PC-Compounds ::= { { id { id cid 4028326 }, 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, 37, 38, 39, 40, 41, 42 }, element { s, n, n, c, c, c, c, c, c, c, 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, 2, 2, 3, 3, 4, 4, 5, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 6, 9, 4, 6, 7, 5, 6, 5, 8, 10, 9, 27, 12, 13, 11, 14, 15, 16, 17, 18, 28, 19, 29, 20, 30, 21, 31, 24, 32, 25, 33, 22, 34, 22, 35, 23, 36, 23, 37, 38, 39, 26, 40, 26, 41, 42 }, order { single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, 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, 37, 38, 39, 40, 41, 42 }, conformers { { x { { -20631, 10, -4 }, { -4232, 10, -4 }, { 749, 10, -3 }, { 8811, 10, -4 }, { 15874, 10, -4 }, { -438, 10, -3 }, { -16554, 10, -4 }, { 13153, 10, -4 }, { -26538, 10, -4 }, { 30169, 10, -4 }, { -40925, 10, -4 }, { 15256, 10, -4 }, { 1524, 10, -3 }, { 37105, 10, -4 }, { 3714, 10, -3 }, { -45887, 10, -4 }, { -49919, 10, -4 }, { 19456, 10, -4 }, { 19439, 10, -4 }, { 51011, 10, -4 }, { 51045, 10, -4 }, { 21546, 10, -4 }, { 5798, 10, -3 }, { -59585, 10, -4 }, { -63615, 10, -4 }, { -68448, 10, -4 }, { -17378, 10, -4 }, { 13673, 10, -4 }, { 13644, 10, -4 }, { 31821, 10, -4 }, { 31883, 10, -4 }, { -39245, 10, -4 }, { -46578, 10, -4 }, { 21099, 10, -4 }, { 21069, 10, -4 }, { 56411, 10, -4 }, { 56474, 10, -4 }, { 24816, 10, -4 }, { 68807, 10, -4 }, { -63354, 10, -4 }, { -7052, 10, -3 }, { -79112, 10, -4 } }, y { { -23003, 10, -4 }, { -3297, 10, -4 }, { -223, 10, -2 }, { 597, 10, -4 }, { -11314, 10, -4 }, { -16901, 10, -4 }, { 2806, 10, -4 }, { 14356, 10, -4 }, { -6242, 10, -4 }, { -12448, 10, -4 }, { -3475, 10, -4 }, { 20551, 10, -4 }, { 21439, 10, -4 }, { -12564, 10, -4 }, { -13433, 10, -4 }, { 8284, 10, -4 }, { -12547, 10, -4 }, { 33843, 10, -4 }, { 34733, 10, -4 }, { -13664, 10, -4 }, { -14534, 10, -4 }, { 40934, 10, -4 }, { -14649, 10, -4 }, { 10917, 10, -4 }, { -9912, 10, -4 }, { 1821, 10, -4 }, { 13569, 10, -4 }, { 15158, 10, -4 }, { 16746, 10, -4 }, { -11803, 10, -4 }, { -13356, 10, -4 }, { 15525, 10, -4 }, { -21704, 10, -4 }, { 38672, 10, -4 }, { 40255, 10, -4 }, { -13751, 10, -4 }, { -15298, 10, -4 }, { 51284, 10, -4 }, { -15505, 10, -4 }, { 20042, 10, -4 }, { -16968, 10, -4 }, { 3876, 10, -4 } }, z { { 753, 10, -4 }, { 51, 10, -4 }, { 753, 10, -4 }, { -67, 10, -4 }, { 372, 10, -4 }, { 538, 10, -4 }, { -173, 10, -4 }, { -563, 10, -4 }, { 11, 10, -3 }, { 433, 10, -4 }, { 138, 10, -4 }, { -12877, 10, -4 }, { 11267, 10, -4 }, { 12535, 10, -4 }, { -1161, 10, -3 }, { 593, 10, -3 }, { -5628, 10, -4 }, { -13365, 10, -4 }, { 10779, 10, -4 }, { 12596, 10, -4 }, { -11549, 10, -4 }, { -1537, 10, -4 }, { 555, 10, -4 }, { 596, 10, -3 }, { -5598, 10, -4 }, { 196, 10, -4 }, { -568, 10, -4 }, { -22187, 10, -4 }, { 20945, 10, -4 }, { 22009, 10, -4 }, { -21129, 10, -4 }, { 10588, 10, -4 }, { -10433, 10, -4 }, { -22954, 10, -4 }, { 19988, 10, -4 }, { 22018, 10, -4 }, { -20924, 10, -4 }, { -1916, 10, -4 }, { 601, 10, -4 }, { 10488, 10, -4 }, { -10127, 10, -4 }, { 212, 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 "003D77A600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 840966, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30702, 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 { "10050765 1 18193839469056493091", "10074138 170 15665313005561773851", "10162869 55 18342173333825941025", "10675989 125 18191599755571514428", "10763959 59 17822003212497531141", "10930396 42 18264744655345254210", "1100329 8 18410011065300224635", "11405975 8 18335139843098755043", "11421498 54 17532646837438087322", "11578080 2 16227766409349861088", "11582403 64 15550207890729268616", "11646440 116 18272657809510817363", "12035758 1 18337089225548360040", "12166972 35 18272932717593172273", "12403260 363 18413386545244957121", "12516196 113 18412261701594341394", "12549972 3 17823429368676594331", "12616971 3 18202286927198997119", "12741549 16 17274533219260004082", "12788726 201 18043249038303899410", "13140716 1 18336545031548574939", "13590594 115 18335708182809163569", "13878862 14 18263623187539108325", "13899415 154 18336554841364349770", "140371 6 18200609019971463243", "14068700 675 18272650112697509153", "14170010 4 18412260661842919344", "14347329 18 16154811463457511767", "14466204 15 18264204704197910129", "14739800 52 17773026677823803521", "14849402 71 18337676415891550377", "14950920 106 18118716342558900297", "14955137 171 18343023268059708854", "15420108 30 17841695607706250976", "15439362 3 18191025810295586404", "15475509 8 18199766746957018926", "15664445 248 18340779169723895734", "15849732 13 17775002371174147414", "15927050 60 17980200004835219974", "1601671 61 18339079281027430454", "17980427 23 17916000521474315078", "1813 80 18412266095477442390", "18222031 100 18341054030065802802", "18365409 1 17059196193883192535", "18681886 176 18273490178584176875", "18785283 64 18335421326016404076", "20028762 73 18201715154861219079", "20554085 129 17700408363437588480", "20612939 158 18335987544983146341", "20642791 105 17752752534306315140", "20642791 178 17899136302823336532", "20642791 239 17825419455423163860", "20691752 17 17241594190715327106", "21033648 144 18189325931048399471", "21033648 29 17273959281793873507", "21133665 82 17761785362244017380", "21285901 2 18057895636823821806", "21304253 13 18341889676246234424", "21304303 172 18129389202671024688", "21641784 216 17605291579259338884", "21709351 56 18411974746618883839", "21859007 373 17824516657424090189", "22311459 1 18409446960459718251", "23366157 5 17971469843792597734", "23558518 356 18048589610328816962", "23559900 14 18341889727648763379", "23569914 2 15288419591993068591", "23569943 247 17840316523177483343", "23576562 1 18264214775711811439", "24771293 8 18272357707698767656", "24771750 20 18118419568344379748", "249057 25 17918280866210322953", "249057 3 18341892979355549383", "283562 15 18119816811880245874", "3178227 256 18334870394030499443", "335352 9 18410856555535207455", "340366 18 18272650181564802415", "3411729 13 18267578190904057176", "345986 75 17461419357562967594", "350125 39 18408886213877085573", "469060 322 18193002513227249456", "474 4 18189051061815811337", "5104073 3 18337397153640175187", "513532 50 17774448299467090748", "5219985 9 18335980870814925770", "57527293 21 17985796377798921506", "5895379 119 17274003271007317417", "67856867 119 18341608261483279865", "7495541 125 17967540085760390731", "9841814 1 18260539039794427592", "9971528 1 18202565055647247330", "9981440 41 17618215556501672424" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52896, 10, -2 }, { 1405, 10, -2 }, { 379, 10, -2 }, { 112, 10, -2 }, { 1819, 10, -2 }, { 473, 10, -2 }, { 3, 10, -2 }, { -559, 10, -2 }, { -1, 10, -1 }, { -45, 10, -1 }, { 17, 10, -2 }, { -112, 10, -2 }, { 32, 10, -2 }, { -67, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1183838, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2817, 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 "2012.02.08" }, value ivec { 1, 2, 5, 7, 3, 4, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.16", "10 0.05", "11 0.03", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.33", "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 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.2", "40 0.15", "41 0.15", "42 0.15", "5 0.17", "6 0.24", "7 -0.18", "8 0.05", "9 0.07" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "6", "3 2 3 6 cation", "5 1 2 6 7 9 rings", "5 2 3 4 5 6 rings", "6 10 14 15 20 21 23 rings", "6 11 16 17 24 25 26 rings", "6 8 12 13 18 19 22 rings" } } }, count { heavy-atom 26, 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 } } }