PC-Compounds ::= { { id { id cid 47608 }, 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 }, element { o, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 12, 7, 8, 12, 4, 11, 15, 6, 15, 30, 34, 35, 9, 21, 22, 10, 23, 24, 11, 25, 26, 11, 13, 14, 15, 27, 16, 17, 18, 28, 19, 29, 20, 31, 20, 32, 33 }, order { double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -27141, 10, -4 }, { -7148, 10, -4 }, { 3384, 10, -3 }, { 41707, 10, -4 }, { 4446, 10, -3 }, { 39094, 10, -4 }, { 426, 10, -4 }, { 299, 10, -4 }, { 12531, 10, -4 }, { 14863, 10, -4 }, { 20757, 10, -4 }, { -20763, 10, -4 }, { 22977, 10, -4 }, { -28274, 10, -4 }, { 36279, 10, -4 }, { -34499, 10, -4 }, { -29102, 10, -4 }, { -41615, 10, -4 }, { -36216, 10, -4 }, { -42476, 10, -4 }, { 3513, 10, -4 }, { -5857, 10, -4 }, { -4344, 10, -4 }, { -527, 10, -4 }, { 18652, 10, -4 }, { 9251, 10, -4 }, { 18606, 10, -4 }, { -3388, 10, -3 }, { -24255, 10, -4 }, { 54127, 10, -4 }, { -46483, 10, -4 }, { -36881, 10, -4 }, { -48014, 10, -4 }, { 45984, 10, -4 }, { 3758, 10, -3 } }, y { { 24194, 10, -4 }, { 1317, 10, -3 }, { 14043, 10, -4 }, { 2983, 10, -4 }, { -20068, 10, -4 }, { -32609, 10, -4 }, { 25545, 10, -4 }, { 673, 10, -4 }, { 25776, 10, -4 }, { 1461, 10, -4 }, { 133, 10, -2 }, { 13855, 10, -4 }, { -9782, 10, -4 }, { 1252, 10, -4 }, { -8581, 10, -4 }, { -4097, 10, -4 }, { -5253, 10, -4 }, { -1605, 10, -3 }, { -17206, 10, -4 }, { -22605, 10, -4 }, { 25899, 10, -4 }, { 34311, 10, -4 }, { -7538, 10, -4 }, { -1497, 10, -4 }, { 34604, 10, -4 }, { 2641, 10, -3 }, { -19066, 10, -4 }, { 932, 10, -4 }, { -1131, 10, -4 }, { -19154, 10, -4 }, { -20254, 10, -4 }, { -22311, 10, -4 }, { -31912, 10, -4 }, { -38539, 10, -4 }, { -36694, 10, -4 } }, z { { -126, 10, -3 }, { 3822, 10, -4 }, { -5383, 10, -4 }, { -4399, 10, -4 }, { 953, 10, -4 }, { 2529, 10, -4 }, { 5697, 10, -4 }, { 6098, 10, -4 }, { -3553, 10, -4 }, { 2347, 10, -4 }, { -1996, 10, -4 }, { 674, 10, -4 }, { 3353, 10, -4 }, { -421, 10, -4 }, { -112, 10, -4 }, { 10823, 10, -4 }, { -12699, 10, -4 }, { 9778, 10, -4 }, { -13743, 10, -4 }, { -2506, 10, -4 }, { 1622, 10, -3 }, { 3825, 10, -4 }, { 574, 10, -4 }, { 16815, 10, -4 }, { -1399, 10, -4 }, { -14, 10, -1 }, { 6895, 10, -4 }, { 20437, 10, -4 }, { -2151, 10, -3 }, { -1932, 10, -4 }, { 18529, 10, -4 }, { -23306, 10, -4 }, { -332, 10, -3 }, { 7132, 10, -4 }, { -6686, 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 "0000B9F800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 630752, 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 { 42161, 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 18337670806573980472", "10616163 171 18269274573371982438", "11578080 2 17774706667519996425", "12174731 88 16889469751008148154", "12553582 1 18342173427254775391", "12633257 1 16486704674804053155", "13140716 1 18269557152234396736", "13544653 18 18409450301447733268", "14576447 43 18411420652576757782", "14767858 380 18262817275696445892", "14787075 74 17914332635397629880", "15239191 94 18272370909963907535", "15352361 1 18410854347784756458", "15375462 189 18129668628747725481", "15537594 2 18270694171785077887", "17349148 13 18187080676759721696", "17492 89 18410013200157647762", "18186145 218 17240203209737559248", "19141452 34 18196092131746953392", "20281475 54 18341895220732294449", "20291156 8 18412825784965149405", "20645477 70 18191573367085536719", "21315759 227 18040431135255746778", "21634736 98 18268144443022248886", "21713013 43 17604143822332802895", "221490 88 18335706061121062912", "22646028 28 18271525394238760991", "23379529 103 18199197183139492974", "23402539 116 18262516988419989258", "235170 7 16950278537617674070", "23559900 14 18268421335944107512", "23598288 3 18271808978223982933", "2871803 45 18188483692019074763", "46194498 28 17314229045442482647", "4921388 177 16660365913592521731", "5104073 3 18341330003189291296", "559249 180 18121212082960078155", "59682541 52 18052228947621525687", "633830 44 17023195868371023064", "7970288 3 18412823620513739727", "88748 71 18335705996554531418", "9709674 26 18261118494953947282" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38082, 10, -2 }, { 932, 10, -2 }, { 316, 10, -2 }, { 98, 10, -2 }, { 77, 10, -2 }, { 23, 10, -2 }, { 1, 10, -1 }, { 728, 10, -2 }, { 55, 10, -2 }, { 145, 10, -2 }, { -5, 10, -2 }, { -95, 10, -2 }, { 2, 10, -1 }, { -64, 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 { 823195, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2073, 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, 13, 11, 10, 9, 15, 12, 2, 14, 17, 18, 16, 19, 8, 7, 4, 6, 5, 3 } } } } }, 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 -0.57", "10 -0.14", "11 0.17", "12 0.54", "13 -0.15", "14 0.09", "15 0.41", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.66", "20 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.31", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.36", "35 0.36", "4 -0.31", "5 -0.51", "6 -0.71", "7 0.3", "8 0.44", "9 0.14" } }, { 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 { 38, 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 { "8", "1 1 acceptor", "1 3 acceptor", "1 5 donor", "1 6 donor", "3 4 5 15 cation", "6 14 16 17 18 19 20 rings", "6 2 7 8 9 10 11 rings", "6 3 4 10 11 13 15 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 3 } } }