PC-Compound ::= { id { id cid 4512987 }, 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 { s, o, o, o, n, n, n, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 33, 11, 22, 32, 34, 6, 11, 40, 33, 52, 33, 34, 57, 9, 10, 11, 35, 12, 14, 13, 15, 18, 36, 19, 37, 20, 38, 21, 39, 17, 22, 25, 26, 27, 23, 41, 24, 42, 23, 43, 24, 44, 28, 45, 46, 30, 47, 29, 48, 31, 49, 29, 50, 51, 31, 53, 54, 34, 55, 56 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, 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 { { 9664, 10, -4 }, { -27026, 10, -4 }, { 34041, 10, -4 }, { 34544, 10, -4 }, { -8726, 10, -4 }, { -5525, 10, -4 }, { 15228, 10, -4 }, { -21845, 10, -4 }, { -13655, 10, -4 }, { -3657, 10, -3 }, { -19718, 10, -4 }, { -10596, 10, -4 }, { -43153, 10, -4 }, { -9219, 10, -4 }, { -43466, 10, -4 }, { 26615, 10, -4 }, { 25064, 10, -4 }, { -31, 10, -2 }, { -5663, 10, -3 }, { -1721, 10, -4 }, { -56942, 10, -4 }, { 32325, 10, -4 }, { 1337, 10, -4 }, { -63524, 10, -4 }, { 2241, 10, -3 }, { 29266, 10, -4 }, { 19353, 10, -4 }, { 36449, 10, -4 }, { 3492, 10, -3 }, { 16759, 10, -4 }, { 15234, 10, -4 }, { 33506, 10, -4 }, { 6578, 10, -4 }, { 28127, 10, -4 }, { -17806, 10, -4 }, { -13987, 10, -4 }, { -38181, 10, -4 }, { -11602, 10, -4 }, { -38467, 10, -4 }, { -2992, 10, -4 }, { -751, 10, -4 }, { -61773, 10, -4 }, { 1451, 10, -4 }, { -62314, 10, -4 }, { 7094, 10, -4 }, { -74021, 10, -4 }, { 23435, 10, -4 }, { 28191, 10, -4 }, { 18052, 10, -4 }, { 41203, 10, -4 }, { 38188, 10, -4 }, { -12556, 10, -4 }, { 13534, 10, -4 }, { 10824, 10, -4 }, { 43589, 10, -4 }, { 26815, 10, -4 }, { 11475, 10, -4 } }, y { { -55355, 10, -4 }, { -24564, 10, -4 }, { -7963, 10, -4 }, { -40664, 10, -4 }, { -2071, 10, -3 }, { -3405, 10, -3 }, { -29092, 10, -4 }, { -169, 10, -3 }, { 553, 10, -3 }, { 2243, 10, -4 }, { -16846, 10, -4 }, { -883, 10, -4 }, { 4322, 10, -4 }, { 18558, 10, -4 }, { 3761, 10, -4 }, { 14042, 10, -4 }, { 27755, 10, -4 }, { 5733, 10, -4 }, { 7919, 10, -4 }, { 25172, 10, -4 }, { 7359, 10, -4 }, { 5429, 10, -4 }, { 1876, 10, -3 }, { 9437, 10, -4 }, { 9346, 10, -4 }, { 32453, 10, -4 }, { 36369, 10, -4 }, { 10268, 10, -4 }, { 23754, 10, -4 }, { 18046, 10, -4 }, { 31532, 10, -4 }, { -1678, 10, -3 }, { -38891, 10, -4 }, { -30301, 10, -4 }, { 1746, 10, -4 }, { -10958, 10, -4 }, { 3051, 10, -4 }, { 23695, 10, -4 }, { 2147, 10, -4 }, { -14303, 10, -4 }, { 761, 10, -4 }, { 9495, 10, -4 }, { 35421, 10, -4 }, { 8531, 10, -4 }, { 23941, 10, -4 }, { 12225, 10, -4 }, { -1139, 10, -4 }, { 42959, 10, -4 }, { 46945, 10, -4 }, { 3976, 10, -4 }, { 27536, 10, -4 }, { -4016, 10, -3 }, { 14285, 10, -4 }, { 38298, 10, -4 }, { -18209, 10, -4 }, { -13259, 10, -4 }, { -19643, 10, -4 } }, z { { -6815, 10, -4 }, { 3882, 10, -4 }, { -21, 10, -2 }, { 609, 10, -3 }, { -9791, 10, -4 }, { -10555, 10, -4 }, { -795, 10, -4 }, { -2618, 10, -4 }, { 8004, 10, -4 }, { -2517, 10, -4 }, { -2297, 10, -4 }, { 20009, 10, -4 }, { 9605, 10, -4 }, { 573, 10, -3 }, { -14548, 10, -4 }, { -9019, 10, -4 }, { -5887, 10, -4 }, { 29737, 10, -4 }, { 9694, 10, -4 }, { 15456, 10, -4 }, { -14458, 10, -4 }, { 493, 10, -4 }, { 27459, 10, -4 }, { -2338, 10, -4 }, { -21569, 10, -4 }, { 6664, 10, -4 }, { -15396, 10, -4 }, { 12913, 10, -4 }, { 15994, 10, -4 }, { -30896, 10, -4 }, { -27817, 10, -4 }, { 8913, 10, -4 }, { -5914, 10, -4 }, { 4689, 10, -4 }, { -12274, 10, -4 }, { 22197, 10, -4 }, { 19165, 10, -4 }, { -3546, 10, -4 }, { -24061, 10, -4 }, { -15181, 10, -4 }, { 39102, 10, -4 }, { 1913, 10, -3 }, { 13807, 10, -4 }, { -23824, 10, -4 }, { 35072, 10, -4 }, { -2266, 10, -4 }, { -24279, 10, -4 }, { 9279, 10, -4 }, { -13197, 10, -4 }, { 20376, 10, -4 }, { 25636, 10, -4 }, { -14577, 10, -4 }, { -40562, 10, -4 }, { -35079, 10, -4 }, { 12961, 10, -4 }, { 16884, 10, -4 }, { -1078, 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 "0044DCDB00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1043537, 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 { 57433, 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 { "10675989 125 18131071532702764801", "12156800 1 12098722083538199802", "12422481 6 17970597810491278456", "12788726 201 17274836739502342537", "13617811 41 17760636372122687319", "14004853 49 17904217158159424497", "14068700 675 17845367748477356370", "14400156 260 17129327277179623633", "19309040 13 16518800612613465541", "20715895 44 18410285883573271205", "20764821 26 16682022173391017498", "20775530 9 17978232656062688306", "23559900 14 18261119568690275329", "3380486 145 17474965220378345280", "340366 18 18260545670812754980", "3493558 16 17908986509278871441", "35225 105 17471899081938757190", "57527452 28 18273216378961456726", "70251023 43 15624291639588652997" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 671, 10, 0 }, { 936, 10, -2 }, { 588, 10, -2 }, { 257, 10, -2 }, { 1553, 10, -2 }, { 86, 10, -1 }, { -19, 10, -2 }, { -353, 10, -2 }, { -66, 10, -2 }, { -653, 10, -2 }, { -174, 10, -2 }, { -93, 10, -2 }, { -237, 10, -2 }, { -93, 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 { 1447444, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3681, 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 { 3, 20, 39, 67, 54, 119, 42, 31, 127, 24, 4, 115, 80, 100, 92, 122, 82, 70, 79, 18, 73, 29, 133, 61, 63, 123, 90, 108, 49, 11, 84, 7, 128, 44, 27, 89, 107, 132, 66, 95, 135, 81, 45, 77, 34, 93, 120, 99, 116, 113, 41, 46, 72, 71, 58, 60, 98, 76, 126, 51, 69, 91, 131, 96, 78, 118, 68, 8, 57, 124, 21, 110, 36, 74, 117, 10, 59, 30, 6, 38, 32, 121, 62, 130, 106, 53, 35, 13, 111, 86, 87, 134, 12, 47, 129, 83, 109, 114, 103, 23, 28, 26, 50, 85, 55, 9, 65, 94, 112, 2, 102, 33, 101, 88, 25, 56, 105, 43, 15, 97, 17, 14, 48, 104, 1, 5, 19, 40, 52, 75, 125, 64, 16, 37, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "52", "1 -0.38", "10 -0.14", "11 0.57", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.34", "33 0.5", "34 0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.43", "50 0.15", "51 0.15", "52 0.37", "53 0.15", "54 0.15", "57 0.37", "6 -0.43", "7 -0.49", "8 0.35", "9 -0.14" } }, { 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 { 11, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 donor", "6 10 13 15 19 21 24 rings", "6 16 17 22 26 28 29 rings", "6 16 17 25 27 30 31 rings", "6 9 12 14 18 20 23 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } }