PC-Compounds ::= { { id { id cid 53394405 }, 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 }, 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 }, isotope { { aid 39, value 2 }, { aid 44, value 2 }, { aid 47, value 2 }, { aid 48, value 2 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 20, 20, 20 }, aid2 { 18, 52, 18, 4, 5, 21, 22, 6, 23, 24, 7, 25, 26, 8, 27, 28, 9, 29, 30, 12, 31, 32, 18, 33, 34, 11, 13, 35, 36, 14, 37, 38, 15, 39, 17, 40, 41, 20, 42, 43, 16, 44, 19, 45, 46, 19, 47, 48, 49, 50, 51 }, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 12, ltop 8, lbottom 39, right 15, rtop 16, rbottom 44, parity any, type planar }, planar { left 17, ltop 13, lbottom 47, right 19, rtop 16, rbottom 48, parity any, 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 }, conformers { { x { { 46347, 10, -4 }, { 36267, 10, -4 }, { 13392, 10, -4 }, { -1097, 10, -4 }, { 22518, 10, -4 }, { -10167, 10, -4 }, { 36886, 10, -4 }, { -24793, 10, -4 }, { 46334, 10, -4 }, { -9775, 10, -4 }, { -1298, 10, -4 }, { -31144, 10, -4 }, { -24584, 10, -4 }, { -1515, 10, -4 }, { -36482, 10, -4 }, { -42882, 10, -4 }, { -31163, 10, -4 }, { 42209, 10, -4 }, { -36491, 10, -4 }, { 7438, 10, -4 }, { 13531, 10, -4 }, { 17365, 10, -4 }, { -1267, 10, -4 }, { -4955, 10, -4 }, { 18486, 10, -4 }, { 2244, 10, -3 }, { -9639, 10, -4 }, { -6408, 10, -4 }, { 40653, 10, -4 }, { 3694, 10, -3 }, { -25387, 10, -4 }, { -30527, 10, -4 }, { 56474, 10, -4 }, { 46618, 10, -4 }, { -6236, 10, -4 }, { -8584, 10, -4 }, { 9061, 10, -4 }, { -4447, 10, -4 }, { -31351, 10, -4 }, { -26037, 10, -4 }, { -3011, 10, -3 }, { 1623, 10, -4 }, { -11677, 10, -4 }, { -36397, 10, -4 }, { -42626, 10, -4 }, { -53461, 10, -4 }, { -31442, 10, -4 }, { -36394, 10, -4 }, { 17844, 10, -4 }, { 7036, 10, -4 }, { 422, 10, -3 }, { 43886, 10, -4 } }, y { { 16893, 10, -4 }, { 892, 10, -3 }, { -27051, 10, -4 }, { -25236, 10, -4 }, { -154, 10, -2 }, { -37018, 10, -4 }, { -1778, 10, -3 }, { -34949, 10, -4 }, { -6464, 10, -4 }, { 3546, 10, -3 }, { 2467, 10, -3 }, { -23038, 10, -4 }, { 33988, 10, -4 }, { 25532, 10, -4 }, { -12754, 10, -4 }, { -885, 10, -4 }, { 20896, 10, -4 }, { 6961, 10, -4 }, { 1197, 10, -3 }, { 15287, 10, -4 }, { -28255, 10, -4 }, { -36344, 10, -4 }, { -23861, 10, -4 }, { -15974, 10, -4 }, { -6161, 10, -4 }, { -14211, 10, -4 }, { -38729, 10, -4 }, { -46129, 10, -4 }, { -27191, 10, -4 }, { -18866, 10, -4 }, { -34147, 10, -4 }, { -43868, 10, -4 }, { -8591, 10, -4 }, { -5861, 10, -4 }, { 45423, 10, -4 }, { 34617, 10, -4 }, { 25833, 10, -4 }, { 14672, 10, -4 }, { -22983, 10, -4 }, { 36233, 10, -4 }, { 41842, 10, -4 }, { 35565, 10, -4 }, { 24047, 10, -4 }, { -12933, 10, -4 }, { -1855, 10, -4 }, { -634, 10, -4 }, { 18635, 10, -4 }, { 14122, 10, -4 }, { 16458, 10, -4 }, { 16482, 10, -4 }, { 5111, 10, -4 }, { 25756, 10, -4 } }, z { { -3903, 10, -4 }, { 1487, 10, -3 }, { 2024, 10, -4 }, { -2619, 10, -4 }, { -1889, 10, -4 }, { 1089, 10, -4 }, { 2888, 10, -4 }, { -3009, 10, -4 }, { -1156, 10, -4 }, { 7713, 10, -4 }, { 904, 10, -4 }, { 3568, 10, -4 }, { 4023, 10, -4 }, { -14372, 10, -4 }, { -3191, 10, -4 }, { 3397, 10, -4 }, { 747, 10, -3 }, { 4377, 10, -4 }, { -1019, 10, -4 }, { -21166, 10, -4 }, { 12928, 10, -4 }, { -2245, 10, -4 }, { -13501, 10, -4 }, { 1801, 10, -4 }, { 2397, 10, -4 }, { -12791, 10, -4 }, { 11916, 10, -4 }, { -3725, 10, -4 }, { -1293, 10, -4 }, { 13804, 10, -4 }, { -13933, 10, -4 }, { -214, 10, -4 }, { 2392, 10, -4 }, { -12101, 10, -4 }, { 4823, 10, -4 }, { 18581, 10, -4 }, { 4336, 10, -4 }, { 4118, 10, -4 }, { 14438, 10, -4 }, { -6609, 10, -4 }, { 9347, 10, -4 }, { -17488, 10, -4 }, { -18157, 10, -4 }, { -14067, 10, -4 }, { 14319, 10, -4 }, { 521, 10, -4 }, { 18118, 10, -4 }, { -11678, 10, -4 }, { -17984, 10, -4 }, { -32037, 10, -4 }, { -18738, 10, -4 }, { -494, 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 "032EBBE500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 11698, 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 { 25429, 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 { "10064457 181 18195529199738136436", "10708813 3 18337397049621767564", "11513181 2 18130791118382392982", "12038231 1 18051413959521045987", "12633257 1 17619063932574518666", "13773456 30 17035267204595053804", "14081887 123 18413102840489181744", "144659 178 17760088814546603876", "18336668 15 17970625418345494998", "19930381 70 16897928259336366209", "20398071 114 18123746457204112241", "20621476 13 16823613368105689213", "20765182 5 18337954605333778524", "21673915 165 18411136913946904368", "21734292 116 18412543227762357402", "6287921 2 18050299071699314820" } }, { 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 }, { 903, 10, -2 }, { 577, 10, -2 }, { 114, 10, -2 }, { 679, 10, -2 }, { 1, 10, 0 }, { 44, 10, -2 }, { -53, 10, -2 }, { -168, 10, -2 }, { -373, 10, -2 }, { -16, 10, -2 }, { 33, 10, -2 }, { -86, 10, -2 }, { -59, 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 { 740913, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2499, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 6, 16, 38, 78, 72, 62, 59, 23, 88, 40, 52, 50, 33, 64, 28, 80, 11, 55, 31, 69, 8, 12, 13, 37, 1, 65, 92, 26, 53, 17, 36, 57, 15, 82, 4, 91, 10, 20, 67, 18, 61, 77, 84, 19, 54, 41, 58, 93, 24, 3, 44, 45, 14, 48, 7, 35, 49, 29, 25, 79, 81, 39, 27, 87, 9, 56, 42, 89, 22, 34, 32, 86, 76, 94, 71, 51, 46, 30, 60, 21, 47, 74, 70, 66, 85, 73, 83, 5, 43, 68, 90, 75, 63 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.65", "12 -0.29", "13 0.14", "15 -0.29", "16 0.28", "17 -0.29", "18 0.66", "19 -0.29", "2 -0.57", "39 0.15", "44 0.15", "47 0.15", "48 0.15", "52 0.5", "8 0.14", "9 0.06" } }, { 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 { 14, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 20 hydrophobe", "3 1 2 18 anion", "5 10 11 13 14 17 hydrophobe" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 4, covalent-unit 1, tautomers 1 } } }