PC-Compounds ::= { { id { id cid 10755888 }, 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, 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 }, isotope { { aid 21, value 2 }, { aid 23, value 2 }, { aid 24, value 2 }, { aid 25, value 2 }, { aid 26, value 2 }, { aid 33, value 2 }, { aid 49, value 2 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 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, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 20, 54, 20, 4, 5, 21, 22, 8, 23, 24, 11, 25, 26, 7, 9, 27, 28, 10, 29, 30, 12, 31, 32, 13, 33, 34, 14, 35, 36, 15, 37, 38, 16, 39, 40, 17, 41, 42, 18, 43, 44, 19, 45, 46, 17, 47, 48, 20, 49, 50, 51, 52, 53 }, order { single, single, double, 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, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 21, below 22, parity any, type tetrahedral }, tetrahedral { center 9, above 6, top 13, bottom 33, below 34, parity any, type tetrahedral }, tetrahedral { center 18, above 14, top 20, bottom 49, below 50, parity any, type tetrahedral }, planar { left 16, ltop 12, lbottom 47, right 17, rtop 13, 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 { { -734, 10, -2 }, { -61976, 10, -4 }, { 32587, 10, -4 }, { 4529, 10, -3 }, { 22346, 10, -4 }, { -918, 10, -4 }, { -12761, 10, -4 }, { 55834, 10, -4 }, { 11789, 10, -4 }, { -25546, 10, -4 }, { 9776, 10, -4 }, { 51359, 10, -4 }, { 23974, 10, -4 }, { -37456, 10, -4 }, { -183, 10, -4 }, { 47754, 10, -4 }, { 36254, 10, -4 }, { -50336, 10, -4 }, { -12238, 10, -4 }, { -62153, 10, -4 }, { 27776, 10, -4 }, { 35324, 10, -4 }, { 49738, 10, -4 }, { 42689, 10, -4 }, { 193, 10, -2 }, { 27266, 10, -4 }, { -324, 10, -3 }, { 81, 10, -3 }, { -1049, 10, -3 }, { -1433, 10, -3 }, { 59043, 10, -4 }, { 647, 10, -2 }, { 1391, 10, -3 }, { 9999, 10, -4 }, { -24065, 10, -4 }, { -27726, 10, -4 }, { 12883, 10, -4 }, { 4642, 10, -4 }, { 59729, 10, -4 }, { 43314, 10, -4 }, { 2175, 10, -3 }, { 25653, 10, -4 }, { -35176, 10, -4 }, { -38993, 10, -4 }, { 4935, 10, -4 }, { -3652, 10, -4 }, { 5558, 10, -3 }, { 35596, 10, -4 }, { -48902, 10, -4 }, { -52772, 10, -4 }, { -17815, 10, -4 }, { -18989, 10, -4 }, { -9148, 10, -4 }, { -81283, 10, -4 } }, y { { 3481, 10, -4 }, { -2826, 10, -4 }, { -15303, 10, -4 }, { -12676, 10, -4 }, { -23985, 10, -4 }, { 1934, 10, -3 }, { 1312, 10, -3 }, { -4635, 10, -4 }, { 18979, 10, -4 }, { 1376, 10, -3 }, { -2768, 10, -3 }, { 9217, 10, -4 }, { 2487, 10, -3 }, { 7829, 10, -4 }, { -36805, 10, -4 }, { 1847, 10, -3 }, { 25145, 10, -4 }, { 8066, 10, -4 }, { -40548, 10, -4 }, { 218, 10, -3 }, { -5875, 10, -4 }, { -20284, 10, -4 }, { -22268, 10, -4 }, { -7492, 10, -4 }, { -18814, 10, -4 }, { -33268, 10, -4 }, { 29724, 10, -4 }, { 13899, 10, -4 }, { 2676, 10, -4 }, { 18414, 10, -4 }, { -10461, 10, -4 }, { -3554, 10, -4 }, { 8631, 10, -4 }, { 24554, 10, -4 }, { 8273, 10, -4 }, { 24178, 10, -4 }, { -32551, 10, -4 }, { -18428, 10, -4 }, { 13775, 10, -4 }, { 8168, 10, -4 }, { 35201, 10, -4 }, { 19386, 10, -4 }, { -2515, 10, -4 }, { 1338, 10, -3 }, { -45989, 10, -4 }, { -31852, 10, -4 }, { 20052, 10, -4 }, { 31554, 10, -4 }, { 2346, 10, -4 }, { 18429, 10, -4 }, { -31617, 10, -4 }, { -47052, 10, -4 }, { -45868, 10, -4 }, { -145, 10, -4 } }, z { { 6121, 10, -4 }, { -1252, 10, -3 }, { 2999, 10, -4 }, { -5117, 10, -4 }, { -4383, 10, -4 }, { 4349, 10, -4 }, { -3079, 10, -4 }, { 2586, 10, -4 }, { -4197, 10, -4 }, { 5307, 10, -4 }, { 3561, 10, -4 }, { 7407, 10, -4 }, { 2976, 10, -4 }, { -2287, 10, -4 }, { -3625, 10, -4 }, { -3855, 10, -4 }, { -5658, 10, -4 }, { 5942, 10, -4 }, { 4848, 10, -4 }, { -1375, 10, -4 }, { 5747, 10, -4 }, { 12383, 10, -4 }, { -8044, 10, -4 }, { -1442, 10, -3 }, { -13569, 10, -4 }, { -7553, 10, -4 }, { 7003, 10, -4 }, { 13714, 10, -4 }, { -5543, 10, -4 }, { -12556, 10, -4 }, { 11314, 10, -4 }, { -3796, 10, -4 }, { -7144, 10, -4 }, { -13483, 10, -4 }, { 14686, 10, -4 }, { 7949, 10, -4 }, { 12891, 10, -4 }, { 6478, 10, -4 }, { 12849, 10, -4 }, { 14724, 10, -4 }, { 593, 10, -3 }, { 12289, 10, -4 }, { -5157, 10, -4 }, { -11627, 10, -4 }, { -6737, 10, -4 }, { -12771, 10, -4 }, { -11262, 10, -4 }, { -14439, 10, -4 }, { 15178, 10, -4 }, { 8549, 10, -4 }, { 7844, 10, -4 }, { -799, 10, -4 }, { 139, 10, -2 }, { 1545, 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 "00A41F3000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 5632, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20354, 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 { "10316853 100 18409452483497166410", "12596602 18 17275105007227530377", "13533116 47 18343584053371199320", "1361 2 18410013212794065002", "13836976 161 18334018307015958476", "14251740 57 17845662439184358596", "15110567 62 18410576154115229920", "15483637 11 18121500425616583451", "20028762 73 18201156551372321302", "20645477 70 18333448725147858704", "21197605 99 18341334495335114295", "21304303 94 18267045945930155404", "21304304 249 18409165473088202950", "338550 245 18262803002570412038", "42630746 31 18412546505107435492", "5283384 97 18412257320469178437", "59755656 215 17967246486391839689" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39985, 10, -2 }, { 1556, 10, -2 }, { 456, 10, -2 }, { 85, 10, -2 }, { 2274, 10, -2 }, { 509, 10, -2 }, { -4, 10, -2 }, { -496, 10, -2 }, { -4, 10, -2 }, { -258, 10, -2 }, { 5, 10, -2 }, { 22, 10, -2 }, { -2, 10, -2 }, { -25, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 732745, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2526, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 38, 54, 71, 27, 11, 46, 33, 97, 86, 2, 64, 42, 40, 58, 90, 80, 100, 17, 84, 9, 43, 26, 4, 20, 15, 3, 68, 13, 89, 63, 77, 16, 39, 53, 92, 99, 49, 7, 41, 14, 31, 69, 91, 34, 35, 12, 47, 72, 79, 93, 5, 82, 74, 83, 66, 96, 59, 36, 60, 85, 50, 19, 45, 8, 48, 25, 10, 30, 57, 67, 81, 22, 88, 52, 51, 21, 78, 95, 87, 28, 73, 76, 70, 24, 75, 6, 62, 23, 55, 56, 37, 32, 65, 94, 29, 44, 61, 101, 98 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.65", "12 0.14", "13 0.14", "16 -0.29", "17 -0.29", "18 0.06", "2 -0.57", "20 0.66", "47 0.15", "48 0.15", "54 0.5" } }, { 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 { 15, 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 { "4", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "3 1 2 20 anion" } } }, count { heavy-atom 20, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 7, covalent-unit 1, tautomers 1 } } }