PC-Compounds ::= { { id { id cid 15051743 }, 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 { o, o, o, o, o, o, o, 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, 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, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 29, 29, 29, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 12, 16, 16, 26, 22, 31, 21, 23, 32, 26, 30, 34, 30, 31, 32, 14, 15, 21, 17, 20, 31, 50, 51, 15, 16, 35, 17, 36, 18, 37, 38, 19, 22, 39, 20, 23, 24, 25, 40, 41, 27, 28, 42, 43, 44, 45, 29, 28, 46, 30, 47, 48, 49, 33, 52, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, double, single, single, double, single, single, double, double, double, 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, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 11, top 15, bottom 16, below 35, parity any, type tetrahedral }, tetrahedral { center 15, above 11, top 14, bottom 17, below 36, parity any, type tetrahedral }, tetrahedral { center 16, above 1, top 2, bottom 14, below 18, parity any, type tetrahedral }, tetrahedral { center 18, above 16, top 19, bottom 22, below 39, 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 { { -13742, 10, -4 }, { -28897, 10, -4 }, { -4434, 10, -4 }, { -32095, 10, -4 }, { 19527, 10, -4 }, { -38492, 10, -4 }, { 4505, 10, -3 }, { 57092, 10, -4 }, { -6597, 10, -4 }, { 16048, 10, -4 }, { -26864, 10, -4 }, { -244, 10, -3 }, { -3322, 10, -4 }, { -17848, 10, -4 }, { -12803, 10, -4 }, { -16537, 10, -4 }, { -6285, 10, -4 }, { -5103, 10, -4 }, { 8519, 10, -4 }, { 942, 10, -3 }, { -35225, 10, -4 }, { -5971, 10, -4 }, { 20087, 10, -4 }, { 21903, 10, -4 }, { -49276, 10, -4 }, { -3903, 10, -3 }, { 32459, 10, -4 }, { 33365, 10, -4 }, { -51267, 10, -4 }, { 4629, 10, -3 }, { -4932, 10, -4 }, { 17366, 10, -4 }, { 1691, 10, -3 }, { 57124, 10, -4 }, { -17977, 10, -4 }, { -9074, 10, -4 }, { 2298, 10, -4 }, { -1331, 10, -3 }, { -6225, 10, -4 }, { -15616, 10, -4 }, { 1908, 10, -4 }, { 22513, 10, -4 }, { -54705, 10, -4 }, { -49258, 10, -4 }, { -54314, 10, -4 }, { 41353, 10, -4 }, { -54442, 10, -4 }, { -59358, 10, -4 }, { -49174, 10, -4 }, { -197, 10, -3 }, { -3431, 10, -4 }, { 8739, 10, -4 }, { 15124, 10, -4 }, { 26471, 10, -4 }, { 63786, 10, -4 }, { 62051, 10, -4 }, { 54504, 10, -4 } }, y { { -1372, 10, -4 }, { -8495, 10, -4 }, { -26314, 10, -4 }, { 36971, 10, -4 }, { -15372, 10, -4 }, { 2662, 10, -4 }, { 22829, 10, -4 }, { 4964, 10, -4 }, { -49139, 10, -4 }, { 4017, 10, -4 }, { 21444, 10, -4 }, { 6885, 10, -4 }, { -39382, 10, -4 }, { 1242, 10, -3 }, { 23933, 10, -4 }, { -166, 10, -3 }, { 21037, 10, -4 }, { -9772, 10, -4 }, { -4565, 10, -4 }, { 3662, 10, -4 }, { 29968, 10, -4 }, { -24779, 10, -4 }, { -7651, 10, -4 }, { 8681, 10, -4 }, { 29709, 10, -4 }, { -5325, 10, -4 }, { -2643, 10, -4 }, { 55, 10, -2 }, { -13197, 10, -4 }, { 10722, 10, -4 }, { -39157, 10, -4 }, { -8122, 10, -4 }, { -1747, 10, -3 }, { 2901, 10, -3 }, { 12955, 10, -4 }, { 32773, 10, -4 }, { 27667, 10, -4 }, { 23046, 10, -4 }, { -8624, 10, -4 }, { -28893, 10, -4 }, { -30379, 10, -4 }, { 14897, 10, -4 }, { 21356, 10, -4 }, { 28596, 10, -4 }, { 39085, 10, -4 }, { -5085, 10, -4 }, { -10674, 10, -4 }, { -10669, 10, -4 }, { -2389, 10, -3 }, { -30837, 10, -4 }, { -48095, 10, -4 }, { -2461, 10, -3 }, { -11741, 10, -4 }, { -22677, 10, -4 }, { 30987, 10, -4 }, { 22632, 10, -4 }, { 38514, 10, -4 } }, z { { -13379, 10, -4 }, { 3116, 10, -4 }, { -9564, 10, -4 }, { 16417, 10, -4 }, { 21771, 10, -4 }, { -14692, 10, -4 }, { -15163, 10, -4 }, { -7055, 10, -4 }, { -7477, 10, -4 }, { 34418, 10, -4 }, { -207, 10, -4 }, { -1514, 10, -3 }, { -28039, 10, -4 }, { 638, 10, -3 }, { -1597, 10, -4 }, { 809, 10, -4 }, { -14822, 10, -4 }, { 7634, 10, -4 }, { 3272, 10, -4 }, { -815, 10, -3 }, { 6821, 10, -4 }, { 4381, 10, -4 }, { 10548, 10, -4 }, { -12051, 10, -4 }, { 1448, 10, -4 }, { -5438, 10, -4 }, { 6516, 10, -4 }, { -4759, 10, -4 }, { -1847, 10, -4 }, { -8912, 10, -4 }, { -14406, 10, -4 }, { 33594, 10, -4 }, { 45316, 10, -4 }, { -19743, 10, -4 }, { 17183, 10, -4 }, { 3373, 10, -4 }, { -16392, 10, -4 }, { -23002, 10, -4 }, { 18488, 10, -4 }, { 7579, 10, -4 }, { 9551, 10, -4 }, { -20956, 10, -4 }, { 5949, 10, -4 }, { -9432, 10, -4 }, { 3954, 10, -4 }, { 12282, 10, -4 }, { 8302, 10, -4 }, { -8759, 10, -4 }, { -2691, 10, -4 }, { -33338, 10, -4 }, { -33232, 10, -4 }, { 44016, 10, -4 }, { 54459, 10, -4 }, { 46256, 10, -4 }, { -11294, 10, -4 }, { -27142, 10, -4 }, { -24467, 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 "00E5ABDF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1212999, 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 { 46321, 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 { "10764073 3 11090503601579565678", "10906281 52 18409170987884103423", "11578080 2 16842234937815895445", "12160290 23 18123153979440630471", "12788726 201 18268702982144848015", "13583140 156 16915637221462506835", "13782708 43 16702020928194722799", "13911987 19 18338508746820933991", "14790565 3 18410301306347644469", "15297060 5 18201164265048831465", "19319366 153 17749663103678722410", "20511986 3 18041264573622358956", "20642791 35 18194116550118032225", "23419403 2 15671173947496791030", "23559900 14 17911791384694059751", "3380486 145 17547305848466176977", "34934 24 18041558169160062038", "4340502 62 16298384695068871667" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62607, 10, -2 }, { 889, 10, -2 }, { 464, 10, -2 }, { 301, 10, -2 }, { 376, 10, -2 }, { 24, 10, -1 }, { -358, 10, -2 }, { -864, 10, -2 }, { 248, 10, -2 }, { -215, 10, -2 }, { 186, 10, -2 }, { 242, 10, -2 }, { 243, 10, -2 }, { -39, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1354531, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3378, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 138, 94, 76, 56, 43, 57, 130, 39, 103, 111, 118, 86, 29, 71, 59, 122, 85, 53, 20, 49, 31, 40, 129, 104, 77, 58, 61, 30, 108, 136, 141, 35, 45, 66, 120, 80, 134, 55, 79, 69, 48, 102, 92, 70, 34, 60, 112, 11, 139, 62, 137, 115, 132, 38, 84, 27, 65, 67, 109, 75, 78, 117, 126, 74, 121, 95, 36, 5, 41, 140, 96, 32, 81, 82, 24, 2, 128, 98, 119, 17, 44, 113, 105, 7, 16, 91, 72, 25, 33, 125, 50, 124, 90, 3, 52, 107, 116, 9, 18, 4, 110, 28, 114, 54, 88, 68, 133, 64, 87, 15, 42, 97, 101, 22, 106, 14, 89, 135, 131, 127, 10, 51, 100, 6, 8, 46, 37, 83, 47, 26, 13, 12, 99, 93, 21, 123, 23, 63, 73, 19 } } } } }, 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 -0.26", "10 -0.57", "11 -0.36", "12 -0.49", "13 -0.8", "14 -0.05", "15 -0.05", "16 0.65", "17 0.46", "18 0.14", "19 -0.14", "2 -0.43", "20 0.1", "21 0.57", "22 0.28", "23 0.08", "24 -0.15", "25 0.06", "26 0.66", "27 -0.15", "28 0.09", "29 0.06", "3 -0.43", "30 0.63", "31 0.78", "32 0.66", "33 0.06", "34 0.28", "35 0.1", "36 0.1", "4 -0.57", "42 0.15", "46 0.15", "5 -0.23", "50 0.37", "51 0.37", "6 -0.57", "7 -0.43", "8 -0.57", "9 -0.57" } }, { 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 { 108, 10, -1 } }, { 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 { "9", "1 10 acceptor", "1 13 donor", "1 4 acceptor", "1 6 acceptor", "1 8 acceptor", "1 9 acceptor", "6 1 12 16 18 19 20 rings", "6 19 20 23 24 27 28 rings", "7 1 11 12 14 15 16 17 rings" } } }, count { heavy-atom 34, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }