PC-Compounds ::= { { id { id cid 5911905 }, 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, 35, 36, 37, 38, 39, 40, 41, 42 }, element { s, o, o, o, n, n, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 15, 15, 15, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 20 }, aid2 { 12, 14, 13, 18, 19, 18, 7, 8, 12, 13, 14, 15, 9, 21, 22, 10, 23, 24, 11, 25, 26, 11, 27, 28, 29, 30, 13, 31, 16, 17, 32, 33, 18, 34, 35, 36, 37, 20, 38, 39, 40, 41, 42 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 12, above 1, top 5, bottom 13, below 31, parity any, type tetrahedral }, planar { left 14, ltop 1, lbottom 6, right 16, rtop 18, rbottom 34, parity same, 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, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 2179, 10, -4 }, { -21676, 10, -4 }, { 30978, 10, -4 }, { 37148, 10, -4 }, { -24056, 10, -4 }, { 931, 10, -4 }, { -26769, 10, -4 }, { -19637, 10, -4 }, { -37559, 10, -4 }, { -30192, 10, -4 }, { -33787, 10, -4 }, { -14068, 10, -4 }, { -12332, 10, -4 }, { 986, 10, -3 }, { 5107, 10, -4 }, { 22935, 10, -4 }, { 3916, 10, -4 }, { 31226, 10, -4 }, { 38538, 10, -4 }, { 37256, 10, -4 }, { -30322, 10, -4 }, { -1787, 10, -3 }, { -10359, 10, -4 }, { -18043, 10, -4 }, { -39094, 10, -4 }, { -47096, 10, -4 }, { -39216, 10, -4 }, { -26501, 10, -4 }, { -42076, 10, -4 }, { -25223, 10, -4 }, { -17274, 10, -4 }, { 15201, 10, -4 }, { -152, 10, -3 }, { 28109, 10, -4 }, { 10402, 10, -4 }, { -6355, 10, -4 }, { 677, 10, -3 }, { 49065, 10, -4 }, { 34673, 10, -4 }, { 40915, 10, -4 }, { 26758, 10, -4 }, { 42922, 10, -4 } }, y { { 2205, 10, -4 }, { -2636, 10, -3 }, { 10421, 10, -4 }, { 1831, 10, -4 }, { 2353, 10, -4 }, { -20494, 10, -4 }, { 14715, 10, -4 }, { 5291, 10, -4 }, { 23078, 10, -4 }, { 13347, 10, -4 }, { 26166, 10, -4 }, { -5749, 10, -4 }, { -18693, 10, -4 }, { -10552, 10, -4 }, { -32249, 10, -4 }, { -10299, 10, -4 }, { -30023, 10, -4 }, { 1091, 10, -4 }, { 22304, 10, -4 }, { 31615, 10, -4 }, { 12238, 10, -4 }, { 21018, 10, -4 }, { 11112, 10, -4 }, { -3855, 10, -4 }, { 32429, 10, -4 }, { 17653, 10, -4 }, { 7243, 10, -4 }, { 15802, 10, -4 }, { 31243, 10, -4 }, { 33019, 10, -4 }, { -8315, 10, -4 }, { -35377, 10, -4 }, { -40543, 10, -4 }, { -18008, 10, -4 }, { -21861, 10, -4 }, { -27461, 10, -4 }, { -39079, 10, -4 }, { 19676, 10, -4 }, { 27218, 10, -4 }, { 26769, 10, -4 }, { 34182, 10, -4 }, { 40825, 10, -4 } }, z { { -12684, 10, -4 }, { -2297, 10, -4 }, { 4436, 10, -4 }, { -16109, 10, -4 }, { -5221, 10, -4 }, { -435, 10, -4 }, { -12692, 10, -4 }, { 8485, 10, -4 }, { -5793, 10, -4 }, { 16076, 10, -4 }, { 865, 10, -3 }, { -12189, 10, -4 }, { -4492, 10, -4 }, { -39, 10, -2 }, { 7055, 10, -4 }, { -1046, 10, -4 }, { 21992, 10, -4 }, { -5459, 10, -4 }, { 1879, 10, -4 }, { 13746, 10, -4 }, { -22771, 10, -4 }, { -13841, 10, -4 }, { 8913, 10, -4 }, { 14303, 10, -4 }, { -11298, 10, -4 }, { -5996, 10, -4 }, { 17407, 10, -4 }, { 26099, 10, -4 }, { 13702, 10, -4 }, { 8814, 10, -4 }, { -22348, 10, -4 }, { 4212, 10, -4 }, { 4299, 10, -4 }, { 452, 10, -3 }, { 25334, 10, -4 }, { 24801, 10, -4 }, { 27432, 10, -4 }, { 35, 10, -3 }, { -7119, 10, -4 }, { 22858, 10, -4 }, { 15508, 10, -4 }, { 12122, 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 "005A356100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 337698, 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 { 25371, 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 { "10366900 7 17898022226264926205", "10670039 82 17834967743243547436", "11221954 11 18130227176586703464", "11582403 64 15940859716069288493", "11640471 11 18199739246423528893", "11725454 13 16808106066793088797", "12173636 292 18339641247401400670", "12633257 1 18263905727656944104", "12788726 201 17974568310092709554", "13134695 92 17469033363573267811", "13140716 1 18260541187172969866", "13583140 156 18117847590680872913", "13878862 14 17611732419770990109", "13965767 371 18042106696840429556", "14123250 116 17989211459891322873", "14123255 52 18340207397163804061", "14142880 1 18262503914064780413", "14178342 30 18260823851839466118", "146900 427 18197790908126029833", "14787075 74 18198332047955589615", "14955137 171 17905046954505292882", "15295992 7 18410586084659958234", "18186145 218 18272939293193597668", "20510252 161 18195241345890991799", "20671657 1 18266170630592909886", "20671657 53 11599429248906962741", "21524375 3 18337393746834498559", "21731228 192 18259704497462964386", "21864079 5 17916025646811989809", "22182937 141 18271249412203734873", "22749437 52 18199741600129716096", "23419403 2 16972026752966521367", "23557571 272 17760656163052243358", "23558518 356 18336548342873226142", "23559900 14 18131073706646539462", "283562 15 18264765652486178735", "31174 14 17537163545247914463", "46194498 28 11598563925056709841", "474 4 18270675368349748937", "495365 180 17752758031616618813", "5262128 65 11095585793488940223", "526903 126 18271236235317826289", "57003041 12 18409733992770188491", "57100710 29 16697242197378910241", "7399639 24 17699294566505433958", "7808743 9 18117009981922466604", "81228 2 17972042706209187702", "84936 182 18267860579938440737", "9981440 41 17914034650813715456" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38787, 10, -2 }, { 691, 10, -2 }, { 408, 10, -2 }, { 164, 10, -2 }, { 181, 10, -2 }, { 91, 10, -2 }, { -45, 10, -2 }, { -797, 10, -2 }, { -3, 10, -1 }, { 101, 10, -2 }, { -217, 10, -2 }, { -8, 10, -2 }, { 11, 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 { 777185, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2305, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 11, 25, 18, 12, 14, 19, 21, 35, 23, 33, 39, 10, 34, 29, 20, 24, 26, 40, 28, 32, 37, 1, 13, 31, 3, 4, 36, 38, 16, 17, 22, 30, 6, 8, 7, 9, 5, 15, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.33", "12 0.56", "13 0.57", "14 0.21", "15 0.3", "16 -0.14", "18 0.71", "19 0.28", "2 -0.57", "3 -0.43", "34 0.15", "4 -0.57", "5 -0.81", "6 -0.47", "7 0.27", "8 0.27" } }, { 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 { 68, 10, -1 } }, { 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 { "5", "1 2 acceptor", "1 4 acceptor", "1 5 cation", "5 1 6 12 13 14 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }