PC-Compounds ::= { { id { id cid 9620303 }, 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 { br, o, o, o, n, n, n, 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, 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, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 30, 30, 30, 31, 32 }, aid2 { 24, 14, 20, 21, 28, 8, 9, 6, 29, 31, 31, 51, 52, 32, 33, 33, 53, 54, 12, 14, 15, 13, 16, 17, 18, 34, 35, 19, 36, 22, 37, 19, 38, 23, 39, 40, 21, 24, 25, 23, 41, 42, 27, 26, 43, 27, 29, 44, 30, 45, 46, 47, 48, 49, 50, 32, 33 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 6, right 29, rtop 47, rbottom 26, parity opposite, type planar }, planar { left 6, ltop -1, lbottom 5, right 31, rtop 32, rbottom 7, 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 { { 15096, 10, -4 }, { 25966, 10, -4 }, { 11559, 10, -4 }, { -93323, 10, -4 }, { -37272, 10, -4 }, { -50827, 10, -4 }, { -54267, 10, -4 }, { -80524, 10, -4 }, { -92801, 10, -4 }, { -7421, 10, -3 }, { 47787, 10, -4 }, { 5493, 10, -3 }, { 68817, 10, -4 }, { 33083, 10, -4 }, { 54244, 10, -4 }, { 48594, 10, -4 }, { 75154, 10, -4 }, { 75962, 10, -4 }, { 67901, 10, -4 }, { 12286, 10, -4 }, { 514, 10, -3 }, { 55849, 10, -4 }, { 69507, 10, -4 }, { 5641, 10, -4 }, { -8783, 10, -4 }, { -15495, 10, -4 }, { -8284, 10, -4 }, { 8408, 10, -4 }, { -30014, 10, -4 }, { 20575, 10, -4 }, { -58188, 10, -4 }, { -72709, 10, -4 }, { -79805, 10, -4 }, { 30646, 10, -4 }, { 29892, 10, -4 }, { 48759, 10, -4 }, { 37966, 10, -4 }, { 85819, 10, -4 }, { 86644, 10, -4 }, { 72922, 10, -4 }, { 50825, 10, -4 }, { 75145, 10, -4 }, { -14275, 10, -4 }, { -13545, 10, -4 }, { 5446, 10, -4 }, { 102, 10, -4 }, { -34826, 10, -4 }, { 18447, 10, -4 }, { 28983, 10, -4 }, { 23788, 10, -4 }, { -44444, 10, -4 }, { -60919, 10, -4 }, { -6419, 10, -3 }, { -79847, 10, -4 } }, y { { 38144, 10, -4 }, { 904, 10, -3 }, { -14292, 10, -4 }, { -10642, 10, -4 }, { -127, 10, -4 }, { 2953, 10, -4 }, { -20823, 10, -4 }, { -16214, 10, -4 }, { 3266, 10, -4 }, { 18316, 10, -4 }, { 931, 10, -3 }, { -2765, 10, -4 }, { -2447, 10, -4 }, { 969, 10, -3 }, { 21521, 10, -4 }, { -15147, 10, -4 }, { 9934, 10, -4 }, { -14518, 10, -4 }, { 21833, 10, -4 }, { 9588, 10, -4 }, { -2288, 10, -4 }, { -27042, 10, -4 }, { -2673, 10, -3 }, { 21802, 10, -4 }, { -1942, 10, -4 }, { 10274, 10, -4 }, { 22147, 10, -4 }, { -23759, 10, -4 }, { 10627, 10, -4 }, { -32361, 10, -4 }, { -7673, 10, -4 }, { -5705, 10, -4 }, { 6029, 10, -4 }, { 19047, 10, -4 }, { 178, 10, -3 }, { 30891, 10, -4 }, { -16052, 10, -4 }, { 10417, 10, -4 }, { -14513, 10, -4 }, { 31341, 10, -4 }, { -36557, 10, -4 }, { -35995, 10, -4 }, { -11263, 10, -4 }, { 3166, 10, -3 }, { -18724, 10, -4 }, { -30025, 10, -4 }, { 20576, 10, -4 }, { -39871, 10, -4 }, { -26197, 10, -4 }, { -37454, 10, -4 }, { -2333, 10, -3 }, { -28438, 10, -4 }, { 19822, 10, -4 }, { 26753, 10, -4 } }, z { { -581, 10, -3 }, { -4322, 10, -4 }, { -1821, 10, -4 }, { 3658, 10, -4 }, { -12, 10, -3 }, { 404, 10, -4 }, { 2256, 10, -4 }, { 3401, 10, -4 }, { 2553, 10, -4 }, { 399, 10, -4 }, { 5132, 10, -4 }, { 446, 10, -3 }, { 1756, 10, -4 }, { 7952, 10, -4 }, { 3171, 10, -4 }, { 6408, 10, -4 }, { -197, 10, -4 }, { 1081, 10, -4 }, { 509, 10, -4 }, { -3584, 10, -4 }, { -2325, 10, -4 }, { 5704, 10, -4 }, { 3047, 10, -4 }, { -4096, 10, -4 }, { -157, 10, -3 }, { -2078, 10, -4 }, { -3341, 10, -4 }, { -12013, 10, -4 }, { -1295, 10, -4 }, { -14686, 10, -4 }, { 1576, 10, -4 }, { 2158, 10, -4 }, { 1631, 10, -4 }, { 13161, 10, -4 }, { 14823, 10, -4 }, { 3662, 10, -4 }, { 8382, 10, -4 }, { -229, 10, -3 }, { -988, 10, -4 }, { -1025, 10, -4 }, { 7195, 10, -4 }, { 249, 10, -3 }, { -495, 10, -4 }, { -3735, 10, -4 }, { -21299, 10, -4 }, { -8588, 10, -4 }, { -1746, 10, -4 }, { -22345, 10, -4 }, { -18033, 10, -4 }, { -5542, 10, -4 }, { 1888, 10, -4 }, { 3131, 10, -4 }, { -254, 10, -4 }, { 6, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0092CB4F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1017212, 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 { 66002, 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 { "10050765 1 18125444103384582729", "11135926 11 18271796926698725479", "11719270 70 18343303673668755695", "12522641 24 17775562061463552152", "12592606 108 18408884066693773579", "13008946 267 18049443948502969220", "13248334 5 18119531187296273308", "13617811 41 15936411122436353734", "13811026 1 18335137587750171121", "13885169 127 18334574625608478765", "15301273 46 18410853257042372449", "15840311 113 18260551151871494004", "18335252 98 18334573551808418160", "19301679 30 18340769235047899332", "19841028 212 18260544494587899890", "20771845 140 17060619984141962206", "21150785 3 12396298158239133617", "21267235 1 18408603647588109580", "21583282 1 17533229797671054220", "249057 3 13767932338384505833", "3178227 256 18342175595912826397", "439807 62 18335138675009821834", "59521120 56 16773504585869509127", "9831232 110 18268713797400137078" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63757, 10, -2 }, { 2803, 10, -2 }, { 353, 10, -2 }, { 83, 10, -2 }, { 5082, 10, -2 }, { 21, 10, -2 }, { 14, 10, -2 }, { -809, 10, -2 }, { -628, 10, -2 }, { -456, 10, -2 }, { 79, 10, -2 }, { -44, 10, -2 }, { -28, 10, -2 }, { 18, 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 { 1374796, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3572, 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, 55, 97, 115, 89, 90, 63, 113, 107, 116, 105, 76, 112, 121, 57, 67, 20, 99, 91, 44, 43, 26, 17, 30, 78, 70, 108, 114, 94, 83, 74, 3, 87, 68, 53, 15, 119, 61, 32, 118, 51, 81, 77, 54, 102, 24, 79, 11, 95, 88, 120, 5, 101, 40, 33, 93, 106, 7, 82, 65, 92, 16, 48, 39, 85, 29, 98, 34, 64, 62, 13, 66, 28, 22, 59, 52, 75, 73, 86, 41, 111, 37, 14, 47, 36, 104, 72, 25, 35, 27, 31, 96, 10, 38, 18, 56, 71, 42, 109, 12, 46, 21, 60, 80, 69, 8, 84, 110, 6, 103, 45, 19, 4, 117, 100, 50, 23, 49, 58, 9, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.11", "10 -0.88", "11 -0.14", "14 0.42", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.08", "22 -0.15", "23 -0.15", "24 0.11", "25 -0.15", "26 0.09", "27 -0.15", "28 0.28", "29 0.3", "3 -0.36", "31 0.59", "32 0.2", "33 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.24", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "47 0.06", "5 -0.45", "51 0.4", "52 0.4", "53 0.4", "54 0.4", "6 -0.45", "7 -0.85", "8 -0.41", "9 -0.41" } }, { 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 { 8, 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 { "13", "1 1 hydrophobe", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 7 donor", "1 8 acceptor", "3 6 7 31 cation", "3 9 10 33 cation", "5 4 8 9 32 33 rings", "6 11 12 13 15 17 19 rings", "6 12 13 16 18 22 23 rings", "6 20 21 24 25 26 27 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }