PC-Compounds ::= { { id { id cid 54456837 }, 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 }, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 9, 29, 10, 30, 8, 5, 6, 8, 9, 19, 11, 20, 12, 14, 15, 13, 10, 11, 21, 13, 22, 23, 16, 24, 17, 25, 18, 26, 18, 27, 28 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 12, ltop 7, lbottom 22, right 13, rtop 8, rbottom 23, 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 }, conformers { { x { { 52327, 10, -4 }, { 53861, 10, -4 }, { 4954, 10, -4 }, { 1785, 10, -3 }, { 29198, 10, -4 }, { 18619, 10, -4 }, { -32462, 10, -4 }, { 4966, 10, -4 }, { 41314, 10, -4 }, { 42085, 10, -4 }, { 30736, 10, -4 }, { -19607, 10, -4 }, { -7567, 10, -4 }, { -33499, 10, -4 }, { -43751, 10, -4 }, { -45827, 10, -4 }, { -5608, 10, -3 }, { -57118, 10, -4 }, { 28637, 10, -4 }, { 10136, 10, -4 }, { 3122, 10, -3 }, { -20077, 10, -4 }, { -6763, 10, -4 }, { -25038, 10, -4 }, { -43136, 10, -4 }, { -46652, 10, -4 }, { -64872, 10, -4 }, { -66719, 10, -4 }, { 49921, 10, -4 }, { 52493, 10, -4 } }, y { { -10511, 10, -4 }, { 16591, 10, -4 }, { -22857, 10, -4 }, { -3675, 10, -4 }, { -10504, 10, -4 }, { 9924, 10, -4 }, { -2679, 10, -4 }, { -1087, 10, -3 }, { -3734, 10, -4 }, { 9866, 10, -4 }, { 16696, 10, -4 }, { -9182, 10, -4 }, { -3093, 10, -4 }, { 11191, 10, -4 }, { -10312, 10, -4 }, { 17429, 10, -4 }, { -4075, 10, -4 }, { 9795, 10, -4 }, { -21097, 10, -4 }, { 15541, 10, -4 }, { 27273, 10, -4 }, { -19775, 10, -4 }, { 7291, 10, -4 }, { 17523, 10, -4 }, { -21133, 10, -4 }, { 28224, 10, -4 }, { -10017, 10, -4 }, { 1465, 10, -3 }, { -198, 10, -2 }, { 25887, 10, -4 } }, z { { -787, 10, -3 }, { -1871, 10, -4 }, { 62, 10, -2 }, { 2169, 10, -4 }, { -2208, 10, -4 }, { 5172, 10, -4 }, { 442, 10, -4 }, { 3631, 10, -4 }, { -3583, 10, -4 }, { -58, 10, -3 }, { 3798, 10, -4 }, { 2443, 10, -4 }, { 1553, 10, -4 }, { 1494, 10, -4 }, { -2528, 10, -4 }, { -423, 10, -4 }, { -4445, 10, -4 }, { -3393, 10, -4 }, { -4604, 10, -4 }, { 8965, 10, -4 }, { 6251, 10, -4 }, { 4875, 10, -4 }, { -1381, 10, -4 }, { 3999, 10, -4 }, { -3401, 10, -4 }, { 444, 10, -4 }, { -6758, 10, -4 }, { -4874, 10, -4 }, { -9459, 10, -4 }, { 641, 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 "033EF20500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 543779, 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 { 25376, 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 { "10498660 4 18334851684963137885", "10595046 47 18341891896575436743", "11471102 20 18342178882179616058", "12107183 9 17619347611338937915", "12236239 1 18060701688986247421", "12596602 18 13118286966580807765", "12730499 353 18408612456466138483", "12916748 109 18408044034776538339", "13081056 2 18411135844478760289", "14251764 18 18259979384502863218", "14252887 29 8070034393125225312", "14528608 73 18410570695570538415", "15183329 4 18343306929258889764", "15196674 1 18411136935252864377", "15475509 35 12534801366670056060", "15788980 27 12895076219143069931", "17834072 33 18273212010710684919", "17834072 8 18342745096213269494", "17844677 252 18341338846463584369", "200 152 17561365075916944785", "20645477 70 18060145310565307270", "21267235 1 18412269441483929539", "212847 35 18334293171800149416", "21503847 285 17458069282897942228", "21652331 79 18335417950683929269", "221357 26 18273493464207719489", "22224240 67 8213848246833631758", "22289505 5 18343018857260125676", "23402539 116 18343015605579297742", "23402655 69 18272369788982653116", "23559900 14 18343297084866787019", "245318 6 17026297800878919292", "2916195 48 18340481278854587576", "29717793 49 17346605140543653676", "3004659 81 18410577258750097454", "335352 9 18409450281007138278", "34797466 226 17775292693947017981", "351380 180 18412824702749649725", "351380 3 11527953352312855869", "3545911 37 18334859399061511307", "4073 2 18114749325205474994", "4214541 1 18413388726882563029", "441001 317 18409449181147071313", "474 4 17967816076264090461", "495365 180 17560792290989478400", "4990 188 18202286887626517310", "5104073 3 18187083915075217235", "5281201 14 18273219672626385917", "542803 24 17240202123369166167", "59755656 520 17821723961617865498", "633830 44 18335696169790573630", "7495541 125 16629956745856446299", "77779 3 18412825776828966895", "90127 26 18334303066850918208" } }, { 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 }, { 1401, 10, -2 }, { 184, 10, -2 }, { 72, 10, -2 }, { 431, 10, -2 }, { 14, 10, -2 }, { 0, 10, 0 }, { 397, 10, -2 }, { 297, 10, -2 }, { -47, 10, -2 }, { -14, 10, -2 }, { -11, 10, -2 }, { -5, 10, -2 }, { 25, 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 { 761567, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1935, 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 "2012.02.08" }, value ivec { 1, 12, 14, 5, 4, 11, 7, 17, 19, 8, 6, 13, 10, 3, 20, 9, 16, 15, 2, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.53", "10 0.08", "11 -0.15", "12 -0.18", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.15", "2 -0.53", "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 0.15", "29 0.45", "3 -0.57", "30 0.45", "4 0.09", "5 -0.15", "6 -0.15", "7 0.03", "8 0.47", "9 0.08" } }, { 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 { 3, 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 1 donor", "1 2 donor", "1 3 acceptor", "6 4 5 6 9 10 11 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 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 14 } } }