PC-Compound ::= { id { id cid 11340053 }, 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, 64, 65, 66, 67, 68, 69, 70, 71 }, element { 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35 }, aid2 { 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 36, 20, 21, 37, 22, 23, 38, 18, 24, 39, 20, 25, 40, 26, 27, 41, 21, 25, 42, 22, 28, 43, 26, 29, 44, 19, 24, 45, 23, 28, 46, 27, 29, 47, 30, 48, 31, 49, 30, 50, 32, 51, 32, 52, 31, 53, 33, 54, 34, 55, 34, 56, 33, 57, 35, 58, 35, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 0, 10, 0 }, { 755, 10, -4 }, { -5417, 10, -4 }, { -9648, 10, -4 }, { 14311, 10, -4 }, { 10344, 10, -4 }, { -13502, 10, -4 }, { 6134, 10, -4 }, { 4278, 10, -4 }, { -19569, 10, -4 }, { -6078, 10, -4 }, { -23729, 10, -4 }, { -4095, 10, -4 }, { -10238, 10, -4 }, { 23675, 10, -4 }, { 19463, 10, -4 }, { 1332, 10, -3 }, { 4881, 10, -4 }, { 2441, 10, -3 }, { -18701, 10, -4 }, { -22891, 10, -4 }, { -3472, 10, -4 }, { 20245, 10, -4 }, { 18301, 10, -4 }, { -28999, 10, -4 }, { -15656, 10, -4 }, { 806, 10, -3 }, { 9948, 10, -4 }, { 3873, 10, -4 }, { -9164, 10, -4 }, { 29607, 10, -4 }, { -17479, 10, -4 }, { 17477, 10, -4 }, { -29608, 10, -4 }, { 9163, 10, -4 }, { 10988, 10, -4 }, { -13151, 10, -4 }, { 6725, 10, -4 }, { 622, 10, -4 }, { -23518, 10, -4 }, { -9861, 10, -4 }, { -30624, 10, -4 }, { -10749, 10, -4 }, { -16967, 10, -4 }, { 33761, 10, -4 }, { 29497, 10, -4 }, { 23279, 10, -4 }, { 11484, 10, -4 }, { 31275, 10, -4 }, { -2865, 10, -3 }, { -32895, 10, -4 }, { 152, 10, -4 }, { 24188, 10, -4 }, { 25084, 10, -4 }, { -39085, 10, -4 }, { -16377, 10, -4 }, { 7657, 10, -4 }, { 13753, 10, -4 }, { 3414, 10, -4 }, { -8727, 10, -4 }, { -12972, 10, -4 }, { 30389, 10, -4 }, { 39713, 10, -4 }, { -2427, 10, -3 }, { -17116, 10, -4 }, { 27475, 10, -4 }, { 13908, 10, -4 }, { -33598, 10, -4 }, { -36507, 10, -4 }, { 261, 10, -3 }, { 19087, 10, -4 } }, y { { 0, 10, 0 }, { 1232, 10, -3 }, { 464, 10, -3 }, { -10791, 10, -4 }, { -6168, 10, -4 }, { 22853, 10, -4 }, { 18252, 10, -4 }, { 7494, 10, -4 }, { 15302, 10, -4 }, { 10701, 10, -4 }, { -77, 10, -2 }, { -4471, 10, -4 }, { -15229, 10, -4 }, { -22873, 10, -4 }, { 4675, 10, -4 }, { -10683, 10, -4 }, { -18326, 10, -4 }, { 27411, 10, -4 }, { 1671, 10, -3 }, { 22859, 10, -4 }, { 7585, 10, -4 }, { -3054, 10, -4 }, { 1521, 10, -4 }, { 9108, 10, -4 }, { -17, 10, -4 }, { -18215, 10, -4 }, { -13639, 10, -4 }, { -21354, 10, -4 }, { -28914, 10, -4 }, { 33331, 10, -4 }, { 1209, 10, -3 }, { 3004, 10, -4 }, { -3004, 10, -4 }, { -12089, 10, -4 }, { -33329, 10, -4 }, { 31566, 10, -4 }, { 26908, 10, -4 }, { 16018, 10, -4 }, { 18665, 10, -4 }, { 14009, 10, -4 }, { -4619, 10, -4 }, { -11912, 10, -4 }, { -22802, 10, -4 }, { -3054, 10, -3 }, { 51, 10, -3 }, { -15036, 10, -4 }, { -22773, 10, -4 }, { 35091, 10, -4 }, { 24247, 10, -4 }, { 27345, 10, -4 }, { 11866, 10, -4 }, { -6239, 10, -4 }, { -1602, 10, -4 }, { 16542, 10, -4 }, { 4163, 10, -4 }, { -26807, 10, -4 }, { -22169, 10, -4 }, { -24785, 10, -4 }, { -37649, 10, -4 }, { 42101, 10, -4 }, { 36821, 10, -4 }, { 2067, 10, -3 }, { 7957, 10, -4 }, { -439, 10, -3 }, { 11503, 10, -4 }, { -7273, 10, -4 }, { 161, 10, -4 }, { -9006, 10, -4 }, { -19618, 10, -4 }, { -41048, 10, -4 }, { -37869, 10, -4 } }, z { { 0, 10, 0 }, { -9669, 10, -4 }, { 13962, 10, -4 }, { -6026, 10, -4 }, { 1733, 10, -4 }, { -3508, 10, -4 }, { -11233, 10, -4 }, { -23404, 10, -4 }, { 19726, 10, -4 }, { 12004, 10, -4 }, { 23352, 10, -4 }, { -7649, 10, -4 }, { -19823, 10, -4 }, { 37, 10, -2 }, { 7701, 10, -4 }, { -12193, 10, -4 }, { 11328, 10, -4 }, { 10182, 10, -4 }, { -1924, 10, -4 }, { 2544, 10, -4 }, { -17242, 10, -4 }, { -29279, 10, -4 }, { -216, 10, -2 }, { 21468, 10, -4 }, { 615, 10, -3 }, { 17374, 10, -4 }, { 25054, 10, -4 }, { -17994, 10, -4 }, { 5268, 10, -4 }, { 8436, 10, -4 }, { -15599, 10, -4 }, { -30845, 10, -4 }, { 30846, 10, -4 }, { 15598, 10, -4 }, { -8438, 10, -4 }, { -10171, 10, -4 }, { -1799, 10, -3 }, { -3031, 10, -3 }, { 29526, 10, -4 }, { 21709, 10, -4 }, { 33196, 10, -4 }, { -11868, 10, -4 }, { -24191, 10, -4 }, { -38, 10, -3 }, { 8981, 10, -4 }, { -11156, 10, -4 }, { 12653, 10, -4 }, { 14403, 10, -4 }, { 2133, 10, -4 }, { 1404, 10, -4 }, { -18647, 10, -4 }, { -39135, 10, -4 }, { -31352, 10, -4 }, { 25839, 10, -4 }, { 5058, 10, -4 }, { 2416, 10, -3 }, { 31943, 10, -4 }, { -27697, 10, -4 }, { 11891, 10, -4 }, { 186, 10, -3 }, { 18114, 10, -4 }, { -22388, 10, -4 }, { -14547, 10, -4 }, { -35265, 10, -4 }, { -37771, 10, -4 }, { 32314, 10, -4 }, { 40724, 10, -4 }, { 2534, 10, -3 }, { 11593, 10, -4 }, { -12658, 10, -4 }, { -7322, 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 "00AD091500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 175608, 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 { 27202, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10863032 1 13892693724766072046", "10948715 1 12014402211598736390", "11578080 2 11262636661298237421", "12156800 1 14956526054265615221", "144361 1 13656631859579550234", "16945 1 11441341793314051571", "20691752 17 11993077527439188216", "20905425 154 16123816311763155421", "22121540 332 10908426353169131658", "23419403 2 16696157318693927566", "35225 105 14540900243675946805", "57527452 28 12084254387686933627" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72028, 10, -2 }, { 317, 10, -2 }, { 317, 10, -2 }, { 317, 10, -2 }, { 11, 10, -2 }, { 7, 10, -2 }, { 41, 10, -2 }, { -55, 10, -2 }, { -18, 10, -2 }, { -22, 10, -2 }, { -23, 10, -2 }, { 11, 10, -2 }, { 48, 10, -2 }, { 26, 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 { 1886978, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2837, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "0" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "28", "6 1 2 3 6 9 18 rings", "6 1 2 3 7 10 20 rings", "6 1 2 4 7 12 21 rings", "6 1 2 4 8 13 22 rings", "6 1 2 5 6 15 19 rings", "6 1 2 5 8 16 23 rings", "6 1 3 4 10 12 25 rings", "6 1 3 4 11 14 26 rings", "6 1 3 5 11 17 27 rings", "6 1 3 5 9 15 24 rings", "6 1 4 5 13 16 28 rings", "6 1 4 5 14 17 29 rings", "6 11 14 17 26 27 29 rings", "6 2 6 7 18 20 30 rings", "6 2 6 8 19 23 31 rings", "6 2 7 8 21 22 32 rings", "6 3 10 11 25 26 34 rings", "6 3 9 10 18 20 30 rings", "6 3 9 11 24 27 33 rings", "6 4 12 13 21 22 32 rings", "6 4 12 14 25 26 34 rings", "6 4 13 14 28 29 35 rings", "6 5 15 16 19 23 31 rings", "6 5 15 17 24 27 33 rings", "6 5 16 17 28 29 35 rings", "6 6 9 15 18 19 24 rings", "6 7 10 12 20 21 25 rings", "6 8 13 16 22 23 28 rings" } } }, count { heavy-atom 35, 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 1 } }