PC-Compounds ::= { { id { id cid 69799554 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { o, n, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 12, 12, 18, 43, 22, 26, 57, 28, 31, 6, 7, 33, 34, 8, 35, 36, 9, 37, 38, 10, 39, 40, 10, 11, 12, 13, 14, 16, 41, 17, 42, 16, 17, 19, 44, 45, 20, 21, 23, 46, 47, 24, 48, 25, 49, 24, 25, 50, 51, 52, 53, 54, 27, 55, 56, 28, 58, 59, 29, 30, 60, 32, 61, 32, 62, 63 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 25458, 10, -4 }, { 19475, 10, -4 }, { -3661, 10, -3 }, { -64535, 10, -4 }, { 7058, 10, -3 }, { 64146, 10, -4 }, { 61417, 10, -4 }, { 50809, 10, -4 }, { 46962, 10, -4 }, { 42244, 10, -4 }, { 38724, 10, -4 }, { 28155, 10, -4 }, { 37187, 10, -4 }, { 32474, 10, -4 }, { 23151, 10, -4 }, { 29401, 10, -4 }, { 24689, 10, -4 }, { 5332, 10, -4 }, { 14822, 10, -4 }, { -1337, 10, -4 }, { -1929, 10, -4 }, { -22526, 10, -4 }, { 195, 10, -4 }, { -15267, 10, -4 }, { -15857, 10, -4 }, { -44081, 10, -4 }, { -59036, 10, -4 }, { -64727, 10, -4 }, { -69771, 10, -4 }, { -74954, 10, -4 }, { -69658, 10, -4 }, { -74934, 10, -4 }, { 80194, 10, -4 }, { 72682, 10, -4 }, { 70868, 10, -4 }, { 62526, 10, -4 }, { 61985, 10, -4 }, { 65337, 10, -4 }, { 45396, 10, -4 }, { 52752, 10, -4 }, { 4189, 10, -3 }, { 33635, 10, -4 }, { 23471, 10, -4 }, { 28247, 10, -4 }, { 19876, 10, -4 }, { 18848, 10, -4 }, { 1544, 10, -3 }, { 3607, 10, -4 }, { 3147, 10, -4 }, { -806, 10, -4 }, { -5581, 10, -4 }, { -4257, 10, -4 }, { -20063, 10, -4 }, { -21399, 10, -4 }, { -42344, 10, -4 }, { -41012, 10, -4 }, { -41429, 10, -4 }, { -60886, 10, -4 }, { -6447, 10, -3 }, { -69726, 10, -4 }, { -78997, 10, -4 }, { -69403, 10, -4 }, { -7892, 10, -3 } }, y { { 21771, 10, -4 }, { 11726, 10, -4 }, { 14667, 10, -4 }, { 1541, 10, -4 }, { 10699, 10, -4 }, { 23577, 10, -4 }, { -1291, 10, -4 }, { 26071, 10, -4 }, { 1282, 10, -4 }, { 13734, 10, -4 }, { -10903, 10, -4 }, { 16247, 10, -4 }, { -19222, 10, -4 }, { -14118, 10, -4 }, { -33969, 10, -4 }, { -30755, 10, -4 }, { -25652, 10, -4 }, { 1247, 10, -3 }, { -46297, 10, -4 }, { 18284, 10, -4 }, { 739, 10, -3 }, { 13934, 10, -4 }, { -43733, 10, -4 }, { 19015, 10, -4 }, { 8121, 10, -4 }, { 20486, 10, -4 }, { 20497, 10, -4 }, { 663, 10, -3 }, { -8, 10, -3 }, { -12834, 10, -4 }, { -1088, 10, -3 }, { -18408, 10, -4 }, { 9113, 10, -4 }, { 11547, 10, -4 }, { 3206, 10, -3 }, { 22924, 10, -4 }, { -3936, 10, -4 }, { -9834, 10, -4 }, { 33906, 10, -4 }, { 29936, 10, -4 }, { -1685, 10, -3 }, { -7844, 10, -4 }, { 7529, 10, -4 }, { -37132, 10, -4 }, { -28049, 10, -4 }, { -54091, 10, -4 }, { -50404, 10, -4 }, { 22415, 10, -4 }, { 2825, 10, -4 }, { -40038, 10, -4 }, { -5299, 10, -3 }, { -363, 10, -2 }, { 23597, 10, -4 }, { 412, 10, -3 }, { 14956, 10, -4 }, { 30896, 10, -4 }, { 11027, 10, -4 }, { 2621, 10, -3 }, { 25724, 10, -4 }, { 4348, 10, -4 }, { -18421, 10, -4 }, { -14774, 10, -4 }, { -28333, 10, -4 } }, z { { -16052, 10, -4 }, { 4389, 10, -4 }, { 4344, 10, -4 }, { 1104, 10, -3 }, { 1379, 10, -4 }, { 6336, 10, -4 }, { 39, 10, -2 }, { -713, 10, -4 }, { 233, 10, -4 }, { -1917, 10, -4 }, { -775, 10, -4 }, { -5429, 10, -4 }, { 10315, 10, -4 }, { -12824, 10, -4 }, { -2691, 10, -4 }, { 9358, 10, -4 }, { -13783, 10, -4 }, { 4375, 10, -4 }, { -3709, 10, -4 }, { -6409, 10, -4 }, { 15148, 10, -4 }, { 4351, 10, -4 }, { -168, 10, -4 }, { -6422, 10, -4 }, { 15137, 10, -4 }, { -6374, 10, -4 }, { -3239, 10, -4 }, { -1483, 10, -4 }, { -12506, 10, -4 }, { -10551, 10, -4 }, { 12553, 10, -4 }, { 2188, 10, -4 }, { 6394, 10, -4 }, { -936, 10, -3 }, { 4624, 10, -4 }, { 17171, 10, -4 }, { 14537, 10, -4 }, { -1763, 10, -4 }, { 4728, 10, -4 }, { -10799, 10, -4 }, { 19824, 10, -4 }, { -21629, 10, -4 }, { 12759, 10, -4 }, { 18083, 10, -4 }, { -23227, 10, -4 }, { 2881, 10, -4 }, { -13865, 10, -4 }, { -1509, 10, -3 }, { 23607, 10, -4 }, { 10094, 10, -4 }, { -1033, 10, -4 }, { -6869, 10, -4 }, { -15019, 10, -4 }, { 23589, 10, -4 }, { -15689, 10, -4 }, { -7957, 10, -4 }, { 12492, 10, -4 }, { 5953, 10, -4 }, { -11209, 10, -4 }, { -22408, 10, -4 }, { -18938, 10, -4 }, { 22677, 10, -4 }, { 3946, 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 "04290E8200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 925554, 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 { 50746, 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 { "10462385 53 18335713749777343747", "10763959 59 9367338237068687167", "11136131 41 18334006164510994995", "11421498 54 17417816068232610960", "11719270 70 18410572890525751416", "11828532 37 15647631050352622953", "12202916 173 17967531290020576112", "12522641 33 18408885152518808653", "1361 2 18408886221923187858", "1361 4 18413107256338392199", "13692114 37 18201432611017627134", "15183329 4 18186799184676780513", "15297060 5 16558742425919098382", "15352257 5 18341894096067969723", "15419008 42 17826214217277297741", "15419008 47 11671789251882833627", "16990366 60 17979640035869833494", "17138139 8 17629449103936449822", "18365409 1 18196092364297426902", "19319366 153 18272926103333402454", "20567600 247 18343578539180972701", "21197605 99 18410294730926585774", "21623969 137 18411420600715494229", "22224240 67 18341890810381604312", "23516275 137 16987462899972655407", "25222932 49 18202279208509679789", "404807 78 18335707207782860074", "4073 2 18410296870432079633", "4340502 62 18343302570046815900", "437795 51 17632006546286365016", "4874694 18 18336536145809807277", "50009960 94 17752466690652156586", "58902169 19 11602822436686106201", "6004065 56 18334857255430556972", "6057620 51 18343585178795231201", "6086070 43 8286191786270954237", "99344 41 18410291389789896901" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63773, 10, -2 }, { 2091, 10, -2 }, { 467, 10, -2 }, { 126, 10, -2 }, { 3292, 10, -2 }, { 608, 10, -2 }, { 3, 10, -2 }, { -345, 10, -2 }, { 3, 10, -2 }, { -385, 10, -2 }, { -56, 10, -2 }, { 6, 10, -1 }, { 9, 10, -2 }, { 37, 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 { 1368676, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3496, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 45, 103, 109, 120, 63, 93, 54, 51, 64, 133, 69, 128, 42, 75, 96, 83, 34, 81, 130, 50, 72, 30, 25, 56, 79, 89, 21, 47, 12, 100, 82, 33, 17, 87, 62, 38, 77, 68, 122, 46, 113, 126, 80, 55, 117, 78, 131, 39, 127, 61, 58, 135, 104, 121, 101, 2, 134, 111, 102, 36, 66, 92, 97, 20, 26, 132, 98, 106, 94, 31, 8, 110, 119, 108, 10, 129, 60, 118, 115, 44, 3, 95, 14, 19, 74, 5, 57, 35, 76, 90, 99, 85, 59, 52, 28, 6, 48, 84, 114, 112, 32, 70, 91, 18, 86, 27, 124, 22, 88, 13, 7, 73, 71, 49, 24, 116, 123, 29, 107, 15, 125, 4, 11, 43, 16, 37, 105, 40, 53, 67, 65, 23, 9, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.57", "10 -0.12", "11 0.03", "12 0.62", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.12", "19 0.14", "2 -0.55", "20 -0.15", "21 -0.15", "22 0.1", "24 -0.15", "25 -0.15", "26 0.37", "27 0.14", "28 0.17", "29 -0.15", "3 -0.87", "30 -0.15", "31 0.16", "32 -0.15", "4 -0.62", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "48 0.15", "49 0.15", "53 0.15", "54 0.15", "57 0.4", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 0.14", "8 0.14", "9 -0.17" } }, { 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 { 98, 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 { "10", "1 1 acceptor", "1 2 donor", "1 23 hydrophobe", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 11 13 14 15 16 17 rings", "6 18 20 21 22 24 25 rings", "6 4 28 29 30 31 32 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 32, 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 4 } } }