PC-Compounds ::= { { id { id cid 24787167 }, 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 }, element { o, o, o, 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, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 14, 14, 15, 15 }, aid2 { 6, 11, 13, 25, 11, 5, 6, 8, 7, 9, 10, 11, 14, 12, 16, 17, 18, 19, 13, 20, 13, 21, 15, 22, 23, 24 }, order { single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -1161, 10, -4 }, { 448, 10, -2 }, { -22814, 10, -4 }, { 4526, 10, -4 }, { -9885, 10, -4 }, { 8374, 10, -4 }, { -19019, 10, -4 }, { 14777, 10, -4 }, { -13272, 10, -4 }, { 21752, 10, -4 }, { -14747, 10, -4 }, { 28238, 10, -4 }, { 31725, 10, -4 }, { -33342, 10, -4 }, { -39953, 10, -4 }, { 12613, 10, -4 }, { -10807, 10, -4 }, { -7772, 10, -4 }, { -23807, 10, -4 }, { 24332, 10, -4 }, { 35889, 10, -4 }, { -38772, 10, -4 }, { -50713, 10, -4 }, { -3502, 10, -3 }, { 50315, 10, -4 } }, y { { 1719, 10, -3 }, { 4882, 10, -4 }, { 23827, 10, -4 }, { -6435, 10, -4 }, { -9725, 10, -4 }, { 6919, 10, -4 }, { 256, 10, -4 }, { -16029, 10, -4 }, { -24433, 10, -4 }, { 10892, 10, -4 }, { 14574, 10, -4 }, { -12243, 10, -4 }, { 1221, 10, -4 }, { -1972, 10, -4 }, { -8925, 10, -4 }, { -26676, 10, -4 }, { -29575, 10, -4 }, { -29149, 10, -4 }, { -26387, 10, -4 }, { 21441, 10, -4 }, { -1996, 10, -3 }, { 2771, 10, -4 }, { -10099, 10, -4 }, { -13532, 10, -4 }, { -313, 10, -3 } }, z { { -36, 10, -3 }, { 1607, 10, -4 }, { -69, 10, -3 }, { -689, 10, -4 }, { -1523, 10, -4 }, { -178, 10, -4 }, { -1472, 10, -4 }, { -354, 10, -4 }, { -2488, 10, -4 }, { 576, 10, -4 }, { -815, 10, -4 }, { 408, 10, -4 }, { 863, 10, -4 }, { -2031, 10, -4 }, { 7147, 10, -4 }, { -622, 10, -4 }, { 6864, 10, -4 }, { -10712, 10, -4 }, { -4632, 10, -4 }, { 95, 10, -3 }, { 652, 10, -4 }, { -10155, 10, -4 }, { 6396, 10, -4 }, { 15642, 10, -4 }, { 1711, 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 "017A38DF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 533056, 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 { 25397, 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 { "10608611 8 18340200804541927032", "10967382 1 18411136969533273582", "11132069 177 18341887549831091402", "11471102 20 18410851066482275607", "12032990 46 18409736157391552975", "12251169 10 18341051907908613138", "12390115 104 18129399132356117512", "12932764 1 17489010609354846542", "13140716 1 18123188171395218451", "13221675 6 18411138056139036870", "13380535 76 18412261752891492350", "13581323 91 18334575758740898934", "14144814 61 18410855430200644850", "14325111 11 18338796706697204676", "15196674 1 18410573942212340678", "15209294 21 17774453702329785833", "15219456 202 18201158737388822750", "15309172 13 18342463642564052843", "15442244 35 18265892445925203298", "15536298 74 18343019939723727022", "15775835 57 18272936045918642930", "16945 1 18411973697823904406", "17844478 74 18334019388914609065", "193761 8 17834677098009434119", "200 152 18130776868139177389", "20510252 161 18272653406995414841", "20588541 1 18341897423765849407", "20871998 184 18343302548318447103", "21029758 27 18187935022600200493", "21267235 1 18410020956646765358", "21501502 16 18266175037229043712", "2334 1 17690559010540431661", "23402539 116 18342166795846447703", "23463225 33 18408603660435821894", "23559900 14 18054783980515892310", "2748010 2 18267021648392481597", "43471831 8 18262235508515815387", "5104073 3 18338795607396379544", "528886 8 18340481261632455194", "53812653 166 18271803579344324138", "69090 78 18272365399442102935", "8809292 202 18189055450613278026", "9709674 26 18412830170396316854" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29109, 10, -2 }, { 622, 10, -2 }, { 217, 10, -2 }, { 65, 10, -2 }, { 137, 10, -2 }, { 8, 10, -2 }, { 2, 10, -2 }, { -19, 10, -2 }, { 81, 10, -2 }, { -83, 10, -2 }, { -12, 10, -2 }, { -17, 10, -2 }, { -6, 10, -2 }, { 15, 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 { 631459, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1593, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.23", "10 -0.15", "11 0.71", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.3", "16 0.15", "2 -0.53", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.45", "3 -0.57", "4 0.03", "5 -0.17", "6 0.08", "7 0.01", "8 -0.15", "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 { "5", "1 15 hydrophobe", "1 2 donor", "1 3 acceptor", "6 1 4 5 6 7 11 rings", "6 4 6 8 10 12 13 rings" } } }, count { heavy-atom 15, 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 } } }