PC-Compounds ::= { { id { id cid 46876550 }, 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, 56, 57 }, element { p, p, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 9, 11, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 30, 31, 33 }, aid2 { 6, 8, 9, 10, 7, 8, 11, 12, 21, 22, 19, 48, 20, 49, 23, 29, 54, 57, 21, 28, 30, 24, 27, 47, 30, 31, 28, 33, 32, 33, 32, 55, 56, 20, 21, 34, 22, 35, 36, 23, 37, 38, 39, 25, 29, 40, 26, 41, 42, 27, 43, 44, 45, 46, 31, 50, 51, 52, 32, 53 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, double, single } }, stereo { tetrahedral { center 19, above 4, top 21, bottom 20, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 5, top 19, bottom 22, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 13, bottom 19, below 36, parity any, type tetrahedral }, tetrahedral { center 22, above 3, top 20, bottom 23, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 14, top 25, bottom 29, below 40, parity any, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -27808, 10, -4 }, { -37749, 10, -4 }, { 13299, 10, -4 }, { 28851, 10, -4 }, { 17312, 10, -4 }, { -14193, 10, -4 }, { -31057, 10, -4 }, { -27003, 10, -4 }, { -39435, 10, -4 }, { -29959, 10, -4 }, { -49924, 10, -4 }, { -41768, 10, -4 }, { 28301, 10, -4 }, { -9561, 10, -4 }, { 41664, 10, -4 }, { 7358, 10, -4 }, { 10139, 10, -4 }, { 3118, 10, -3 }, { 18622, 10, -4 }, { 9576, 10, -4 }, { 23969, 10, -4 }, { 3471, 10, -4 }, { -9337, 10, -4 }, { -15081, 10, -4 }, { -3087, 10, -4 }, { 8833, 10, -4 }, { 3512, 10, -4 }, { 20451, 10, -4 }, { -2685, 10, -3 }, { 40949, 10, -4 }, { 28924, 10, -4 }, { 23321, 10, -4 }, { 308, 10, -3 }, { 12732, 10, -4 }, { 2327, 10, -4 }, { 32798, 10, -4 }, { 167, 10, -3 }, { -7392, 10, -4 }, { -16921, 10, -4 }, { -18207, 10, -4 }, { -1978, 10, -4 }, { -3842, 10, -4 }, { 1274, 10, -3 }, { 16915, 10, -4 }, { 10187, 10, -4 }, { 2353, 10, -4 }, { -8198, 10, -4 }, { 24558, 10, -4 }, { 11136, 10, -4 }, { -24159, 10, -4 }, { -35258, 10, -4 }, { 49179, 10, -4 }, { -744, 10, -3 }, { -38944, 10, -4 }, { 26878, 10, -4 }, { 41021, 10, -4 }, { -56228, 10, -4 } }, y { { 11898, 10, -4 }, { -10296, 10, -4 }, { 22991, 10, -4 }, { 2281, 10, -3 }, { 44801, 10, -4 }, { 20375, 10, -4 }, { -16935, 10, -4 }, { 75, 10, -3 }, { 2184, 10, -3 }, { 6362, 10, -4 }, { -1331, 10, -4 }, { -20099, 10, -4 }, { 4691, 10, -4 }, { -6757, 10, -4 }, { -13072, 10, -4 }, { -5119, 10, -4 }, { -2869, 10, -3 }, { -39943, 10, -4 }, { 2078, 10, -3 }, { 3283, 10, -3 }, { 18882, 10, -4 }, { 30408, 10, -4 }, { 22192, 10, -4 }, { -15288, 10, -4 }, { -17364, 10, -4 }, { -1765, 10, -3 }, { -12488, 10, -4 }, { -5524, 10, -4 }, { -8695, 10, -4 }, { -333, 10, -4 }, { -16445, 10, -4 }, { -28365, 10, -4 }, { -17216, 10, -4 }, { 12065, 10, -4 }, { 33956, 10, -4 }, { 25054, 10, -4 }, { 39722, 10, -4 }, { 1242, 10, -3 }, { 27365, 10, -4 }, { -24943, 10, -4 }, { -8985, 10, -4 }, { -26575, 10, -4 }, { -27824, 10, -4 }, { -11335, 10, -4 }, { -5076, 10, -4 }, { -20724, 10, -4 }, { 266, 10, -3 }, { 24943, 10, -4 }, { 52179, 10, -4 }, { 1263, 10, -4 }, { -7508, 10, -4 }, { 5729, 10, -4 }, { -17843, 10, -4 }, { 2539, 10, -3 }, { -48483, 10, -4 }, { -39727, 10, -4 }, { 2722, 10, -4 } }, z { { 18806, 10, -4 }, { 2244, 10, -4 }, { 11592, 10, -4 }, { -20905, 10, -4 }, { -9052, 10, -4 }, { 16692, 10, -4 }, { -1091, 10, -3 }, { 7129, 10, -4 }, { 13548, 10, -4 }, { 32589, 10, -4 }, { -3514, 10, -4 }, { 12882, 10, -4 }, { 561, 10, -3 }, { -39162, 10, -4 }, { 7313, 10, -4 }, { 13039, 10, -4 }, { 18726, 10, -4 }, { 16934, 10, -4 }, { -11362, 10, -4 }, { -9719, 10, -4 }, { 2795, 10, -4 }, { 4026, 10, -4 }, { 3507, 10, -4 }, { -28623, 10, -4 }, { -19496, 10, -4 }, { -28986, 10, -4 }, { -42288, 10, -4 }, { 10148, 10, -4 }, { -21645, 10, -4 }, { 4058, 10, -4 }, { 11138, 10, -4 }, { 15619, 10, -4 }, { 17265, 10, -4 }, { -14448, 10, -4 }, { -17831, 10, -4 }, { 4863, 10, -4 }, { 9513, 10, -4 }, { -974, 10, -4 }, { -2452, 10, -4 }, { -32812, 10, -4 }, { -12538, 10, -4 }, { -13633, 10, -4 }, { -3008, 10, -3 }, { -25144, 10, -4 }, { -46787, 10, -4 }, { -49425, 10, -4 }, { -35462, 10, -4 }, { -29364, 10, -4 }, { -7641, 10, -4 }, { -1795, 10, -3 }, { -28564, 10, -4 }, { 53, 10, -3 }, { 19833, 10, -4 }, { 4419, 10, -4 }, { 20212, 10, -4 }, { 14624, 10, -4 }, { 2815, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CB478600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 251731, 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 { 10214, 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 { "10165383 225 17389108051079552524", "12156800 1 16821677153587691486", "12422481 6 17558548011342554302", "12539773 59 18059565932203352651", "15403338 16 18336537266601261423", "19319366 153 17835513100476991601", "21315764 21 17762007316613432741", "238 59 17536556906528157150", "35225 105 17106520458474166367", "445580 8 17845940748701554319", "469060 322 18118093962821275920", "484985 159 16960110104311088675", "6287921 2 17386568093120044911" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59824, 10, -2 }, { 683, 10, -2 }, { 452, 10, -2 }, { 38, 10, -1 }, { 389, 10, -2 }, { 239, 10, -2 }, { 316, 10, -2 }, { -156, 10, -2 }, { -328, 10, -2 }, { -231, 10, -2 }, { 31, 10, -2 }, { 77, 10, -2 }, { -26, 10, -1 }, { -346, 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 { 1238487, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3444, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 96, 68, 15, 54, 29, 11, 72, 60, 100, 97, 21, 45, 24, 102, 40, 42, 78, 32, 56, 34, 80, 38, 110, 25, 43, 57, 10, 77, 50, 79, 2, 65, 101, 71, 83, 36, 46, 106, 108, 13, 91, 26, 89, 109, 55, 63, 104, 90, 47, 37, 20, 12, 93, 4, 22, 59, 51, 103, 62, 105, 3, 76, 58, 111, 31, 48, 44, 41, 18, 6, 95, 49, 74, 86, 99, 39, 19, 88, 14, 64, 92, 81, 16, 69, 28, 94, 8, 17, 35, 107, 70, 84, 33, 30, 67, 112, 98, 66, 61, 53, 27, 5, 7, 85, 52, 87, 82, 23, 73, 9, 75 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 1.51", "10 -0.7", "11 -0.77", "12 -0.7", "13 0.05", "14 -0.9", "15 -0.57", "16 -0.57", "17 -0.62", "18 -0.9", "19 0.28", "2 1.51", "20 0.28", "21 0.54", "22 0.28", "23 0.28", "24 0.27", "27 0.27", "28 0.11", "29 0.28", "3 -0.56", "30 0.04", "31 0.23", "32 0.41", "33 0.47", "4 -0.68", "47 0.36", "48 0.4", "49 0.4", "5 -0.68", "52 0.15", "53 0.15", "54 0.5", "55 0.4", "56 0.4", "57 0.5", "6 -0.55", "7 -0.55", "8 -0.54", "9 -0.77" } }, { 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 { 11, 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 { "20", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 14 cation", "1 14 donor", "1 18 cation", "1 18 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 9 acceptor", "3 13 15 30 cation", "3 13 16 28 cation", "3 16 17 33 cation", "5 13 15 28 30 31 rings", "5 14 24 25 26 27 rings", "5 3 19 20 21 22 rings", "6 16 17 28 31 32 33 rings" } } }, count { heavy-atom 33, atom-chiral 5, atom-chiral-def 3, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }