PC-Compounds ::= { { id { id cid 5274585 }, 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 { o, o, o, o, o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 33, 33 }, aid2 { 17, 18, 17, 20, 14, 40, 15, 41, 16, 42, 19, 43, 21, 24, 19, 22, 26, 49, 31, 50, 32, 51, 34, 52, 15, 16, 35, 17, 36, 18, 37, 38, 19, 39, 21, 22, 25, 23, 24, 26, 27, 28, 29, 30, 31, 44, 32, 45, 33, 46, 31, 47, 34, 34, 48 }, order { single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, double, single, single } }, stereo { tetrahedral { center 14, above 3, top 16, bottom 15, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 17, bottom 14, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 5, top 14, bottom 18, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 1, top 2, bottom 15, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 1, top 16, bottom 19, below 39, parity clockwise, 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 }, conformers { { x { { 1358, 10, -3 }, { 5182, 10, -4 }, { 51946, 10, -4 }, { 29008, 10, -4 }, { 45127, 10, -4 }, { 26936, 10, -4 }, { -23227, 10, -4 }, { 11982, 10, -4 }, { -14608, 10, -4 }, { -38736, 10, -4 }, { -67412, 10, -4 }, { 23643, 10, -4 }, { 24524, 10, -4 }, { 38978, 10, -4 }, { 28398, 10, -4 }, { 36896, 10, -4 }, { 14335, 10, -4 }, { 22352, 10, -4 }, { 19657, 10, -4 }, { -7237, 10, -4 }, { -10732, 10, -4 }, { -17214, 10, -4 }, { -30412, 10, -4 }, { -32733, 10, -4 }, { -1485, 10, -4 }, { -40491, 10, -4 }, { -45175, 10, -4 }, { 6826, 10, -4 }, { -1035, 10, -4 }, { -52924, 10, -4 }, { -55265, 10, -4 }, { 15578, 10, -4 }, { 7717, 10, -4 }, { 16023, 10, -4 }, { 38988, 10, -4 }, { 30391, 10, -4 }, { 40082, 10, -4 }, { 11976, 10, -4 }, { 19397, 10, -4 }, { 53561, 10, -4 }, { 37647, 10, -4 }, { 42376, 10, -4 }, { 25318, 10, -4 }, { -46954, 10, -4 }, { 6508, 10, -4 }, { -745, 10, -3 }, { -60823, 10, -4 }, { 7962, 10, -4 }, { -29751, 10, -4 }, { -67278, 10, -4 }, { 29027, 10, -4 }, { 23455, 10, -4 } }, y { { -20874, 10, -4 }, { -1476, 10, -4 }, { -6218, 10, -4 }, { 12096, 10, -4 }, { -28327, 10, -4 }, { -48236, 10, -4 }, { 15311, 10, -4 }, { -46355, 10, -4 }, { -21018, 10, -4 }, { -29352, 10, -4 }, { 1785, 10, -4 }, { 37651, 10, -4 }, { 563, 10, -2 }, { -8379, 10, -4 }, { -2122, 10, -4 }, { -2346, 10, -3 }, { -6642, 10, -4 }, { -26618, 10, -4 }, { -41268, 10, -4 }, { 829, 10, -4 }, { 12557, 10, -4 }, { -10131, 10, -4 }, { -7192, 10, -4 }, { 5436, 10, -4 }, { 24005, 10, -4 }, { -16866, 10, -4 }, { 8478, 10, -4 }, { 25484, 10, -4 }, { 33367, 10, -4 }, { -13803, 10, -4 }, { -1156, 10, -4 }, { 36318, 10, -4 }, { 44199, 10, -4 }, { 45676, 10, -4 }, { -3533, 10, -4 }, { -4626, 10, -4 }, { -28543, 10, -4 }, { -2815, 10, -4 }, { -23427, 10, -4 }, { 3365, 10, -4 }, { 14964, 10, -4 }, { -2393, 10, -3 }, { -57889, 10, -4 }, { 18344, 10, -4 }, { 18281, 10, -4 }, { 3235, 10, -3 }, { -21275, 10, -4 }, { 51415, 10, -4 }, { -3036, 10, -3 }, { 10944, 10, -4 }, { 45674, 10, -4 }, { 61699, 10, -4 } }, z { { 3918, 10, -4 }, { 13792, 10, -4 }, { 4571, 10, -4 }, { 6963, 10, -4 }, { -13023, 10, -4 }, { -13563, 10, -4 }, { -2637, 10, -4 }, { 3537, 10, -4 }, { 13683, 10, -4 }, { 802, 10, -3 }, { -13491, 10, -4 }, { -20909, 10, -4 }, { -316, 10, -4 }, { -1012, 10, -4 }, { 8081, 10, -4 }, { -2437, 10, -4 }, { 4137, 10, -4 }, { -5701, 10, -4 }, { -4497, 10, -4 }, { 8282, 10, -4 }, { 269, 10, -3 }, { 874, 10, -3 }, { 2948, 10, -4 }, { -2458, 10, -4 }, { 1871, 10, -4 }, { 2863, 10, -4 }, { -799, 10, -3 }, { -9237, 10, -4 }, { 12206, 10, -4 }, { -2681, 10, -4 }, { -8096, 10, -4 }, { -1001, 10, -3 }, { 11433, 10, -4 }, { 324, 10, -4 }, { -10857, 10, -4 }, { 18575, 10, -4 }, { 6746, 10, -4 }, { -589, 10, -3 }, { -15773, 10, -4 }, { 4659, 10, -4 }, { 10366, 10, -4 }, { -2125, 10, -3 }, { -12922, 10, -4 }, { -12197, 10, -4 }, { -17381, 10, -4 }, { 20925, 10, -4 }, { -2788, 10, -4 }, { 19556, 10, -4 }, { 11516, 10, -4 }, { -16761, 10, -4 }, { -19766, 10, -4 }, { 7703, 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 "00507BD900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1025054, 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 { 106754, 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 { "10556698 54 17248598973970948365", "10675989 125 17756977914305081275", "1100329 8 17979920733319384224", "11513181 2 17978512262623338375", "12160290 23 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18263074444741123306", "46194498 28 18187076300203579173", "463206 1 18342173414132945247", "5265222 85 17180537391356586460", "5309563 4 18341894056559053230", "57527585 103 17462040637124104130", "6004065 56 18340195384087523147", "613672 6 18338793420873546251", "6443956 14 18411417323539669128", "6669772 16 17838907280103754844", "7399639 24 18056177113171393162" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6234, 10, -1 }, { 976, 10, -2 }, { 726, 10, -2 }, { 124, 10, -2 }, { 1234, 10, -2 }, { 356, 10, -2 }, { 19, 10, -2 }, { -601, 10, -2 }, { 322, 10, -2 }, { -92, 10, -1 }, { 11, 10, -1 }, { -15, 10, -2 }, { 37, 10, -2 }, { 97, 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 { 138105, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3287, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 61, 81, 101, 41, 89, 50, 6, 100, 27, 87, 20, 91, 98, 60, 93, 99, 102, 22, 69, 74, 65, 95, 78, 79, 94, 82, 86, 57, 7, 68, 77, 31, 70, 48, 90, 8, 97, 66, 4, 84, 73, 51, 10, 38, 3, 64, 54, 45, 76, 16, 88, 92, 14, 75, 80, 96, 25, 83, 67, 33, 40, 5, 2, 62, 56, 17, 42, 26, 85, 63, 9, 49, 44, 15, 35, 24, 21, 59, 32, 13, 36, 71, 43, 53, 34, 72, 19, 30, 58, 47, 28, 39, 37, 18, 12, 29, 46, 52, 55, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.56", "10 -0.53", "11 -0.53", "12 -0.53", "13 -0.53", "14 0.28", "15 0.28", "16 0.28", "17 0.56", "18 0.34", "19 0.66", "2 -0.36", "20 0.09", "21 0.05", "22 0.47", "23 0.09", "24 0.08", "25 0.03", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 0.08", "32 0.08", "33 -0.15", "34 0.08", "4 -0.68", "40 0.4", "41 0.4", "42 0.4", "43 0.5", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.45", "5 -0.68", "50 0.45", "51 0.45", "52 0.45", "6 -0.65", "7 -0.16", "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 { 52, 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 { "21", "1 1 acceptor", "1 10 donor", "1 11 donor", "1 12 donor", "1 13 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 6 8 19 anion", "6 1 14 15 16 17 18 rings", "6 23 24 26 27 30 31 rings", "6 25 28 29 32 33 34 rings", "6 7 20 21 22 23 24 rings" } } }, count { heavy-atom 34, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 162 } } }