "12138202 97 18186518825964662507", "12186901 62 18040722501610172411", "12251169 10 8142080979040537284", "12403814 3 10735876166463197883", "13024252 1 12324238395105493283", "13214271 11 13190342378521803593", "13549 16 18342457032561508732", "14911166 2 18413384345504354677", "14943859 89 17312821584865343472", "14993402 34 18040992942784413533", "15163728 17 17242163544612511861", "15342168 16 14201409295755778902", "15775835 57 16588019117314480316", "16945 1 18199729445556092321", "17870717 6 17988098716006852108", "18186145 218 18272640255905904537", "18534176 82 18261681453444477594", "187816 3 18411416215601364173", "19784866 240 16200157607508882388", "200 152 15841551873008725540", "20201158 50 17775571939983187046", "20279233 1 17917710232286037304", "20645476 183 17749103422000195355", "20645477 70 17632863014826897652", "20671657 53 16272207509307784640", "20871999 31 18334857259371323453", "21119208 17 18261112980643122524", "21501502 16 18126279744990160227", "21637258 2 15051437328558227493", "22713019 99 17989481944035679583", "22802520 49 18269555107745320936", "23402539 116 18272087158681391140", "23403322 49 17417818297014396302", "23493267 7 18113899376973416875", "23559900 14 18130783499874916864", "26918003 58 14117796916329980884", "2748010 2 17979617259272049385", "3286 77 16343696672803115753", "4175511 318 17967250909891221340" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 28224, 10, -2 }, { 742, 10, -2 }, { 164, 10, -2 }, { 123, 10, -2 }, { 697, 10, -2 }, { 33, 10, -2 }, { -16, 10, -2 }, { -108, 10, -2 }, { 414, 10, -2 }, { -81, 10, -2 }, { -27, 10, -2 }, { -8, 10, -2 }, { 22, 10, -2 }, { 32, 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 { 559012, 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 { 1678, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 24, 6, 26, 5, 29, 18, 27, 14, 10, 16, 13, 21, 25, 19, 28, 12, 9, 22, 23, 3, 20, 17, 8, 7, 4, 11, 2 } } } } }, 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 { "13", "1 -0.57", "11 0.28", "12 -0.29", "13 -0.14", "14 0.5", "2 0.14", "20 0.15", "32 0.15", "33 0.15", "34 0.06", "5 -0.28", "6 0.14", "7 -0.29" } }, { 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 { 38, 10, -1 } }, { 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 { "3", "1 1 acceptor", "3 2 8 9 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }