PC-Compounds ::= { { id { id cid 53480479 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 4, 5, 23, 55, 23, 5, 6, 24, 7, 25, 8, 26, 27, 9, 28, 29, 10, 30, 12, 31, 11, 32, 13, 33, 34, 15, 35, 14, 36, 37, 16, 38, 39, 17, 40, 41, 18, 42, 43, 19, 44, 45, 46, 47, 20, 48, 21, 49, 50, 22, 51, 52, 23, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 24, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 7, below 25, parity any, type tetrahedral }, planar { left 8, ltop 6, lbottom 30, right 10, rtop 32, rbottom 11, parity opposite, type planar }, planar { left 9, ltop 7, lbottom 31, right 12, rtop 15, rbottom 35, parity same, type planar }, planar { left 17, ltop 15, lbottom 44, right 19, rtop 48, rbottom 20, 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, 55 }, conformers { { x { { 3718, 10, -3 }, { -57609, 10, -4 }, { -36907, 10, -4 }, { 33566, 10, -4 }, { 30496, 10, -4 }, { 22944, 10, -4 }, { 39163, 10, -4 }, { 15644, 10, -4 }, { 34254, 10, -4 }, { 2355, 10, -4 }, { -4819, 10, -4 }, { 25501, 10, -4 }, { -13272, 10, -4 }, { -503, 10, -3 }, { 19511, 10, -4 }, { -13803, 10, -4 }, { 4512, 10, -4 }, { -5611, 10, -4 }, { -3073, 10, -4 }, { -18078, 10, -4 }, { -23787, 10, -4 }, { -39023, 10, -4 }, { -44115, 10, -4 }, { 4152, 10, -3 }, { 20377, 10, -4 }, { 27585, 10, -4 }, { 15743, 10, -4 }, { 40625, 10, -4 }, { 49282, 10, -4 }, { 21759, 10, -4 }, { 38099, 10, -4 }, { -3775, 10, -4 }, { 2279, 10, -4 }, { -11396, 10, -4 }, { 22692, 10, -4 }, { -18289, 10, -4 }, { -21173, 10, -4 }, { 2912, 10, -4 }, { -165, 10, -4 }, { 23064, 10, -4 }, { 2263, 10, -3 }, { -18889, 10, -4 }, { -2157, 10, -3 }, { -324, 10, -4 }, { 2019, 10, -4 }, { -615, 10, -4 }, { -12081, 10, -4 }, { 169, 10, -3 }, { -2186, 10, -3 }, { -21808, 10, -4 }, { -19473, 10, -4 }, { -20439, 10, -4 }, { -42423, 10, -4 }, { -43439, 10, -4 }, { -60804, 10, -4 } }, y { { -6369, 10, -4 }, { -227, 10, -3 }, { -10968, 10, -4 }, { -14823, 10, -4 }, { -129, 10, -4 }, { -24623, 10, -4 }, { 9345, 10, -4 }, { -3027, 10, -3 }, { 12282, 10, -4 }, { -29629, 10, -4 }, { -35192, 10, -4 }, { 22017, 10, -4 }, { -24708, 10, -4 }, { -12814, 10, -4 }, { 312, 10, -2 }, { -2757, 10, -4 }, { 30772, 10, -4 }, { 8869, 10, -4 }, { 27853, 10, -4 }, { 27471, 10, -4 }, { 13505, 10, -4 }, { 12631, 10, -4 }, { -1392, 10, -4 }, { -18743, 10, -4 }, { 333, 10, -3 }, { -3305, 10, -3 }, { -20281, 10, -4 }, { 18524, 10, -4 }, { 5176, 10, -4 }, { -35104, 10, -4 }, { 6099, 10, -4 }, { -24884, 10, -4 }, { -39657, 10, -4 }, { -43288, 10, -4 }, { 23503, 10, -4 }, { -2954, 10, -3 }, { -2108, 10, -3 }, { -16427, 10, -4 }, { -7704, 10, -4 }, { 29355, 10, -4 }, { 4143, 10, -3 }, { -7715, 10, -4 }, { 11, 10, -2 }, { 33261, 10, -4 }, { 5379, 10, -4 }, { 14184, 10, -4 }, { 15969, 10, -4 }, { 25521, 10, -4 }, { 34485, 10, -4 }, { 31006, 10, -4 }, { 6419, 10, -4 }, { 10134, 10, -4 }, { 15941, 10, -4 }, { 19123, 10, -4 }, { -11426, 10, -4 } }, z { { -22933, 10, -4 }, { -10938, 10, -4 }, { -14441, 10, -4 }, { -11937, 10, -4 }, { -11894, 10, -4 }, { -15184, 10, -4 }, { -4159, 10, -4 }, { -3241, 10, -4 }, { 9728, 10, -4 }, { -1557, 10, -4 }, { 10401, 10, -4 }, { 12653, 10, -4 }, { 17702, 10, -4 }, { 22731, 10, -4 }, { 2404, 10, -4 }, { 30194, 10, -4 }, { 2699, 10, -4 }, { 3557, 10, -3 }, { -7974, 10, -4 }, { -7685, 10, -4 }, { -1044, 10, -3 }, { -9744, 10, -4 }, { -11952, 10, -4 }, { -5751, 10, -4 }, { -13473, 10, -4 }, { -20461, 10, -4 }, { -22245, 10, -4 }, { -9955, 10, -4 }, { -3175, 10, -4 }, { 4341, 10, -4 }, { 17796, 10, -4 }, { -9181, 10, -4 }, { 17473, 10, -4 }, { 7019, 10, -4 }, { 23051, 10, -4 }, { 26175, 10, -4 }, { 11003, 10, -4 }, { 29377, 10, -4 }, { 1434, 10, -3 }, { -7762, 10, -4 }, { 4857, 10, -4 }, { 38543, 10, -4 }, { 23487, 10, -4 }, { 12115, 10, -4 }, { 426, 10, -2 }, { 27448, 10, -4 }, { 40813, 10, -4 }, { -17464, 10, -4 }, { -15219, 10, -4 }, { 2009, 10, -4 }, { -3239, 10, -4 }, { -20342, 10, -4 }, { 131, 10, -4 }, { -17382, 10, -4 }, { -12416, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03300C1F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 81445, 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 { 3558, 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 { "10816530 23 17477754045760640577", "11244481 83 14834116746246027519", "114674 6 18341039778958172180", "12100795 323 17834116720398687780", "12156800 1 17051278683903007794", "12467345 10 17560532707266286377", "12539745 222 12750424470074374724", "12596599 1 17273147778030437220", "13402501 40 18339357565070086036", "14251757 17 18412820304987747983", "14251764 3 18261678159478848603", "19930381 70 18339916026740368125", "20429585 67 18262250945519281731", "20567600 347 17968363564234935067", "20764821 26 18191608375131864440", "238 59 18263650575891101594", "35225 105 17313374677763384038", "437795 51 17969236551573506161" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 771, 10, -2 }, { 483, 10, -2 }, { 286, 10, -2 }, { 587, 10, -2 }, { 86, 10, -2 }, { 276, 10, -2 }, { -87, 10, -2 }, { -58, 10, -1 }, { -135, 10, -2 }, { 24, 10, -2 }, { 83, 10, -2 }, { 56, 10, -2 }, { 21, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 868475, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2791, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 55, 114, 17, 85, 15, 48, 79, 97, 73, 46, 51, 83, 92, 45, 65, 88, 94, 70, 68, 67, 74, 69, 31, 13, 117, 109, 107, 116, 111, 20, 21, 56, 22, 42, 34, 66, 118, 86, 80, 7, 71, 77, 104, 115, 12, 18, 81, 54, 32, 63, 24, 112, 49, 57, 96, 76, 27, 99, 62, 26, 29, 89, 78, 14, 61, 110, 75, 82, 10, 98, 44, 33, 53, 101, 41, 47, 43, 6, 87, 52, 95, 103, 25, 105, 60, 19, 37, 119, 4, 16, 28, 5, 102, 59, 113, 39, 64, 35, 23, 84, 58, 91, 93, 38, 40, 36, 90, 8, 9, 2, 11, 120, 72, 50, 106, 108, 30, 100, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.3", "10 -0.29", "11 0.14", "12 -0.29", "15 0.28", "17 -0.29", "19 -0.29", "2 -0.65", "20 0.14", "22 0.06", "23 0.66", "24 0.1", "25 0.1", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "4 -0.05", "44 0.15", "48 0.15", "5 -0.05", "55 0.5", "6 0.23", "7 0.23", "8 -0.29", "9 -0.29" } }, { 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 { 146, 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 { "7", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 19 20 21 22 hydrophobe", "5 10 11 13 14 16 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }