PC-Compounds ::= { { id { id cid 2104373 }, 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 }, element { s, s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 15, 19, 21, 26, 13, 17, 10, 12, 27, 18, 19, 20, 8, 19, 20, 10, 11, 14, 13, 12, 17, 16, 15, 28, 29, 30, 31, 32, 33, 34, 35, 23, 22, 36, 37, 21, 24, 38, 39, 40, 41, 42, 43, 25, 44, 26, 45, 46 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -4597, 10, -4 }, { 22137, 10, -4 }, { -27873, 10, -4 }, { -17601, 10, -4 }, { -24715, 10, -4 }, { 12953, 10, -4 }, { 1896, 10, -4 }, { 1042, 10, -3 }, { -18961, 10, -4 }, { -22677, 10, -4 }, { -18763, 10, -4 }, { -22366, 10, -4 }, { -24321, 10, -4 }, { -1576, 10, -3 }, { -21718, 10, -4 }, { -23846, 10, -4 }, { -15491, 10, -4 }, { 17726, 10, -4 }, { 3779, 10, -4 }, { 16956, 10, -4 }, { 26654, 10, -4 }, { 29734, 10, -4 }, { -9201, 10, -4 }, { 40266, 10, -4 }, { 4702, 10, -3 }, { 3835, 10, -3 }, { -2762, 10, -3 }, { -24825, 10, -4 }, { -11233, 10, -4 }, { -8561, 10, -4 }, { -24729, 10, -4 }, { -28197, 10, -4 }, { -14102, 10, -4 }, { -28789, 10, -4 }, { -30007, 10, -4 }, { 20297, 10, -4 }, { 9531, 10, -4 }, { 27302, 10, -4 }, { 33063, 10, -4 }, { 38131, 10, -4 }, { -16995, 10, -4 }, { -2008, 10, -4 }, { -373, 10, -3 }, { 45207, 10, -4 }, { 57696, 10, -4 }, { 40759, 10, -4 } }, y { { -36602, 10, -4 }, { 18004, 10, -4 }, { -22218, 10, -4 }, { 35001, 10, -4 }, { -1379, 10, -4 }, { -16042, 10, -4 }, { -15173, 10, -4 }, { -4327, 10, -4 }, { 5313, 10, -4 }, { -562, 10, -3 }, { 16524, 10, -4 }, { 12099, 10, -4 }, { -192, 10, -2 }, { 536, 10, -3 }, { -30697, 10, -4 }, { 19289, 10, -4 }, { 30127, 10, -4 }, { -20271, 10, -4 }, { -21683, 10, -4 }, { -5022, 10, -4 }, { 429, 10, -3 }, { -29519, 10, -4 }, { 39405, 10, -4 }, { 3921, 10, -4 }, { 1499, 10, -3 }, { 2343, 10, -3 }, { -7191, 10, -4 }, { 6983, 10, -4 }, { -4098, 10, -4 }, { 13206, 10, -4 }, { -27871, 10, -4 }, { -39054, 10, -4 }, { 22117, 10, -4 }, { 13029, 10, -4 }, { 28251, 10, -4 }, { -11384, 10, -4 }, { -25151, 10, -4 }, { -38596, 10, -4 }, { -32506, 10, -4 }, { -24642, 10, -4 }, { 43962, 10, -4 }, { 33951, 10, -4 }, { 47354, 10, -4 }, { -3899, 10, -4 }, { 16677, 10, -4 }, { 32524, 10, -4 } }, z { { -361, 10, -3 }, { 6484, 10, -4 }, { 18026, 10, -4 }, { 15673, 10, -4 }, { -10659, 10, -4 }, { -213, 10, -4 }, { -19074, 10, -4 }, { -18519, 10, -4 }, { 972, 10, -3 }, { 2212, 10, -4 }, { 1058, 10, -4 }, { -11478, 10, -4 }, { 6369, 10, -4 }, { 24152, 10, -4 }, { -3627, 10, -4 }, { -24282, 10, -4 }, { 4281, 10, -4 }, { 12759, 10, -4 }, { -8135, 10, -4 }, { -7143, 10, -4 }, { -2769, 10, -4 }, { 11732, 10, -4 }, { -6196, 10, -4 }, { -5051, 10, -4 }, { 853, 10, -4 }, { 7436, 10, -4 }, { -18398, 10, -4 }, { 30068, 10, -4 }, { 273, 10, -2 }, { 26671, 10, -4 }, { -13747, 10, -4 }, { -752, 10, -4 }, { -28366, 10, -4 }, { -31798, 10, -4 }, { -23095, 10, -4 }, { 18612, 10, -4 }, { 1813, 10, -3 }, { 6113, 10, -4 }, { 21721, 10, -4 }, { 6685, 10, -4 }, { -12331, 10, -4 }, { -1235, 10, -3 }, { -1026, 10, -4 }, { -10687, 10, -4 }, { 299, 10, -4 }, { 12759, 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 "00201C3500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 415779, 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 { 4826, 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 { "10006869 2 18411983551080768499", "10165383 225 17400693299916169949", "1100329 8 17690848182283796283", "11640471 11 16910294552665743587", "12156800 1 13486974389425557858", "12422481 6 16612200972971372401", "12633257 1 17830732058873549384", "12788726 201 18130221554574902625", "128993 33 17985570869385295661", "13965767 371 18122659130472700723", "14142880 1 18201730599468000633", "14223421 5 18409168813897753398", "14251751 93 18410571816920928130", "14787075 74 17759241091233711678", "15840311 113 17271485398866139083", "17980427 23 17696445422513172130", "192875 21 17910645718952108300", "19930381 70 17978513036039243497", "20600515 1 17903652009193284207", "238 59 18051680054246626965", "35225 105 18189874556874372872", "460360 51 18334859369081714630", "469060 322 17971754638330759042", "5845 1 18046379497915488889", "6287921 2 17485123930203145908", "9981440 41 18266442252872244353" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5111, 10, -1 }, { 604, 10, -2 }, { 496, 10, -2 }, { 186, 10, -2 }, { 674, 10, -2 }, { 32, 10, -2 }, { 0, 10, 0 }, { 149, 10, -2 }, { 58, 10, -2 }, { -166, 10, -2 }, { 46, 10, -2 }, { -111, 10, -2 }, { 29, 10, -2 }, { 3, 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 { 1070007, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2952, 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 { 2, 317, 462, 32, 82, 176, 397, 165, 140, 50, 70, 306, 148, 195, 472, 170, 207, 418, 144, 242, 30, 353, 413, 87, 47, 42, 96, 419, 29, 423, 120, 218, 138, 154, 19, 372, 422, 214, 12, 125, 80, 395, 487, 221, 44, 62, 424, 103, 33, 75, 123, 91, 151, 340, 128, 162, 367, 477, 106, 405, 168, 20, 450, 134, 35, 73, 204, 166, 198, 203, 200, 63, 141, 14, 81, 56, 121, 485, 49, 1, 59, 4, 28, 225, 536, 247, 26, 3, 515, 6, 378, 10, 196, 325, 142, 502, 54, 83, 39, 245, 8, 40, 239, 488, 312, 499, 308, 346, 514, 192, 45, 425, 97, 130, 122, 52, 38, 349, 187, 5, 13, 68, 9, 228, 315, 53, 11, 210, 208 } } } } }, 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 -0.29", "10 -0.24", "11 -0.09", "12 -0.33", "13 0.59", "14 0.18", "15 0.29", "16 0.18", "17 0.6", "18 0.26", "19 0.24", "2 -0.08", "20 0.19", "21 0.04", "23 0.06", "24 -0.15", "25 -0.15", "26 -0.11", "27 0.27", "3 -0.57", "4 -0.57", "44 0.15", "45 0.15", "46 0.15", "5 0.03", "6 0.05", "7 -0.34", "8 -0.34", "9 -0.18" } }, { 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 6 7 19 cation", "3 6 8 20 cation", "5 2 21 24 25 26 rings", "5 5 9 10 11 12 rings", "5 6 7 8 19 20 rings" } } }, count { heavy-atom 26, 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 52 } } }