PC-Compounds ::= { { id { id cid 68846 }, 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 }, element { s, o, n, n, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 7, 8, 9, 5, 6, 9, 10, 19, 20, 7, 11, 8, 12, 13, 14, 10, 21, 22, 15, 23, 16, 24, 17, 25, 18, 26, 17, 27, 18, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, double, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, 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, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { -1758, 10, -3 }, { 10934, 10, -4 }, { 852, 10, -4 }, { 3197, 10, -3 }, { 2284, 10, -4 }, { -12631, 10, -4 }, { -554, 10, -3 }, { -21921, 10, -4 }, { 117, 10, -2 }, { 25322, 10, -4 }, { 11291, 10, -4 }, { -16962, 10, -4 }, { -3839, 10, -4 }, { -34888, 10, -4 }, { 12893, 10, -4 }, { -29905, 10, -4 }, { 5393, 10, -4 }, { -38857, 10, -4 }, { 4539, 10, -3 }, { 24095, 10, -4 }, { 30812, 10, -4 }, { 24394, 10, -4 }, { 17064, 10, -4 }, { -1066, 10, -3 }, { -974, 10, -3 }, { -42032, 10, -4 }, { 19954, 10, -4 }, { -32977, 10, -4 }, { 6613, 10, -4 }, { -48908, 10, -4 }, { 5146, 10, -3 }, { 45065, 10, -4 }, { 50607, 10, -4 }, { 29768, 10, -4 }, { 21937, 10, -4 }, { 14661, 10, -4 } }, y { { -1284, 10, -3 }, { 219, 10, -2 }, { 1848, 10, -4 }, { 18355, 10, -4 }, { -12479, 10, -4 }, { 6955, 10, -4 }, { -20244, 10, -4 }, { 1017, 10, -4 }, { 10585, 10, -4 }, { 6275, 10, -4 }, { -19209, 10, -4 }, { 18073, 10, -4 }, { -34167, 10, -4 }, { 6247, 10, -4 }, { -33071, 10, -4 }, { 23193, 10, -4 }, { -40545, 10, -4 }, { 17311, 10, -4 }, { 15435, 10, -4 }, { 25361, 10, -4 }, { 1703, 10, -4 }, { -925, 10, -4 }, { -13754, 10, -4 }, { 22799, 10, -4 }, { -40205, 10, -4 }, { 1761, 10, -4 }, { -37993, 10, -4 }, { 31731, 10, -4 }, { -51322, 10, -4 }, { 21278, 10, -4 }, { 1048, 10, -3 }, { 8989, 10, -4 }, { 24704, 10, -4 }, { 33967, 10, -4 }, { 18882, 10, -4 }, { 29629, 10, -4 } }, z { { 16641, 10, -4 }, { -10986, 10, -4 }, { -3723, 10, -4 }, { 3321, 10, -4 }, { -2771, 10, -4 }, { -2376, 10, -4 }, { 5925, 10, -4 }, { 6384, 10, -4 }, { -6105, 10, -4 }, { -994, 10, -4 }, { -11244, 10, -4 }, { -9841, 10, -4 }, { 6548, 10, -4 }, { 7728, 10, -4 }, { -10664, 10, -4 }, { -8523, 10, -4 }, { -1689, 10, -4 }, { 297, 10, -4 }, { 8525, 10, -4 }, { 13547, 10, -4 }, { -9286, 10, -4 }, { 7209, 10, -4 }, { -18669, 10, -4 }, { -17303, 10, -4 }, { 13409, 10, -4 }, { 14599, 10, -4 }, { -17288, 10, -4 }, { -14494, 10, -4 }, { -1193, 10, -4 }, { 1349, 10, -4 }, { 865, 10, -4 }, { 17383, 10, -4 }, { 11153, 10, -4 }, { 17313, 10, -4 }, { 22133, 10, -4 }, { 10054, 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 "00010CEE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 936304, 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 { 2541, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 17836129788723863913", "10764073 3 13485828230400910173", "108231 29 17615415761747438187", "10871710 139 16965499330436886692", "11265709 11 17113255001617368362", "11357001 24 17976534241336538954", "11370993 70 18341328972017403008", "12035758 1 18337399227729720146", "12553582 1 17113543615093384591", "12643181 29 18412827998323896348", "12716301 132 17824289118102999378", "12788726 201 17685495742652264338", "12839892 36 18337387244660129435", "13004483 165 17476061905859949234", "13134695 92 17691401915184237407", "13140716 1 18337110072844958338", "13681431 1 17767959835968209906", "14022347 108 16822528721381245998", "14790565 3 15599487400496048932", "15042514 8 17976541937628107826", "15230672 131 18408610267435447046", "16110190 28 18262777616195262130", "16945 1 18124594176395298103", "19049666 15 17973733467472323141", "19930374 2 18193567889314810083", "20600515 1 16455149442400132018", "20832881 197 17399242945759238785", "21029758 11 17617380576151817679", "21033648 29 18271232924151937936", "21041028 32 17478058155040492169", "21524375 3 18341326781494105573", "21731228 192 18411696625304911728", "22112679 90 17184483551066133980", "22182313 1 17895766067718948357", "23388829 49 16179329897872082537", "23402539 116 18053095418017484815", "23419403 2 17758720725733311931", "23559900 14 17898586284166695671", "23728640 28 18193544778364686090", "25222932 49 15366476203366040769", "2748010 2 18117869713878293835", "3091708 16 9408017980994534542", "3187 122 16613879905615123161", "352729 6 18118136976818524693", "4663303 62 18194966240672372101", "532947 4 18269272361985986486", "58807428 26 18335707151979472467", "7364860 26 18195808457962842741", "81228 2 17764027269438692014", "84936 182 18200313191324975425", "84936 31 17700111232481559310", "90316 7 17545889681494652338", "9862522 239 18337385049720565042", "9981440 41 18412255130020254625" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39961, 10, -2 }, { 554, 10, -2 }, { 467, 10, -2 }, { 129, 10, -2 }, { 78, 10, -2 }, { 388, 10, -2 }, { 2, 10, -1 }, { -57, 10, -1 }, { 103, 10, -2 }, { -317, 10, -2 }, { -2, 10, -2 }, { 1, 10, -2 }, { -1, 10, -2 }, { 191, 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 { 851714, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2225, 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, 7, 8, 5, 2, 3, 6, 4 } } } } }, 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 -0.2", "10 0.33", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.27", "2 -0.57", "20 0.27", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.29", "30 0.15", "4 -0.81", "5 0.12", "6 0.12", "7 0.1", "8 0.1", "9 0.57" } }, { 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 { 34, 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 cation", "6 1 3 5 6 7 8 rings", "6 5 7 11 13 15 17 rings", "6 6 8 12 14 16 18 rings" } } }, count { heavy-atom 20, 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 1 } } }