PC-Compounds ::= { { id { id cid 53043761 }, 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 { s, 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, c, c, 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, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31 }, aid2 { 9, 14, 11, 16, 23, 25, 13, 24, 9, 12, 13, 9, 10, 17, 24, 42, 11, 15, 32, 33, 14, 34, 15, 19, 35, 18, 20, 18, 21, 36, 37, 38, 39, 22, 40, 22, 41, 43, 24, 44, 45, 27, 28, 29, 30, 31, 29, 46, 30, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { 68137, 10, -4 }, { 22747, 10, -4 }, { -45328, 10, -4 }, { 50647, 10, -4 }, { -20353, 10, -4 }, { 57773, 10, -4 }, { 4317, 10, -3 }, { -24674, 10, -4 }, { 54465, 10, -4 }, { 33746, 10, -4 }, { 20641, 10, -4 }, { 70558, 10, -4 }, { 48759, 10, -4 }, { 7755, 10, -3 }, { 35695, 10, -4 }, { 11704, 10, -4 }, { -12087, 10, -4 }, { -879, 10, -4 }, { 91497, 10, -4 }, { 13081, 10, -4 }, { -10711, 10, -4 }, { 1872, 10, -4 }, { -42806, 10, -4 }, { -27988, 10, -4 }, { -57668, 10, -4 }, { -82708, 10, -4 }, { -68793, 10, -4 }, { -59064, 10, -4 }, { -81311, 10, -4 }, { -71583, 10, -4 }, { -9609, 10, -3 }, { 13823, 10, -4 }, { 16516, 10, -4 }, { 74114, 10, -4 }, { 28065, 10, -4 }, { -1902, 10, -4 }, { 91829, 10, -4 }, { 95809, 10, -4 }, { 97877, 10, -4 }, { 22859, 10, -4 }, { -19359, 10, -4 }, { -32345, 10, -4 }, { 2945, 10, -4 }, { -45736, 10, -4 }, { -47937, 10, -4 }, { -68164, 10, -4 }, { -50431, 10, -4 }, { -8992, 10, -3 }, { -72546, 10, -4 }, { -102276, 10, -4 }, { -95161, 10, -4 }, { -101285, 10, -4 } }, y { { -2129, 10, -4 }, { 17582, 10, -4 }, { -5756, 10, -4 }, { -29434, 10, -4 }, { 204, 10, -4 }, { -15767, 10, -4 }, { 716, 10, -4 }, { 23198, 10, -4 }, { -5507, 10, -4 }, { -3509, 10, -4 }, { 3787, 10, -4 }, { -20628, 10, -4 }, { -20453, 10, -4 }, { -1461, 10, -3 }, { -13338, 10, -4 }, { 25741, 10, -4 }, { 28622, 10, -4 }, { 2033, 10, -3 }, { -17601, 10, -4 }, { 39445, 10, -4 }, { 42327, 10, -4 }, { 47737, 10, -4 }, { 7929, 10, -4 }, { 9806, 10, -4 }, { -10597, 10, -4 }, { -20413, 10, -4 }, { -2182, 10, -4 }, { -23918, 10, -4 }, { -7091, 10, -4 }, { -28826, 10, -4 }, { -25665, 10, -4 }, { -342, 10, -4 }, { 2125, 10, -4 }, { -28648, 10, -4 }, { -16409, 10, -4 }, { 9772, 10, -4 }, { -20699, 10, -4 }, { -25688, 10, -4 }, { -8788, 10, -4 }, { 43714, 10, -4 }, { 48907, 10, -4 }, { 29887, 10, -4 }, { 58407, 10, -4 }, { 13853, 10, -4 }, { 1158, 10, -3 }, { 8171, 10, -4 }, { -30514, 10, -4 }, { -461, 10, -4 }, { -39227, 10, -4 }, { -17785, 10, -4 }, { -33597, 10, -4 }, { -29696, 10, -4 } }, z { { -16396, 10, -4 }, { 4427, 10, -4 }, { -8944, 10, -4 }, { 20365, 10, -4 }, { -4455, 10, -4 }, { 2817, 10, -4 }, { -6404, 10, -4 }, { -1652, 10, -4 }, { -5905, 10, -4 }, { 2754, 10, -4 }, { 2098, 10, -4 }, { 1167, 10, -4 }, { 12222, 10, -4 }, { -8558, 10, -4 }, { 11741, 10, -4 }, { 4019, 10, -4 }, { 966, 10, -4 }, { 1389, 10, -4 }, { -12717, 10, -4 }, { 6228, 10, -4 }, { 3174, 10, -4 }, { 5805, 10, -4 }, { -6517, 10, -4 }, { -4094, 10, -4 }, { -5303, 10, -4 }, { 2104, 10, -4 }, { -5492, 10, -4 }, { -1409, 10, -4 }, { -1789, 10, -4 }, { 2294, 10, -4 }, { 6066, 10, -4 }, { 965, 10, -3 }, { -7947, 10, -4 }, { 7484, 10, -4 }, { 18802, 10, -4 }, { -32, 10, -3 }, { -23213, 10, -4 }, { -6722, 10, -4 }, { -11496, 10, -4 }, { 828, 10, -3 }, { 2877, 10, -4 }, { -1779, 10, -4 }, { 7525, 10, -4 }, { -15254, 10, -4 }, { 2476, 10, -4 }, { -8708, 10, -4 }, { -1243, 10, -4 }, { -2047, 10, -4 }, { 5293, 10, -4 }, { 10497, 10, -4 }, { 13562, 10, -4 }, { -2684, 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 "0329623100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 955177, 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 { 45771, 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 { "10100884 174 18188201010521792642", "10411042 1 18413109463345316905", "10622 236 17825933837496297746", "11297750 10 18412254047852785637", "11409948 8 18272076237681702128", "11621639 208 17829050157981208146", "117089 54 18410859862918345115", "11756154 67 18411702080346089269", "11761917 87 18262811782718390211", "12166972 35 18040435499021179749", "13150687 139 12973881481834246608", "13248334 5 18051410970346497881", "13631057 29 18337392635160590192", "13673619 4 17846776291523429760", "13690498 29 18187357710793203885", "14068700 675 18335423439536459740", "15152005 290 8718824280046924488", "15773216 30 18192437587615953780", "15803439 3 14851607678289189937", "15927050 60 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278 17704071819568310150", "44880168 125 17274814736553553774", "54039377 194 18412267237400946127", "5470011 282 17749391485509499078", "54728670 133 15051179948321550985", "57527295 17 17749946653378150345", "6057620 51 18260272924185302038", "6201460 15 17682663035206037851", "6327066 14 8646767794158213557", "636775 8 18340774758681596270", "636783 213 17914323839885435439", "6697151 62 18127383788394782205", "7970288 3 18410284783824312171" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60339, 10, -2 }, { 2924, 10, -2 }, { 517, 10, -2 }, { 114, 10, -2 }, { 1988, 10, -2 }, { 666, 10, -2 }, { -11, 10, -2 }, { -4032, 10, -2 }, { 532, 10, -2 }, { 137, 10, -2 }, { -172, 10, -2 }, { -198, 10, -2 }, { -59, 10, -2 }, { 29, 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 { 1296213, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3333, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 99, 112, 100, 80, 55, 7, 15, 68, 67, 18, 11, 75, 21, 117, 17, 41, 62, 81, 29, 106, 27, 57, 37, 105, 50, 76, 96, 16, 119, 31, 103, 123, 84, 3, 94, 120, 115, 59, 19, 53, 104, 48, 90, 6, 113, 43, 61, 77, 107, 34, 42, 124, 5, 114, 108, 44, 102, 24, 30, 91, 88, 82, 72, 85, 9, 110, 86, 25, 92, 26, 45, 22, 54, 98, 74, 121, 79, 39, 2, 8, 63, 111, 78, 70, 122, 36, 87, 66, 56, 47, 10, 89, 60, 97, 71, 109, 51, 83, 20, 40, 65, 28, 46, 116, 52, 35, 101, 49, 95, 14, 64, 12, 118, 13, 93, 38, 4, 73, 32, 69, 23, 58, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.24", "10 0.03", "11 0.42", "12 -0.04", "13 0.62", "14 -0.04", "15 -0.14", "16 0.08", "17 0.12", "18 -0.15", "19 0.14", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.34", "24 0.57", "25 0.08", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.14", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 -0.23", "7 -0.62", "8 -0.55", "9 0.65" } }, { 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 { 8, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 1 6 9 12 14 rings", "6 16 17 18 20 21 22 rings", "6 25 26 27 28 29 30 rings", "6 6 7 9 10 13 15 rings" } } }, count { heavy-atom 31, 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 3 } } }