PC-Compounds ::= { { id { id cid 66714363 }, 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 }, element { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 2, 3, 5, 8, 26, 9, 28, 19, 26, 42, 22, 25, 17, 18, 12, 13, 11, 14, 15, 16, 22, 14, 29, 15, 30, 31, 32, 23, 24, 20, 33, 21, 34, 20, 21, 35, 36, 37, 25, 38, 39, 40, 41, 43, 27, 44, 45, 46 }, order { double, double, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { -23381, 10, -4 }, { -34804, 10, -4 }, { -19515, 10, -4 }, { -21038, 10, -4 }, { -9824, 10, -4 }, { -34121, 10, -4 }, { 59558, 10, -4 }, { -26573, 10, -4 }, { 1616, 10, -4 }, { 2397, 10, -3 }, { 3557, 10, -3 }, { 8477, 10, -4 }, { 5932, 10, -4 }, { 19653, 10, -4 }, { 17108, 10, -4 }, { 3456, 10, -3 }, { -20379, 10, -4 }, { -3528, 10, -3 }, { -316, 10, -2 }, { -22892, 10, -4 }, { -37792, 10, -4 }, { 48186, 10, -4 }, { 46034, 10, -4 }, { 21362, 10, -4 }, { 58183, 10, -4 }, { -28887, 10, -4 }, { -34122, 10, -4 }, { -12004, 10, -4 }, { 5507, 10, -4 }, { 65, 10, -3 }, { 24921, 10, -4 }, { 20332, 10, -4 }, { -13618, 10, -4 }, { -40151, 10, -4 }, { -17731, 10, -4 }, { -44586, 10, -4 }, { 49677, 10, -4 }, { 45667, 10, -4 }, { 16561, 10, -4 }, { 14733, 10, -4 }, { 22443, 10, -4 }, { -4058, 10, -3 }, { 67428, 10, -4 }, { -31579, 10, -4 }, { -44983, 10, -4 }, { -29619, 10, -4 } }, y { { 30094, 10, -4 }, { 37474, 10, -4 }, { 31454, 10, -4 }, { -38667, 10, -4 }, { 33052, 10, -4 }, { -27567, 10, -4 }, { -2792, 10, -4 }, { 12956, 10, -4 }, { 24586, 10, -4 }, { 8043, 10, -4 }, { -528, 10, -4 }, { 23713, 10, -4 }, { 17188, 10, -4 }, { 1544, 10, -3 }, { 8916, 10, -4 }, { -13845, 10, -4 }, { 3202, 10, -4 }, { 9204, 10, -4 }, { -14055, 10, -4 }, { -10302, 10, -4 }, { -4302, 10, -4 }, { 4474, 10, -4 }, { -21642, 10, -4 }, { -20087, 10, -4 }, { -15695, 10, -4 }, { -38678, 10, -4 }, { -51635, 10, -4 }, { 36119, 10, -4 }, { 29573, 10, -4 }, { 17772, 10, -4 }, { 14916, 10, -4 }, { 3209, 10, -4 }, { 5882, 10, -4 }, { 16629, 10, -4 }, { -17266, 10, -4 }, { -7083, 10, -4 }, { 14786, 10, -4 }, { -32065, 10, -4 }, { -14946, 10, -4 }, { -19818, 10, -4 }, { -30604, 10, -4 }, { -29485, 10, -4 }, { -21344, 10, -4 }, { -52336, 10, -4 }, { -52068, 10, -4 }, { -60083, 10, -4 } }, z { { 4691, 10, -4 }, { -367, 10, -4 }, { 18603, 10, -4 }, { 10553, 10, -4 }, { -5521, 10, -4 }, { -5617, 10, -4 }, { -3023, 10, -4 }, { 1625, 10, -4 }, { -4387, 10, -4 }, { -2179, 10, -4 }, { -1037, 10, -4 }, { 7727, 10, -4 }, { -15397, 10, -4 }, { 883, 10, -3 }, { -14292, 10, -4 }, { 2837, 10, -4 }, { 944, 10, -3 }, { -8606, 10, -4 }, { -3207, 10, -4 }, { 7024, 10, -4 }, { -11023, 10, -4 }, { -3832, 10, -4 }, { 3782, 10, -4 }, { 6027, 10, -4 }, { 773, 10, -4 }, { 1126, 10, -4 }, { -4549, 10, -4 }, { -15093, 10, -4 }, { 16368, 10, -4 }, { -24879, 10, -4 }, { 18329, 10, -4 }, { -22969, 10, -4 }, { 17506, 10, -4 }, { -14863, 10, -4 }, { 13484, 10, -4 }, { -1904, 10, -3 }, { -6908, 10, -4 }, { 6763, 10, -4 }, { 14418, 10, -4 }, { -2684, 10, -4 }, { 8909, 10, -4 }, { -13247, 10, -4 }, { 1357, 10, -4 }, { -15163, 10, -4 }, { -3352, 10, -4 }, { 736, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03F9FAFB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 778702, 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 { 45691, 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 { "10483366 6 18337938014777123141", "11014199 57 18337675346470898450", "11315621 246 18336560313574646438", "114674 6 17257935326017068835", "11513181 2 17982164522228447838", "11552529 35 18413107238931494184", "12633257 1 17774450390520130089", "12969540 37 18192987343186546644", "13631057 29 18411983602651751644", "138480 1 16248564337055461931", "13989917 61 17183625931918802675", "14020679 6 17201926916425855113", "14028597 1 17270320869681272345", "14251757 5 18410290281086733363", "14659021 117 18337377297241402768", "14844126 61 18408608032775995713", "14863182 85 17400640922684980385", "14866123 147 18413392025892148289", "152267 14 18198335367464890350", "15250474 111 18261949649195030082", "15439362 3 17110154924932472149", "15484559 13 14141951774323057678", "15849732 13 17823708456127287269", "17492 89 18121777498098795999", "19141452 34 18264211301157393924", "20775438 99 17189769922070327551", "20775530 9 18191020308036142411", "21133410 171 17543292450463290306", "23559900 14 18267009742933430645", "23569943 247 14260233022398866852", "23728640 28 18266184941877692425", "3383291 50 18339921511820137619", "4616759 239 17987220172172973970", "463206 1 18119813761952669643", "5265222 85 17977118859600662852", "5309563 4 18052540164392250287", "5385378 56 17547581379668066953", "56633871 153 18267877245134547899", "613672 6 18051106362590346115", "6201320 77 16196821625365039710" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52695, 10, -2 }, { 1043, 10, -2 }, { 575, 10, -2 }, { 117, 10, -2 }, { 1278, 10, -2 }, { 434, 10, -2 }, { 1, 10, -2 }, { 696, 10, -2 }, { 86, 10, -2 }, { -83, 10, -1 }, { -64, 10, -2 }, { -37, 10, -2 }, { -5, 10, -1 }, { -89, 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 { 1127151, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 292, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 37, 50, 17, 58, 27, 10, 32, 2, 28, 16, 57, 53, 56, 11, 20, 4, 55, 52, 45, 49, 29, 7, 42, 36, 6, 39, 8, 41, 54, 34, 9, 48, 38, 33, 3, 47, 43, 51, 26, 5, 22, 44, 40, 15, 35, 31, 12, 14, 21, 18, 25, 46, 13, 24, 19, 23, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 1.45", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.65", "20 -0.15", "21 -0.15", "22 0.16", "23 -0.15", "24 0.14", "25 0.16", "26 0.57", "27 0.06", "28 0.42", "29 0.15", "3 -0.65", "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", "4 -0.57", "42 0.37", "43 0.15", "5 -0.76", "6 -0.55", "7 -0.62", "8 -0.01", "9 0.2" } }, { 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 { 6, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 7 11 16 22 23 25 rings", "6 8 17 18 19 20 21 rings", "6 9 10 12 13 14 15 rings" } } }, count { heavy-atom 27, 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 } } }