PC-Compounds ::= { { id { id cid 53308661 }, 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 }, element { 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, h, h, 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, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 20, 27, 26, 28, 6, 7, 35, 12, 13, 6, 8, 29, 30, 31, 32, 9, 10, 11, 33, 34, 12, 14, 13, 15, 16, 17, 18, 19, 21, 36, 22, 37, 20, 38, 23, 39, 24, 40, 25, 41, 26, 24, 42, 25, 43, 26, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, 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, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -56569, 10, -4 }, { -73473, 10, -4 }, { 11169, 10, -4 }, { 52579, 10, -4 }, { -10419, 10, -4 }, { 4654, 10, -4 }, { 25212, 10, -4 }, { -17465, 10, -4 }, { 33603, 10, -4 }, { 30519, 10, -4 }, { -32382, 10, -4 }, { 47417, 10, -4 }, { 44453, 10, -4 }, { 28542, 10, -4 }, { 22322, 10, -4 }, { -37701, 10, -4 }, { -40864, 10, -4 }, { 55822, 10, -4 }, { 49797, 10, -4 }, { -51499, 10, -4 }, { 37158, 10, -4 }, { 27914, 10, -4 }, { -54663, 10, -4 }, { 50826, 10, -4 }, { 41681, 10, -4 }, { -59981, 10, -4 }, { -47214, 10, -4 }, { -81439, 10, -4 }, { -12289, 10, -4 }, { -14923, 10, -4 }, { 8622, 10, -4 }, { 6476, 10, -4 }, { -15428, 10, -4 }, { -13194, 10, -4 }, { 7243, 10, -4 }, { 17914, 10, -4 }, { 11515, 10, -4 }, { -30612, 10, -4 }, { -36826, 10, -4 }, { 66571, 10, -4 }, { 60556, 10, -4 }, { 33226, 10, -4 }, { 21562, 10, -4 }, { -60635, 10, -4 }, { 57638, 10, -4 }, { 46147, 10, -4 }, { -52976, 10, -4 }, { -40544, 10, -4 }, { -41729, 10, -4 }, { -79326, 10, -4 }, { -80506, 10, -4 }, { -91893, 10, -4 } }, y { { -13426, 10, -4 }, { -747, 10, -4 }, { -2375, 10, -4 }, { 2385, 10, -4 }, { -364, 10, -3 }, { -1534, 10, -4 }, { -759, 10, -4 }, { 6602, 10, -4 }, { -11914, 10, -4 }, { 1197, 10, -3 }, { 4631, 10, -4 }, { -9853, 10, -4 }, { 13096, 10, -4 }, { -24821, 10, -4 }, { 23354, 10, -4 }, { -3555, 10, -4 }, { 10987, 10, -4 }, { -2092, 10, -3 }, { 25742, 10, -4 }, { -5387, 10, -4 }, { -35719, 10, -4 }, { 35883, 10, -4 }, { 9156, 10, -4 }, { -3376, 10, -3 }, { 37076, 10, -4 }, { 97, 10, -3 }, { -19546, 10, -4 }, { 6104, 10, -4 }, { -13731, 10, -4 }, { -3356, 10, -4 }, { -9105, 10, -4 }, { 8243, 10, -4 }, { 16729, 10, -4 }, { 6325, 10, -4 }, { -9075, 10, -4 }, { -26742, 10, -4 }, { 2276, 10, -3 }, { -8253, 10, -4 }, { 1737, 10, -3 }, { -19645, 10, -4 }, { 26937, 10, -4 }, { -45678, 10, -4 }, { 44658, 10, -4 }, { 14399, 10, -4 }, { -42197, 10, -4 }, { 46807, 10, -4 }, { -25558, 10, -4 }, { -26433, 10, -4 }, { -12094, 10, -4 }, { 2637, 10, -4 }, { 16973, 10, -4 }, { 3611, 10, -4 } }, z { { -17468, 10, -4 }, { 589, 10, -4 }, { 1939, 10, -4 }, { -2456, 10, -4 }, { 13132, 10, -4 }, { 14576, 10, -4 }, { 458, 10, -4 }, { 4128, 10, -4 }, { 1326, 10, -4 }, { -1869, 10, -4 }, { 3153, 10, -4 }, { -213, 10, -4 }, { -3283, 10, -4 }, { 3653, 10, -4 }, { -2787, 10, -4 }, { -6811, 10, -4 }, { 12222, 10, -4 }, { 642, 10, -4 }, { -5604, 10, -4 }, { -7706, 10, -4 }, { 4463, 10, -4 }, { -5113, 10, -4 }, { 11325, 10, -4 }, { 2954, 10, -4 }, { -6524, 10, -4 }, { 1362, 10, -4 }, { -26325, 10, -4 }, { 10237, 10, -4 }, { 9222, 10, -4 }, { 23137, 10, -4 }, { 2144, 10, -3 }, { 1919, 10, -3 }, { 7852, 10, -4 }, { -5978, 10, -4 }, { -4631, 10, -4 }, { 4864, 10, -4 }, { -1794, 10, -4 }, { -13547, 10, -4 }, { 20037, 10, -4 }, { -506, 10, -4 }, { -6745, 10, -4 }, { 6257, 10, -4 }, { -5834, 10, -4 }, { 18705, 10, -4 }, { 3568, 10, -4 }, { -8345, 10, -4 }, { -33437, 10, -4 }, { -21027, 10, -4 }, { -32188, 10, -4 }, { 2041, 10, -3 }, { 9256, 10, -4 }, { 8139, 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 "032D6CF500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1196266, 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 { 45737, 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 { "10299344 5 18201721752457869331", "10411042 1 18119812401212771866", "10595046 47 18342176700146617961", "10622 236 18269549438383247922", "10693767 8 18200605701096030302", "11135609 149 18044917018707101086", "12107183 9 17980771441407317369", "12166972 35 18271526403672120680", "12236239 1 18131351894960340691", "12616971 3 18413669102368712599", "12730499 353 18261403290214554416", "12788726 201 17560534940533203649", "13533116 47 18410014333796600080", "1361 2 18409730643017886402", "13782708 43 17386002819420349194", "14068700 675 18128820746991146608", "14415360 78 17905040714345450252", "14681490 219 18334858294569919568", "15183329 4 18412267220405510995", "15250474 111 18201991162249453975", "15276724 80 18409168788845855269", "15320294 125 17488732372763041639", "15320295 44 18271524303528201375", "15419008 47 17240202114732240397", "15483637 11 18118972630941129370", "1577012 14 18273214227167127781", "16993427 108 17607226677324093906", "17844677 252 18337115562182570521", "20157964 124 18335988635641264328", "20511986 3 18059564827985684221", "21033648 144 18115303500635181821", "21033648 29 16732975440829291389", "21344244 78 18269262496709787560", "21781055 127 16916521255540918369", "221357 26 18187085009885909240", "23081809 10 18131630102258145257", "23522609 53 17987822785997107217", "23559900 14 18334579057602934466", "23569914 152 17179078987955222167", "24771293 8 18342167853215400834", "255183 451 18126013672278441478", "3004659 81 17989212520779477438", "4015057 19 18334860527962697129", "4073 2 18188497994118018971", "4149490 64 18334015025196734323", "44317340 157 18410293640363400617", "44555599 121 18269848536397479081", "46194498 28 18187363216576916412", "513532 50 17988936570032919916", "5470011 282 18263630914438514015", "5912855 24 18198061581038600407", "9658208 31 16588034536168030803" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55453, 10, -2 }, { 1964, 10, -2 }, { 386, 10, -2 }, { 134, 10, -2 }, { 319, 10, -1 }, { 55, 10, -2 }, { 58, 10, -2 }, { -234, 10, -2 }, { 107, 10, -2 }, { -968, 10, -2 }, { 75, 10, -2 }, { 256, 10, -2 }, { -51, 10, -2 }, { -342, 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 { 1216062, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3001, 10, -1 } } } } }, 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, 28, 46, 98, 92, 71, 19, 14, 41, 72, 128, 125, 13, 85, 73, 113, 100, 93, 26, 44, 38, 17, 5, 106, 64, 33, 74, 22, 95, 59, 2, 111, 83, 40, 10, 129, 60, 68, 67, 18, 112, 102, 65, 9, 120, 84, 45, 121, 119, 82, 109, 87, 3, 97, 35, 131, 105, 76, 90, 30, 88, 66, 117, 130, 36, 94, 27, 104, 20, 127, 37, 61, 12, 101, 21, 25, 123, 49, 34, 77, 70, 99, 116, 29, 55, 23, 53, 62, 115, 6, 39, 43, 15, 11, 52, 124, 69, 8, 122, 78, 126, 110, 96, 4, 48, 79, 86, 91, 42, 31, 108, 63, 50, 58, 24, 32, 54, 107, 114, 89, 81, 118, 56, 80, 103, 47, 51, 75, 7, 16, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.36", "11 -0.14", "12 0.31", "13 0.31", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.28", "28 0.28", "3 -0.87", "35 0.4", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "6 0.37", "7 0.1", "8 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 { 7, 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 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 10 13 15 19 22 25 rings", "6 11 16 17 20 23 26 rings", "6 4 7 9 10 12 13 rings", "6 9 12 14 18 21 24 rings" } } }, count { heavy-atom 28, 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 } } }