PC-Compounds ::= { { id { id cid 52325797 }, 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 }, element { o, o, n, n, 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 }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 11, 19, 22, 5, 7, 24, 25, 11, 16, 18, 6, 8, 23, 9, 10, 11, 26, 27, 28, 29, 30, 13, 14, 12, 31, 15, 17, 15, 32, 33, 34, 35, 36, 19, 37, 38, 39, 40, 41, 42, 43, 44, 20, 21, 45, 22, 46, 47 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 3, top 8, bottom 6, below 23, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { -22141, 10, -4 }, { -24961, 10, -4 }, { 463, 10, -3 }, { -28956, 10, -4 }, { 18801, 10, -4 }, { 21654, 10, -4 }, { -5278, 10, -4 }, { 27717, 10, -4 }, { 25525, 10, -4 }, { 20364, 10, -4 }, { -19458, 10, -4 }, { 22949, 10, -4 }, { 28108, 10, -4 }, { 26965, 10, -4 }, { 26822, 10, -4 }, { -25485, 10, -4 }, { 2158, 10, -3 }, { -43017, 10, -4 }, { -22124, 10, -4 }, { -16569, 10, -4 }, { -1595, 10, -3 }, { -21173, 10, -4 }, { 2038, 10, -3 }, { 2604, 10, -4 }, { 3251, 10, -4 }, { -3162, 10, -4 }, { -3611, 10, -4 }, { 38304, 10, -4 }, { 26023, 10, -4 }, { 2588, 10, -3 }, { 17295, 10, -4 }, { 31133, 10, -4 }, { 1743, 10, -3 }, { 3463, 10, -3 }, { 30086, 10, -4 }, { 28874, 10, -4 }, { -34121, 10, -4 }, { -17308, 10, -4 }, { 31247, 10, -4 }, { 14351, 10, -4 }, { 17999, 10, -4 }, { -49011, 10, -4 }, { -44761, 10, -4 }, { -45999, 10, -4 }, { -13344, 10, -4 }, { -12167, 10, -4 }, { -22798, 10, -4 } }, y { { 30681, 10, -4 }, { -23532, 10, -4 }, { 23408, 10, -4 }, { 11899, 10, -4 }, { 20958, 10, -4 }, { 6382, 10, -4 }, { 18893, 10, -4 }, { 26696, 10, -4 }, { 2137, 10, -4 }, { -2877, 10, -4 }, { 21151, 10, -4 }, { -1638, 10, -3 }, { -11367, 10, -4 }, { 11861, 10, -4 }, { -20625, 10, -4 }, { 702, 10, -4 }, { -2628, 10, -3 }, { 12746, 10, -4 }, { -11671, 10, -4 }, { -13738, 10, -4 }, { -27769, 10, -4 }, { -33277, 10, -4 }, { 27214, 10, -4 }, { 1879, 10, -3 }, { 33468, 10, -4 }, { 8387, 10, -4 }, { 24669, 10, -4 }, { 25257, 10, -4 }, { 37464, 10, -4 }, { 22047, 10, -4 }, { 315, 10, -4 }, { -14847, 10, -4 }, { 16788, 10, -4 }, { 19341, 10, -4 }, { 6864, 10, -4 }, { -31117, 10, -4 }, { -1335, 10, -4 }, { 3253, 10, -4 }, { -27789, 10, -4 }, { -22894, 10, -4 }, { -35919, 10, -4 }, { 14197, 10, -4 }, { 21137, 10, -4 }, { 3476, 10, -4 }, { -6154, 10, -4 }, { -33189, 10, -4 }, { -43415, 10, -4 } }, z { { 8674, 10, -4 }, { -10033, 10, -4 }, { 6653, 10, -4 }, { -3131, 10, -4 }, { 2852, 10, -4 }, { 57, 10, -4 }, { -3455, 10, -4 }, { 13836, 10, -4 }, { -12653, 10, -4 }, { 10411, 10, -4 }, { 1313, 10, -4 }, { 8054, 10, -4 }, { -15009, 10, -4 }, { -23896, 10, -4 }, { -4655, 10, -4 }, { -1185, 10, -3 }, { 19123, 10, -4 }, { 608, 10, -4 }, { -4037, 10, -4 }, { 8376, 10, -4 }, { 10118, 10, -4 }, { -1355, 10, -4 }, { -5973, 10, -4 }, { 15633, 10, -4 }, { 8373, 10, -4 }, { -5156, 10, -4 }, { -12599, 10, -4 }, { 114, 10, -2 }, { 14982, 10, -4 }, { 23583, 10, -4 }, { 20339, 10, -4 }, { -24851, 10, -4 }, { -2605, 10, -3 }, { -21619, 10, -4 }, { -33138, 10, -4 }, { -6606, 10, -4 }, { -18311, 10, -4 }, { -18648, 10, -4 }, { 24028, 10, -4 }, { 26623, 10, -4 }, { 15348, 10, -4 }, { -8426, 10, -4 }, { 7392, 10, -4 }, { 5586, 10, -4 }, { 15365, 10, -4 }, { 18664, 10, -4 }, { -4711, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031E6DA500000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 46609, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30446, 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 { "121448 382 18044958976284852772", "12156800 1 13637798294921953003", "12422481 6 14803486881768727666", "12553582 1 18269550533774052956", "12592029 89 17907589021541902881", "12596599 1 17554354757008299371", "12633257 1 18192402265534879368", "12788726 201 17988370260619027201", "128993 33 18187098255401669215", "13140716 1 18409157823065900275", "14081887 123 18341325707873971368", "14178342 30 18264762345266168561", "1420 336 18339354167640243283", "14251740 79 17049105666838437886", "14251757 17 17903038409328870935", "14251757 5 18051714160935489014", "15635459 17 18126285491503623063", "16752209 62 18196372516118416965", "19591789 44 18410852123840730809", "20600515 1 17841414952656896360", "20645476 183 18115320968356903837", "20905425 154 18196360644575363010", "21197605 99 15314349653884373854", "23184049 29 18411971477357473848", "23419403 2 14882355851799150925", "23557571 272 18340202019912060074", "445580 8 17617375078693652601", "6287921 2 16470123175742055086", "6443956 14 17328020383679422255", "81228 2 18263367039583257593", "9709674 26 18272083950314304397" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43105, 10, -2 }, { 618, 10, -2 }, { 424, 10, -2 }, { 166, 10, -2 }, { 252, 10, -2 }, { 73, 10, -2 }, { -37, 10, -2 }, { -51, 10, -2 }, { -91, 10, -2 }, { 111, 10, -2 }, { 144, 10, -2 }, { -15, 10, -1 }, { 11, 10, -2 }, { -36, 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 { 894182, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2492, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 30, 93, 26, 92, 22, 9, 48, 102, 52, 35, 100, 38, 101, 98, 27, 95, 61, 76, 21, 45, 8, 105, 19, 66, 69, 124, 63, 96, 2, 113, 103, 117, 120, 33, 89, 46, 5, 1, 24, 115, 12, 16, 29, 62, 36, 17, 81, 72, 70, 74, 3, 97, 108, 119, 90, 25, 122, 106, 11, 23, 50, 42, 109, 107, 73, 75, 43, 84, 40, 121, 111, 39, 78, 53, 88, 112, 87, 104, 54, 49, 58, 123, 82, 114, 14, 65, 79, 15, 7, 110, 85, 116, 60, 32, 80, 118, 51, 55, 41, 44, 77, 86, 20, 83, 59, 71, 34, 64, 6, 91, 68, 47, 31, 56, 99, 94, 37, 10, 18, 67, 28, 57, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 -0.15", "11 0.57", "12 -0.14", "13 -0.15", "14 0.14", "15 -0.15", "16 0.48", "17 0.14", "18 0.3", "19 -0.04", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.01", "24 0.45", "25 0.45", "3 -0.91", "31 0.15", "32 0.15", "36 0.15", "4 -0.66", "45 0.15", "46 0.15", "47 0.15", "5 0.65", "6 -0.14", "7 0.56", "9 -0.14" } }, { 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 { 7, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "5 2 19 20 21 22 rings", "6 6 9 10 12 13 15 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }