PC-Compounds ::= { { id { id cid 53007632 }, 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 { f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18 }, aid2 { 19, 10, 7, 10, 22, 5, 9, 6, 8, 10, 20, 21, 9, 11, 13, 14, 12, 15, 23, 16, 24, 17, 25, 18, 26, 16, 27, 28, 19, 29, 19, 30 }, order { single, double, single, single, single, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, 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, 26, 27, 28, 29, 30 }, conformers { { x { { -57973, 10, -4 }, { 6111, 10, -4 }, { 21997, 10, -4 }, { 5361, 10, -4 }, { -2653, 10, -4 }, { 228, 10, -3 }, { 27143, 10, -4 }, { -17307, 10, -4 }, { 1937, 10, -3 }, { 10033, 10, -4 }, { 4113, 10, -3 }, { 26038, 10, -4 }, { -25662, 10, -4 }, { -22692, 10, -4 }, { 47495, 10, -4 }, { 39942, 10, -4 }, { -394, 10, -2 }, { -36429, 10, -4 }, { -44783, 10, -4 }, { -5821, 10, -4 }, { 8748, 10, -4 }, { 28174, 10, -4 }, { 47255, 10, -4 }, { 20279, 10, -4 }, { -21797, 10, -4 }, { -16391, 10, -4 }, { 58314, 10, -4 }, { 44808, 10, -4 }, { -45903, 10, -4 }, { -40629, 10, -4 } }, y { { -6608, 10, -4 }, { 33262, 10, -4 }, { 16922, 10, -4 }, { -8595, 10, -4 }, { 546, 10, -4 }, { 12961, 10, -4 }, { 3848, 10, -4 }, { -1349, 10, -4 }, { -7711, 10, -4 }, { 21881, 10, -4 }, { 2716, 10, -4 }, { -19996, 10, -4 }, { 9741, 10, -4 }, { -14213, 10, -4 }, { -9563, 10, -4 }, { -20927, 10, -4 }, { 7968, 10, -4 }, { -15988, 10, -4 }, { -4898, 10, -4 }, { 18702, 10, -4 }, { 10028, 10, -4 }, { 23693, 10, -4 }, { 11521, 10, -4 }, { -29112, 10, -4 }, { 19886, 10, -4 }, { -23001, 10, -4 }, { -10222, 10, -4 }, { -30548, 10, -4 }, { 16595, 10, -4 }, { -26, 10, -1 } }, z { { -3243, 10, -4 }, { -1662, 10, -4 }, { -3708, 10, -4 }, { -1098, 10, -4 }, { 3342, 10, -4 }, { 10232, 10, -4 }, { -2228, 10, -4 }, { 1603, 10, -4 }, { -119, 10, -4 }, { 951, 10, -4 }, { -3236, 10, -4 }, { 1541, 10, -4 }, { 27, 10, -3 }, { 13, 10, -2 }, { -1548, 10, -4 }, { 966, 10, -4 }, { -1365, 10, -4 }, { -333, 10, -4 }, { -1665, 10, -4 }, { 14808, 10, -4 }, { 18599, 10, -4 }, { -8119, 10, -4 }, { -509, 10, -3 }, { 3055, 10, -4 }, { 148, 10, -4 }, { 2391, 10, -4 }, { -2179, 10, -4 }, { 2251, 10, -4 }, { -2473, 10, -4 }, { -554, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0328D51000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 680091, 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 { 30458, 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 { "10062212 137 18202562869740839959", "10967382 1 18410576214556112338", "11471102 20 18410011069636934996", "116883 192 18196376909874910924", "12236239 1 17989490714269266075", "13134695 92 17917703638847171417", "13862211 1 18410572851813374194", "14576447 43 18412824707160713670", "14790565 3 17618789050595354953", "15196674 1 18411138008862637644", "15352361 1 18411136913630048982", "15442244 35 18411984624453073961", "15536298 74 18343018938611290248", "18186145 218 17603579746807754163", "200 152 18273214188058832155", "20369508 70 18272647982441085712", "20612939 158 18334299802712962717", "20645477 70 18412827992700016350", "21029758 11 18410855455922923945", "21250096 35 18342457023792388554", "21267235 1 18340215115373087246", "21478907 32 18121499059863962410", "221357 26 18335412461942377261", "221490 88 18263651834211115475", "22289505 5 18334568027799851077", "22854114 59 9583518719958716223", "23402539 116 18270394984320819551", "23557571 272 18129104424943149316", "23559900 14 18338509854653320835", "2871803 45 18335986376878811010", "2916195 48 12180426685398606206", "3004659 81 18187083910870264062", "335352 9 18339080389730295445", "34934 24 18340763836484744902", "350125 39 18411703158746961785", "4214541 1 18410012100819411199", "46194498 28 17604149328132620125", "465052 167 18272938262591636735", "4921388 177 16515697679541844003", "5104073 3 18413673517378854843", "58051976 100 18339079401687519687", "7164475 11 18191309269678465508", "7364860 26 18269552904453718552", "7495541 125 18261398896547516835", "77779 3 18408605863849230615", "9709674 26 18191306181328357091", "9981440 41 17401482044748384729" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36791, 10, -2 }, { 976, 10, -2 }, { 249, 10, -2 }, { 69, 10, -2 }, { 512, 10, -2 }, { 132, 10, -2 }, { -7, 10, -2 }, { -468, 10, -2 }, { 128, 10, -2 }, { -12, 10, -1 }, { -1, 10, -2 }, { -4, 10, -2 }, { 7, 10, -2 }, { -2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 81068, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1959, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 3, 1, 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 -0.19", "10 0.57", "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 0.19", "2 -0.57", "22 0.37", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "4 -0.63", "5 0.3", "6 0.12", "7 0.12", "8 0.09", "9 0.18" } }, { 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 { 14, 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 { "6", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "6 7 9 11 12 15 16 rings", "6 8 13 14 17 18 19 rings", "7 3 4 5 6 7 9 10 rings" } } }, count { heavy-atom 19, 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 5 } } }