PC-Compounds ::= { { id { id cid 39428307 }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, element { s, o, o, o, o, 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, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 12, 13, 11, 26, 32, 33, 33, 8, 11, 12, 12, 21, 9, 34, 35, 10, 36, 37, 15, 16, 13, 14, 17, 38, 18, 39, 19, 40, 22, 23, 20, 41, 20, 42, 43, 27, 28, 24, 44, 25, 45, 26, 46, 26, 47, 29, 48, 30, 49, 31, 50, 31, 51, 52, 33, 53, 54 }, order { single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 1, lbottom 11, right 14, rtop 38, rbottom 17, parity opposite, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 26639, 10, -4 }, { -5283, 10, -4 }, { -55325, 10, -4 }, { -71258, 10, -4 }, { -84398, 10, -4 }, { 17935, 10, -4 }, { 41623, 10, -4 }, { 17757, 10, -4 }, { 18169, 10, -4 }, { 6618, 10, -4 }, { 6185, 10, -4 }, { 29726, 10, -4 }, { 9603, 10, -4 }, { 455, 10, -4 }, { -5216, 10, -4 }, { 7777, 10, -4 }, { -14167, 10, -4 }, { -15892, 10, -4 }, { -2898, 10, -4 }, { -14733, 10, -4 }, { 52123, 10, -4 }, { -2078, 10, -3 }, { -21386, 10, -4 }, { -3461, 10, -3 }, { -35217, 10, -4 }, { -41828, 10, -4 }, { 57067, 10, -4 }, { 57597, 10, -4 }, { 67486, 10, -4 }, { 68016, 10, -4 }, { 72959, 10, -4 }, { -61235, 10, -4 }, { -73507, 10, -4 }, { 8671, 10, -4 }, { 26351, 10, -4 }, { 27587, 10, -4 }, { 18217, 10, -4 }, { 354, 10, -3 }, { -6247, 10, -4 }, { 16951, 10, -4 }, { -25112, 10, -4 }, { -1999, 10, -4 }, { -23049, 10, -4 }, { -15287, 10, -4 }, { -16371, 10, -4 }, { -39705, 10, -4 }, { -40495, 10, -4 }, { 52888, 10, -4 }, { 5383, 10, -3 }, { 71338, 10, -4 }, { 72281, 10, -4 }, { 81071, 10, -4 }, { -54605, 10, -4 }, { -64001, 10, -4 } }, y { { -14289, 10, -4 }, { 2973, 10, -4 }, { -13317, 10, -4 }, { 68, 10, -2 }, { -11247, 10, -4 }, { 5218, 10, -4 }, { 3181, 10, -4 }, { 16849, 10, -4 }, { 29997, 10, -4 }, { 31543, 10, -4 }, { -59, 10, -3 }, { -602, 10, -4 }, { -12199, 10, -4 }, { -19837, 10, -4 }, { 3758, 10, -3 }, { 26932, 10, -4 }, { -18117, 10, -4 }, { 39009, 10, -4 }, { 28359, 10, -4 }, { 34399, 10, -4 }, { -4442, 10, -4 }, { -9888, 10, -4 }, { -24729, 10, -4 }, { -8273, 10, -4 }, { -23115, 10, -4 }, { -14888, 10, -4 }, { -15464, 10, -4 }, { -977, 10, -4 }, { -23021, 10, -4 }, { -8532, 10, -4 }, { -19556, 10, -4 }, { -14364, 10, -4 }, { -5394, 10, -4 }, { 16438, 10, -4 }, { 16388, 10, -4 }, { 30761, 10, -4 }, { 38396, 10, -4 }, { -28232, 10, -4 }, { 41187, 10, -4 }, { 2225, 10, -3 }, { 43698, 10, -4 }, { 24761, 10, -4 }, { 35497, 10, -4 }, { -4665, 10, -4 }, { -3122, 10, -3 }, { -1844, 10, -4 }, { -28647, 10, -4 }, { -18235, 10, -4 }, { 7607, 10, -4 }, { -31601, 10, -4 }, { -5831, 10, -4 }, { -25438, 10, -4 }, { -10725, 10, -4 }, { -2479, 10, -3 } }, z { { 3558, 10, -4 }, { -8497, 10, -4 }, { 5155, 10, -4 }, { -5491, 10, -4 }, { -10486, 10, -4 }, { -10831, 10, -4 }, { -9942, 10, -4 }, { -19559, 10, -4 }, { -11809, 10, -4 }, { -2224, 10, -4 }, { -6147, 10, -4 }, { -6787, 10, -4 }, { 2466, 10, -4 }, { 8456, 10, -4 }, { -6473, 10, -4 }, { 10889, 10, -4 }, { 758, 10, -3 }, { 2391, 10, -4 }, { 19753, 10, -4 }, { 15503, 10, -4 }, { -4512, 10, -4 }, { 16699, 10, -4 }, { -2356, 10, -4 }, { 15882, 10, -4 }, { -3174, 10, -4 }, { 5945, 10, -4 }, { -11486, 10, -4 }, { 784, 10, -3 }, { -6108, 10, -4 }, { 13218, 10, -4 }, { 6245, 10, -4 }, { -779, 10, -3 }, { -7911, 10, -4 }, { -25687, 10, -4 }, { -26341, 10, -4 }, { -6218, 10, -4 }, { -18869, 10, -4 }, { 14655, 10, -4 }, { -16673, 10, -4 }, { 14356, 10, -4 }, { -921, 10, -4 }, { 29961, 10, -4 }, { 22402, 10, -4 }, { 24494, 10, -4 }, { -9494, 10, -4 }, { 23007, 10, -4 }, { -10885, 10, -4 }, { -2113, 10, -3 }, { 13343, 10, -4 }, { -11539, 10, -4 }, { 22834, 10, -4 }, { 10433, 10, -4 }, { -15746, 10, -4 }, { -9706, 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 "0259A0D300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 93554, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45732, 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 { "10006869 2 18269836570765973188", "10674148 151 14273450388587228382", "10930396 42 18197754740142912866", "11456790 92 18337966653613596409", "11720765 8 18337954622577795669", "11828532 37 18265337386069674611", "12156800 1 18118938365665109969", "12166972 35 18114751541366076390", "12539745 222 18201155435403387642", "12788726 201 18263946431040551702", "13004483 165 18411701019678687798", "13782708 43 17315371455457643891", "140371 6 18261973889848147122", "14040221 97 17824822489261076780", "14068700 675 18410856546866209716", "15420108 30 17758401773194073528", "15849732 13 18131347522847820103", "15927050 60 17688035210817467686", "15975801 100 16589132824580011989", "20642791 13 18339088069021057206", "21344244 181 11530751575562980472", "22224240 67 8790885185921408015", "23559900 14 18265330797541752843", "24180151 40 18191862319189425539", "24893992 56 18259986003464503227", "249057 3 18340483461210098975", "3103668 31 18115018589748581589", "3504750 166 18267296548439926570", "4066623 53 18411415142208388549", "4258327 124 11383531452787332586", "469060 322 17677057833123794916", "46939830 39 17386017186286265725", "508180 173 18408882945754873561", "5758199 1 8646772201000459351", "58260988 647 13624351427361071224", "6004065 56 18271245022953179087", "6081469 158 18202278087233474035", "6086070 43 18262794194373833555", "6376802 137 17989209213871496761", "7471813 234 18341338889249694636" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64953, 10, -2 }, { 1763, 10, -2 }, { 448, 10, -2 }, { 157, 10, -2 }, { 688, 10, -2 }, { 561, 10, -2 }, { -25, 10, -2 }, { -1627, 10, -2 }, { 317, 10, -2 }, { 126, 10, -2 }, { -51, 10, -2 }, { -8, 10, -2 }, { 63, 10, -2 }, { -8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1402086, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3566, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 8, 24, 12, 5, 20, 25, 14, 16, 10, 19, 13, 2, 18, 11, 22, 4, 6, 21, 15, 9, 26, 7, 3, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.24", "10 -0.14", "11 0.62", "12 0.65", "13 0.12", "14 -0.18", "15 -0.15", "16 -0.15", "17 0.03", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.18", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.17", "33 0.91", "38 0.15", "39 0.15", "4 -0.9", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.9", "50 0.15", "51 0.15", "52 0.15", "6 -0.42", "7 -0.63", "8 0.3", "9 0.14" } }, { 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 { 84, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 33 anion", "5 1 6 11 12 13 rings", "6 10 15 16 18 19 20 rings", "6 17 22 23 24 25 26 rings", "6 21 27 28 29 30 31 rings" } } }, count { heavy-atom 33, 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 1 } } }