PC-Compounds ::= { { id { id cid 40490669 }, 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 { 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 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, 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, 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 6, bottom 5, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 7, below 25, parity clockwise, type tetrahedral }, planar { left 8, ltop 6, lbottom 30, right 10, rtop 11, rbottom 32, parity same, 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 20, rbottom 48, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -25675, 10, -4 }, { 50459, 10, -4 }, { 56441, 10, -4 }, { -35839, 10, -4 }, { -2502, 10, -3 }, { -35173, 10, -4 }, { -13257, 10, -4 }, { -44824, 10, -4 }, { -16295, 10, -4 }, { -41786, 10, -4 }, { -28343, 10, -4 }, { -7081, 10, -4 }, { -19015, 10, -4 }, { -5213, 10, -4 }, { 7426, 10, -4 }, { 3652, 10, -4 }, { 11756, 10, -4 }, { 17222, 10, -4 }, { 16692, 10, -4 }, { 18492, 10, -4 }, { 32215, 10, -4 }, { 34627, 10, -4 }, { 48542, 10, -4 }, { -45864, 10, -4 }, { -27506, 10, -4 }, { -25033, 10, -4 }, { -37672, 10, -4 }, { -8886, 10, -4 }, { -5682, 10, -4 }, { -54828, 10, -4 }, { -26534, 10, -4 }, { -49363, 10, -4 }, { -2345, 10, -3 }, { -29939, 10, -4 }, { -10206, 10, -4 }, { -23686, 10, -4 }, { -17761, 10, -4 }, { -39, 10, -3 }, { -6382, 10, -4 }, { 13187, 10, -4 }, { 10009, 10, -4 }, { 5073, 10, -4 }, { -1248, 10, -4 }, { 10989, 10, -4 }, { 16152, 10, -4 }, { 22508, 10, -4 }, { 2342, 10, -3 }, { 19799, 10, -4 }, { 17388, 10, -4 }, { 10514, 10, -4 }, { 33351, 10, -4 }, { 40047, 10, -4 }, { 27291, 10, -4 }, { 32892, 10, -4 } }, y { { 5679, 10, -4 }, { -11974, 10, -4 }, { 5545, 10, -4 }, { 10099, 10, -4 }, { 19337, 10, -4 }, { 3923, 10, -4 }, { 22343, 10, -4 }, { -746, 10, -3 }, { 31561, 10, -4 }, { -20383, 10, -4 }, { -252, 10, -2 }, { 35922, 10, -4 }, { -28903, 10, -4 }, { -33607, 10, -4 }, { 32123, 10, -4 }, { -37466, 10, -4 }, { 25128, 10, -4 }, { -42538, 10, -4 }, { 12658, 10, -4 }, { 4175, 10, -4 }, { 5884, 10, -4 }, { -3617, 10, -4 }, { -323, 10, -3 }, { 11694, 10, -4 }, { 27138, 10, -4 }, { 699, 10, -4 }, { 11593, 10, -4 }, { 13049, 10, -4 }, { 27016, 10, -4 }, { -4883, 10, -4 }, { 34999, 10, -4 }, { -27905, 10, -4 }, { -17876, 10, -4 }, { -34028, 10, -4 }, { 42701, 10, -4 }, { -36817, 10, -4 }, { -20258, 10, -4 }, { -2563, 10, -3 }, { -42214, 10, -4 }, { 41452, 10, -4 }, { 26705, 10, -4 }, { -28803, 10, -4 }, { -45268, 10, -4 }, { 30589, 10, -4 }, { -51448, 10, -4 }, { -34893, 10, -4 }, { -45175, 10, -4 }, { 8429, 10, -4 }, { -6288, 10, -4 }, { 5699, 10, -4 }, { 16232, 10, -4 }, { 4299, 10, -4 }, { -1519, 10, -4 }, { -13916, 10, -4 } }, z { { -2242, 10, -3 }, { -22924, 10, -4 }, { -954, 10, -3 }, { -13332, 10, -4 }, { -1812, 10, -3 }, { 116, 10, -4 }, { -9326, 10, -4 }, { 2363, 10, -4 }, { 2132, 10, -4 }, { 457, 10, -4 }, { -4175, 10, -4 }, { 10852, 10, -4 }, { 7398, 10, -4 }, { 2698, 10, -4 }, { 10241, 10, -4 }, { 14544, 10, -4 }, { 22786, 10, -4 }, { 9925, 10, -4 }, { 23013, 10, -4 }, { 10777, 10, -4 }, { 4133, 10, -4 }, { -7601, 10, -4 }, { -13997, 10, -4 }, { -17071, 10, -4 }, { -25174, 10, -4 }, { 2706, 10, -4 }, { 7559, 10, -4 }, { -5538, 10, -4 }, { -15743, 10, -4 }, { 5742, 10, -4 }, { 3377, 10, -4 }, { 248, 10, -3 }, { -1067, 10, -3 }, { -10498, 10, -4 }, { 1876, 10, -3 }, { 13402, 10, -4 }, { 14041, 10, -4 }, { -3082, 10, -4 }, { -3998, 10, -4 }, { 9593, 10, -4 }, { 1133, 10, -4 }, { 21107, 10, -4 }, { 20484, 10, -4 }, { 32158, 10, -4 }, { 3656, 10, -4 }, { 4152, 10, -4 }, { 1855, 10, -3 }, { 32529, 10, -4 }, { 1392, 10, -3 }, { 3462, 10, -4 }, { 662, 10, -4 }, { 11666, 10, -4 }, { -15484, 10, -4 }, { -4254, 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 "0269D6AD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 183249, 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 { 35577, 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 { "11513181 2 17550950725043649367", "12712778 12 18121754202723489474", "13122387 1 18192123071249099627", "13402501 40 18341334495355927495", "13947920 24 18189914161242621692", "14251740 79 18338814316369248998", "14251757 17 18270694060511918094", "14251757 5 18261683687275968182", "15003188 3 18197506327481509007", "23536364 44 18270412572766245942", "5283178 26 18342184418160455943", "9862886 166 18412545410391512692" } }, { 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 }, { 912, 10, -2 }, { 585, 10, -2 }, { 215, 10, -2 }, { 706, 10, -2 }, { 309, 10, -2 }, { 23, 10, -2 }, { 248, 10, -2 }, { 596, 10, -2 }, { -134, 10, -2 }, { -296, 10, -2 }, { 162, 10, -2 }, { -87, 10, -2 }, { 178, 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 { 871757, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2774, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 64, 77, 47, 71, 40, 60, 10, 37, 12, 73, 13, 84, 56, 39, 2, 80, 50, 26, 81, 20, 57, 51, 22, 7, 82, 62, 25, 9, 6, 72, 11, 15, 42, 41, 70, 69, 58, 23, 34, 59, 75, 65, 14, 61, 78, 79, 74, 30, 3, 21, 52, 24, 53, 31, 68, 49, 48, 8, 19, 45, 27, 43, 67, 35, 18, 38, 54, 63, 5, 33, 17, 16, 29, 66, 76, 55, 83, 28, 4, 32, 44, 36, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.3", "10 -0.29", "11 0.14", "12 -0.29", "15 0.28", "17 -0.29", "19 -0.29", "2 -0.9", "20 0.14", "22 -0.11", "23 0.91", "24 0.1", "25 0.1", "3 -0.9", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "4 -0.05", "44 0.15", "48 0.15", "5 -0.05", "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 2, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }