PC-Compounds ::= { { id { id cid 3523871 }, 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 }, element { s, o, o, n, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 15, 17, 21, 24, 23, 25, 6, 14, 15, 7, 14, 16, 15, 9, 10, 14, 26, 11, 27, 28, 12, 29, 30, 13, 31, 32, 13, 33, 34, 35, 36, 17, 18, 37, 38, 19, 20, 21, 39, 22, 40, 23, 23, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 47 }, conformers { { x { { 16816, 10, -4 }, { -35643, 10, -4 }, { -54073, 10, -4 }, { 21814, 10, -4 }, { 43771, 10, -4 }, { 8916, 10, -4 }, { 40162, 10, -4 }, { 31641, 10, -4 }, { 25398, 10, -4 }, { 24043, 10, -4 }, { 24437, 10, -4 }, { 23085, 10, -4 }, { 16934, 10, -4 }, { 32724, 10, -4 }, { 27082, 10, -4 }, { -173, 10, -4 }, { 2597, 10, -4 }, { -14443, 10, -4 }, { -18444, 10, -4 }, { -23609, 10, -4 }, { -31776, 10, -4 }, { -36942, 10, -4 }, { -41025, 10, -4 }, { -25574, 10, -4 }, { -57717, 10, -4 }, { 41923, 10, -4 }, { 31399, 10, -4 }, { 15351, 10, -4 }, { 13882, 10, -4 }, { 29096, 10, -4 }, { 34531, 10, -4 }, { 19381, 10, -4 }, { 17081, 10, -4 }, { 33102, 10, -4 }, { 644, 10, -3 }, { 16984, 10, -4 }, { 449, 10, -3 }, { -5965, 10, -4 }, { -10906, 10, -4 }, { -20692, 10, -4 }, { -44087, 10, -4 }, { -21492, 10, -4 }, { -17768, 10, -4 }, { -30401, 10, -4 }, { -55936, 10, -4 }, { -68385, 10, -4 }, { -52118, 10, -4 } }, y { { 36332, 10, -4 }, { -1418, 10, -3 }, { -773, 10, -4 }, { 10433, 10, -4 }, { 9147, 10, -4 }, { 6473, 10, -4 }, { 22315, 10, -4 }, { -12843, 10, -4 }, { -16265, 10, -4 }, { -19714, 10, -4 }, { -31373, 10, -4 }, { -34805, 10, -4 }, { -38154, 10, -4 }, { 2186, 10, -4 }, { 2282, 10, -3 }, { 15678, 10, -4 }, { 30428, 10, -4 }, { 11294, 10, -4 }, { 497, 10, -4 }, { 18047, 10, -4 }, { -3597, 10, -4 }, { 13953, 10, -4 }, { 3132, 10, -4 }, { -20506, 10, -4 }, { -10523, 10, -4 }, { -16737, 10, -4 }, { -11874, 10, -4 }, { -11996, 10, -4 }, { -15758, 10, -4 }, { -17745, 10, -4 }, { -35599, 10, -4 }, { -33478, 10, -4 }, { -39309, 10, -4 }, { -39227, 10, -4 }, { -34956, 10, -4 }, { -4901, 10, -3 }, { 31857, 10, -4 }, { 36578, 10, -4 }, { -4327, 10, -4 }, { 2637, 10, -3 }, { 19214, 10, -4 }, { -13711, 10, -4 }, { -24984, 10, -4 }, { -28719, 10, -4 }, { -6694, 10, -4 }, { -12652, 10, -4 }, { -19801, 10, -4 } }, z { { 5688, 10, -4 }, { 13817, 10, -4 }, { -2099, 10, -4 }, { 984, 10, -4 }, { 1943, 10, -4 }, { 269, 10, -4 }, { 3885, 10, -4 }, { -1732, 10, -4 }, { -15367, 10, -4 }, { 9744, 10, -4 }, { -17431, 10, -4 }, { 7554, 10, -4 }, { -6004, 10, -4 }, { 392, 10, -4 }, { 3275, 10, -4 }, { -1251, 10, -4 }, { -369, 10, -3 }, { -1448, 10, -4 }, { 6348, 10, -4 }, { -9433, 10, -4 }, { 6161, 10, -4 }, { -9622, 10, -4 }, { -1824, 10, -4 }, { 2169, 10, -3 }, { -1185, 10, -3 }, { -1711, 10, -4 }, { -23434, 10, -4 }, { -16321, 10, -4 }, { 10766, 10, -4 }, { 1928, 10, -3 }, { -18186, 10, -4 }, { -26923, 10, -4 }, { 15539, 10, -4 }, { 8211, 10, -4 }, { -613, 10, -3 }, { -7492, 10, -4 }, { -14383, 10, -4 }, { -796, 10, -4 }, { 12469, 10, -4 }, { -15768, 10, -4 }, { -15896, 10, -4 }, { 29249, 10, -4 }, { 1544, 10, -3 }, { 27091, 10, -4 }, { -21949, 10, -4 }, { -10747, 10, -4 }, { -10306, 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 "0035C51F00000012" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 74433, 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 { 48305, 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 { "10366900 7 18335709346560008853", "108634 29 18186807962857178219", "11421498 54 17203616973529916648", "114674 6 18408609149462490362", "11488393 25 18058187046292256414", "12107183 9 17769385920357507449", "12363563 72 18053948355129452086", "12553582 1 17907030477776118274", "12596602 18 16486971847101512785", "12788726 201 17617391579857776594", "13140716 1 18124866005034172344", "13150687 139 18044394922952495060", "13402501 40 18333733549897808474", "13533116 47 18272654541605168201", "1361 2 18341325665499545271", "13617811 41 16950283988917148949", "14251757 17 18187643557735073465", "14659021 117 16682033636706716558", "14848160 33 18268702810150762894", "14863182 85 18410016563417500444", "15003188 105 18188766141584947562", "15635459 17 18409452457600684026", "17138139 8 16984035885642882327", "19930381 70 18339637820381832807", "20600515 1 17324885224798513656", "20645477 70 18341890783756790668", "21133410 32 16522501363111652114", "21197605 99 17979358886840807235", "21279426 13 18118115871771667461", "21285901 2 17894901915455432837", "21315764 371 17130976719438163131", "22182313 1 17895201047596481219", "23184049 29 17906171755179309156", "23559900 14 18114741667474172445", "33824 294 18411978079038777388", "463206 1 18269832176550004423", "5309563 4 18341892944341761284", "59755656 215 18260826007765381428", "6433294 58 18408601435611555835", "81228 2 17405988458043031144", "9709674 26 18335985285598200875", "9777508 108 17262709384141293192" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48668, 10, -2 }, { 95, 10, -1 }, { 467, 10, -2 }, { 137, 10, -2 }, { 1061, 10, -2 }, { 81, 10, -2 }, { 13, 10, -2 }, { 229, 10, -2 }, { -129, 10, -2 }, { -503, 10, -2 }, { 0, 10, 0 }, { 55, 10, -2 }, { 115, 10, -2 }, { 169, 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 { 1032353, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2747, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 18, 7, 23, 14, 3, 24, 16, 25, 37, 9, 26, 13, 39, 4, 5, 15, 40, 19, 32, 22, 8, 21, 6, 2, 27, 10, 28, 31, 33, 36, 1, 29, 38, 11, 17, 12, 34, 35, 30, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.29", "14 0.01", "15 0.24", "16 0.3", "17 0.29", "18 0.09", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 -0.15", "23 0.08", "24 0.28", "25 0.28", "3 -0.36", "39 0.15", "4 0.51", "40 0.15", "41 0.15", "5 -0.34", "6 -0.65", "7 -0.34", "8 0.18" } }, { 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 { 56, 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 6 acceptor", "3 4 5 14 cation", "3 4 7 15 cation", "5 4 5 7 14 15 rings", "6 1 4 6 15 16 17 rings", "6 18 19 20 21 22 23 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 25, 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 2 } } }