PC-Compounds ::= { { id { id cid 40651880 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 22, 23, 23, 23, 24, 25 }, aid2 { 7, 11, 13, 23, 21, 39, 21, 7, 12, 7, 8, 9, 10, 26, 21, 27, 28, 13, 14, 12, 15, 16, 17, 20, 29, 18, 30, 19, 31, 22, 32, 19, 33, 34, 22, 35, 36, 24, 37, 38, 25, 40 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, triple, single } }, stereo { planar { left 6, ltop 7, lbottom 9, right 8, rtop 10, rbottom 26, parity same, 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 }, conformers { { x { { 14086, 10, -4 }, { -29002, 10, -4 }, { 23835, 10, -4 }, { 18082, 10, -4 }, { 11401, 10, -4 }, { -1238, 10, -4 }, { 7626, 10, -4 }, { -14372, 10, -4 }, { 3727, 10, -4 }, { -21076, 10, -4 }, { 22837, 10, -4 }, { 20127, 10, -4 }, { -28106, 10, -4 }, { -20327, 10, -4 }, { 31479, 10, -4 }, { 26298, 10, -4 }, { -34387, 10, -4 }, { 37454, 10, -4 }, { 34911, 10, -4 }, { -26609, 10, -4 }, { 15752, 10, -4 }, { -33639, 10, -4 }, { -2376, 10, -3 }, { -19359, 10, -4 }, { -15741, 10, -4 }, { -20573, 10, -4 }, { 6398, 10, -4 }, { -3979, 10, -4 }, { -14886, 10, -4 }, { 3351, 10, -3 }, { 24379, 10, -4 }, { -39984, 10, -4 }, { 44175, 10, -4 }, { 39648, 10, -4 }, { -26028, 10, -4 }, { -38547, 10, -4 }, { -15309, 10, -4 }, { -31616, 10, -4 }, { 31599, 10, -4 }, { -12521, 10, -4 } }, y { { -2175, 10, -4 }, { 444, 10, -4 }, { -43419, 10, -4 }, { -32014, 10, -4 }, { 1681, 10, -4 }, { -16926, 10, -4 }, { -5961, 10, -4 }, { -16231, 10, -4 }, { -30824, 10, -4 }, { -3858, 10, -4 }, { 10923, 10, -4 }, { 11415, 10, -4 }, { 3992, 10, -4 }, { 0, 10, 0 }, { 20102, 10, -4 }, { 21459, 10, -4 }, { 15701, 10, -4 }, { 29941, 10, -4 }, { 30629, 10, -4 }, { 11708, 10, -4 }, { -35161, 10, -4 }, { 19559, 10, -4 }, { 9639, 10, -4 }, { 2577, 10, -4 }, { -3199, 10, -4 }, { -25152, 10, -4 }, { -30549, 10, -4 }, { -38518, 10, -4 }, { -6005, 10, -4 }, { 19625, 10, -4 }, { 22088, 10, -4 }, { 21879, 10, -4 }, { 37144, 10, -4 }, { 38351, 10, -4 }, { 14712, 10, -4 }, { 28665, 10, -4 }, { 15224, 10, -4 }, { 16817, 10, -4 }, { -46364, 10, -4 }, { -8328, 10, -4 } }, z { { 14615, 10, -4 }, { 11957, 10, -4 }, { 1769, 10, -4 }, { -1699, 10, -3 }, { -10745, 10, -4 }, { -1711, 10, -4 }, { -763, 10, -4 }, { -6097, 10, -4 }, { 2756, 10, -4 }, { -10317, 10, -4 }, { 7604, 10, -4 }, { -6104, 10, -4 }, { -1179, 10, -4 }, { -237, 10, -2 }, { 13788, 10, -4 }, { -13873, 10, -4 }, { -5424, 10, -4 }, { 5871, 10, -4 }, { -7782, 10, -4 }, { -27946, 10, -4 }, { -5401, 10, -4 }, { -18808, 10, -4 }, { 21509, 10, -4 }, { 33545, 10, -4 }, { 43426, 10, -4 }, { -6408, 10, -4 }, { 1338, 10, -3 }, { 1518, 10, -4 }, { -30952, 10, -4 }, { 24443, 10, -4 }, { -24547, 10, -4 }, { 1545, 10, -4 }, { 10461, 10, -4 }, { -13781, 10, -4 }, { -38367, 10, -4 }, { -22119, 10, -4 }, { 1729, 10, -3 }, { 24129, 10, -4 }, { -3454, 10, -4 }, { 52186, 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 "026C4C6800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 701767, 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 { 45802, 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 { "10165383 225 17904245616443643348", "11552529 35 15720791540368446640", "11582403 64 17244941044128473989", "11640471 11 17988065721778297157", "12156800 1 15679783145196345113", "12160290 23 17694783317472665742", "12633257 1 16153697735040287133", "12788726 201 17473508805711745710", "13009979 54 16987138428220554175", "133893 2 18270405975168679050", "13681431 1 18054506907284347198", "15664445 248 14834400390524295441", "1813 80 17554607296916957630", "18981168 100 18408892819188263637", "20600515 1 17696732386015851991", "23419403 2 17682155151201481370", "266924 78 18342748377188735187", "469060 322 17248366237343887562", "57527585 103 17339842289297669992", "81228 2 17473548430900494886", "9981440 41 18264467633131601913" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49575, 10, -2 }, { 61, 10, -1 }, { 42, 10, -1 }, { 334, 10, -2 }, { 212, 10, -2 }, { 487, 10, -2 }, { -392, 10, -2 }, { -641, 10, -2 }, { 54, 10, -2 }, { 368, 10, -2 }, { 211, 10, -2 }, { -318, 10, -2 }, { -33, 10, -2 }, { 134, 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 { 1058773, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 275, 10, 0 } } } } }, 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 { 1, 137, 13, 26, 143, 107, 152, 124, 88, 89, 130, 30, 31, 128, 38, 114, 134, 77, 147, 54, 131, 63, 125, 132, 25, 118, 120, 111, 46, 27, 141, 144, 21, 127, 129, 52, 138, 40, 60, 149, 135, 79, 87, 113, 106, 94, 99, 101, 133, 5, 105, 110, 123, 59, 70, 76, 97, 32, 69, 75, 39, 55, 117, 140, 103, 112, 108, 145, 121, 73, 48, 150, 22, 10, 11, 82, 71, 44, 19, 109, 151, 96, 42, 66, 100, 136, 41, 15, 102, 65, 84, 29, 14, 35, 119, 72, 9, 139, 8, 47, 126, 74, 62, 56, 67, 95, 83, 33, 49, 20, 45, 86, 142, 146, 116, 6, 78, 34, 16, 17, 64, 92, 43, 115, 91, 28, 53, 3, 104, 24, 98, 57, 23, 122, 148, 36, 90, 2, 93, 81, 80, 58, 61, 4, 51, 68, 37, 85, 50, 7, 18, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "10 0.03", "11 0.04", "12 0.23", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.66", "22 -0.15", "23 0.48", "24 -0.2", "25 -0.18", "26 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "39 0.5", "4 -0.57", "40 0.18", "5 -0.57", "6 -0.09", "7 0.33", "8 -0.18", "9 0.2" } }, { 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 { 6, 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 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 3 4 21 anion", "5 1 5 7 11 12 rings", "6 10 13 14 17 20 22 rings", "6 11 12 15 16 18 19 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }