PC-Compounds ::= { { id { id cid 25237202 }, 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 }, element { cl, cl, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 13, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20 }, aid2 { 12, 14, 11, 5, 11, 26, 16, 18, 20, 8, 9, 10, 11, 21, 22, 12, 23, 13, 24, 14, 14, 25, 16, 17, 18, 27, 19, 28, 29, 20, 30, 31 }, order { single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 16, rtop 15, rbottom 27, 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 }, conformers { { x { { -44028, 10, -4 }, { -64882, 10, -4 }, { -402, 10, -3 }, { 6359, 10, -4 }, { 17993, 10, -4 }, { 62878, 10, -4 }, { -2848, 10, -3 }, { -16397, 10, -4 }, { -30667, 10, -4 }, { -37475, 10, -4 }, { -4255, 10, -4 }, { -41851, 10, -4 }, { -48656, 10, -4 }, { -50844, 10, -4 }, { 40637, 10, -4 }, { 27257, 10, -4 }, { 43837, 10, -4 }, { 50425, 10, -4 }, { 56546, 10, -4 }, { 65621, 10, -4 }, { -14198, 10, -4 }, { -18622, 10, -4 }, { -2361, 10, -3 }, { -35868, 10, -4 }, { -5556, 10, -3 }, { 5836, 10, -4 }, { 25591, 10, -4 }, { 3662, 10, -3 }, { 48549, 10, -4 }, { 59264, 10, -4 }, { 75666, 10, -4 } }, y { { -29517, 10, -4 }, { -11008, 10, -4 }, { 1961, 10, -3 }, { 6648, 10, -4 }, { 6085, 10, -4 }, { -11817, 10, -4 }, { 705, 10, -3 }, { 13264, 10, -4 }, { -6687, 10, -4 }, { 15026, 10, -4 }, { 13689, 10, -4 }, { -12447, 10, -4 }, { 9268, 10, -4 }, { -4469, 10, -4 }, { -2481, 10, -4 }, { -729, 10, -4 }, { 317, 10, -3 }, { -982, 10, -3 }, { 1337, 10, -4 }, { -6172, 10, -4 }, { 8001, 10, -4 }, { 23598, 10, -4 }, { -1286, 10, -3 }, { 25737, 10, -4 }, { 15633, 10, -4 }, { 1834, 10, -4 }, { -5577, 10, -4 }, { 9035, 10, -4 }, { -14483, 10, -4 }, { 5648, 10, -4 }, { -7897, 10, -4 } }, z { { -2912, 10, -4 }, { 13524, 10, -4 }, { 7127, 10, -4 }, { -9054, 10, -4 }, { -2181, 10, -4 }, { -382, 10, -3 }, { -6212, 10, -4 }, { -12704, 10, -4 }, { -7259, 10, -4 }, { 863, 10, -4 }, { -3635, 10, -4 }, { -123, 10, -3 }, { 689, 10, -3 }, { 5845, 10, -4 }, { -218, 10, -3 }, { -81, 10, -2 }, { 10116, 10, -4 }, { -8687, 10, -4 }, { 15451, 10, -4 }, { 8156, 10, -4 }, { -22075, 10, -4 }, { -15661, 10, -4 }, { -12774, 10, -4 }, { 1765, 10, -4 }, { 12368, 10, -4 }, { -17978, 10, -4 }, { -17901, 10, -4 }, { 15732, 10, -4 }, { -18311, 10, -4 }, { 25019, 10, -4 }, { 11879, 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 "018116D200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 47245, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30451, 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 { "106641 1 15626220247977388807", "11045977 3 18059850671044218800", "11089746 13 10519696779243392910", "12596602 18 15770058345589868671", "12616971 3 17894638049464710484", "13288520 33 17821731628745918125", "13668630 136 16587744222486344794", "1420 363 18342738499212048460", "14251751 18 18410572920036491530", "14251752 14 16950555572299404925", "14251764 18 15841546388562543177", "14341114 176 17704071777156056632", "14528608 73 8214141850370854452", "15183329 4 10881392132695608188", "15188451 53 18341606075192205511", "15348495 7 18060414754968999386", "15537594 2 18040714744999748643", "15716309 27 18260548918087306564", "17093844 174 18334569123396618013", "17349148 13 17240205400476854636", "17780758 139 18343302570130971497", "17844677 252 18411984641860225040", "190975 80 18270116936712180346", "200 152 16515402937300385684", "20281389 69 12967130493118692882", "20645477 70 14346075262301485056", "21150785 3 16443072703497464782", "21403212 168 18342748382591264291", "21623969 137 17561365080549788758", "21637258 2 17821728368849714725", "22061861 79 14056717929158502354", "22122407 14 14979961405962273507", "221357 26 12901545758192981975", "23081809 10 16298387916684870068", "23198884 109 13406788918294675607", "23402539 116 16298384617575064932", "23522609 53 17533530900268882428", "23559900 14 18268140032771824337", "26918003 58 18201717332008295244", "270888 7 11167682962057588675", "2767999 5 11959731559971518850", "2838139 119 9511468800874450071", "312425 54 18131074813751478971", "3383291 50 18336551611977173051", "351380 3 17676488345438708858", "397830 11 18271515503013760512", "5104073 3 18057895834471022809", "5364581 5 17844797281867132625", "559249 180 18186238421077957909", "5924683 9 17274530049072959951", "59682541 52 11097839801364631096", "7062679 6 11455893572168151146", "999808 66 17604446171082584043" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39452, 10, -2 }, { 1858, 10, -2 }, { 197, 10, -2 }, { 124, 10, -2 }, { 1507, 10, -2 }, { 73, 10, -2 }, { -21, 10, -2 }, { 883, 10, -2 }, { -637, 10, -2 }, { -295, 10, -2 }, { 2, 10, -1 }, { 38, 10, -2 }, { -2, 10, -2 }, { 44, 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 { 817745, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2259, 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 { 1, 37, 30, 43, 44, 31, 10, 32, 47, 34, 21, 45, 33, 11, 28, 48, 42, 38, 50, 23, 41, 25, 20, 14, 19, 2, 49, 5, 12, 8, 3, 36, 13, 24, 17, 16, 46, 29, 18, 9, 4, 7, 6, 40, 27, 15, 22, 39, 26, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 -0.15", "11 0.57", "12 0.18", "13 -0.15", "14 0.18", "15 0.09", "16 0.3", "17 -0.15", "18 0.16", "19 -0.15", "2 -0.18", "20 0.16", "23 0.15", "24 0.15", "25 0.15", "26 0.37", "27 0.06", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.37", "5 -0.51", "6 -0.62", "7 -0.14", "8 0.2", "9 -0.15" } }, { 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 { 5, 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 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "6 6 15 17 18 19 20 rings", "6 7 9 10 12 13 14 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }