PC-Compounds ::= { { id { id cid 72279 }, 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 }, element { o, o, o, c, c, 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, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 5, 6, 8, 12, 28, 5, 8, 10, 11, 7, 9, 14, 15, 9, 19, 12, 20, 13, 21, 13, 22, 16, 23, 17, 24, 18, 25, 18, 26, 27 }, order { single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, 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, 27, 28 }, conformers { { x { { 1078, 10, -4 }, { -15002, 10, -4 }, { -53959, 10, -4 }, { -18704, 10, -4 }, { -12548, 10, -4 }, { 9051, 10, -4 }, { 23541, 10, -4 }, { -10278, 10, -4 }, { 4319, 10, -4 }, { -32634, 10, -4 }, { -2031, 10, -3 }, { -40372, 10, -4 }, { -34226, 10, -4 }, { 32427, 10, -4 }, { 28429, 10, -4 }, { 46113, 10, -4 }, { 42116, 10, -4 }, { 50958, 10, -4 }, { 10571, 10, -4 }, { -37475, 10, -4 }, { -15607, 10, -4 }, { -4024, 10, -3 }, { 29034, 10, -4 }, { 21776, 10, -4 }, { 52997, 10, -4 }, { 45894, 10, -4 }, { 61613, 10, -4 }, { -56508, 10, -4 } }, y { { 8481, 10, -4 }, { -28796, 10, -4 }, { 4086, 10, -4 }, { -5559, 10, -4 }, { 6894, 10, -4 }, { -2803, 10, -4 }, { 3, 10, -3 }, { -17559, 10, -4 }, { -15319, 10, -4 }, { -6578, 10, -4 }, { 18432, 10, -4 }, { 4979, 10, -4 }, { 17455, 10, -4 }, { -9373, 10, -4 }, { 12127, 10, -4 }, { -6696, 10, -4 }, { 14805, 10, -4 }, { 5393, 10, -4 }, { -24111, 10, -4 }, { -16267, 10, -4 }, { 28184, 10, -4 }, { 26463, 10, -4 }, { -1881, 10, -3 }, { 19608, 10, -4 }, { -14, 10, -1 }, { 2421, 10, -3 }, { 7482, 10, -4 }, { -526, 10, -3 } }, z { { -763, 10, -4 }, { 2648, 10, -4 }, { -6, 10, -2 }, { 483, 10, -4 }, { -667, 10, -4 }, { 404, 10, -4 }, { 115, 10, -4 }, { 164, 10, -3 }, { 1503, 10, -4 }, { 516, 10, -4 }, { -1798, 10, -4 }, { -612, 10, -4 }, { -1767, 10, -4 }, { -5159, 10, -4 }, { 5109, 10, -4 }, { -5438, 10, -4 }, { 483, 10, -3 }, { -444, 10, -4 }, { 2538, 10, -4 }, { 1408, 10, -4 }, { -2703, 10, -4 }, { -2651, 10, -4 }, { -9347, 10, -4 }, { 9351, 10, -4 }, { -9589, 10, -4 }, { 8733, 10, -4 }, { -669, 10, -4 }, { 273, 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 "00011A5700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 541733, 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 { 30474, 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 17688874558859626075", "10498660 4 18262231110580100037", "10608611 8 18341610468980555368", "10646746 165 18409730660244656404", "11132069 177 18335701662853090060", "11578080 2 16484987310017692506", "12173636 292 18409163277526445829", "12236239 1 17240483619868205508", "12390115 104 18198920127483591617", "12403259 415 18336542729193059029", "12500047 106 18410853278749129054", "12916748 109 18409733945430563657", "12969540 114 18262217968417316533", "13081056 2 18412825772180786116", "13140716 1 18119537784607262417", "13544592 145 18341340998448077806", "15042514 8 18263087781010534627", "15196674 1 18411418431556445570", "15219456 202 18343867740534946958", "15375358 24 18343585148761315886", "15536298 74 18342175548968515716", "18186145 218 18341894035200202672", "200 152 17060619988431277192", "20279233 1 18272096006645940446", "20510252 161 18342458110493253561", "20602899 9 16200433593543996855", "20645477 56 18409167735765750168", "20645477 70 17418101975510017550", "21033648 29 18337377280046404329", "21267235 1 18410583872176774543", "21524375 3 18336548222440159291", "221357 26 18130787824084278200", "22224240 67 18410020927647150627", "23227448 37 18339641255965006836", "23402539 116 18412819209744843951", "23402655 69 18131350804476659788", "23557571 272 18269565003587568406", "23558518 356 17755298216761350608", "23559900 14 18342458145496173502", "3004659 81 18262246500587346158", "335352 9 18410856530261009510", "351380 180 18342454842001730164", "3545911 37 18413109472488509316", "366044 4 18408322177133167651", "4028521 119 18410006620077313645", "4214541 1 18411419518599961320", "474 4 16806739567350863020", "474229 33 18409729565138973547", "495365 180 17489575793261065322", "4990 188 18131355167941698268", "5104073 3 18410012104702987706", "633830 44 18200590276913466901", "69090 78 18342736325383850118", "7364860 26 18194962946512136010", "77779 3 18413389830509926996", "9709674 26 18342744035256575374" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35282, 10, -2 }, { 1001, 10, -2 }, { 207, 10, -2 }, { 67, 10, -2 }, { 287, 10, -2 }, { 68, 10, -2 }, { 0, 10, 0 }, { -304, 10, -2 }, { 55, 10, -2 }, { -82, 10, -2 }, { -15, 10, -2 }, { 23, 10, -2 }, { -1, 10, -2 }, { 65, 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 { 787715, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1864, 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 "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 { "28", "1 -0.16", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "3 -0.53", "4 0.09", "5 0.08", "6 0.05", "7 0.03", "8 0.47", "9 -0.14" } }, { 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 { 1, 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 acceptor", "1 3 donor", "6 1 4 5 6 8 9 rings", "6 4 5 10 11 12 13 rings", "6 7 14 15 16 17 18 rings" } } }, count { heavy-atom 18, 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 } } }