PC-Compounds ::= { { id { id cid 52103792 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 31 }, aid2 { 20, 28, 8, 12, 9, 19, 32, 21, 28, 28, 32, 33, 9, 13, 11, 11, 15, 16, 34, 14, 35, 36, 15, 37, 17, 18, 38, 22, 39, 23, 40, 24, 41, 29, 42, 43, 21, 26, 27, 32, 33, 25, 44, 25, 45, 48, 30, 46, 31, 47, 49, 50, 51, 31, 52, 53 }, order { single, single, single, single, single, single, single, single, double, single, double, triple, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 6, ltop -1, lbottom 28, right 32, rtop 4, rbottom 22, parity any, type planar }, planar { left 16, ltop 10, lbottom 39, right 22, rtop 32, rbottom 33, parity same, type planar } }, 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 }, conformers { { x { { -60677, 10, -4 }, { 46805, 10, -4 }, { 36698, 10, -4 }, { -33359, 10, -4 }, { -58237, 10, -4 }, { -37967, 10, -4 }, { -2997, 10, -4 }, { 33402, 10, -4 }, { 28328, 10, -4 }, { 5911, 10, -4 }, { 14583, 10, -4 }, { 53078, 10, -4 }, { 24729, 10, -4 }, { 67214, 10, -4 }, { 10983, 10, -4 }, { -8563, 10, -4 }, { 77466, 10, -4 }, { 70104, 10, -4 }, { 36598, 10, -4 }, { -75156, 10, -4 }, { -7183, 10, -3 }, { -15527, 10, -4 }, { 90607, 10, -4 }, { 83243, 10, -4 }, { 93496, 10, -4 }, { -88497, 10, -4 }, { -82244, 10, -4 }, { -51484, 10, -4 }, { 46593, 10, -4 }, { -98611, 10, -4 }, { -95548, 10, -4 }, { -30544, 10, -4 }, { -8596, 10, -4 }, { 1056, 10, -3 }, { 52922, 10, -4 }, { 47712, 10, -4 }, { 28529, 10, -4 }, { 4347, 10, -4 }, { -13788, 10, -4 }, { 75339, 10, -4 }, { 62196, 10, -4 }, { 39315, 10, -4 }, { 26679, 10, -4 }, { 9859, 10, -3 }, { 8549, 10, -3 }, { -90964, 10, -4 }, { -79964, 10, -4 }, { 103727, 10, -4 }, { 46817, 10, -4 }, { 44075, 10, -4 }, { 56639, 10, -4 }, { -109004, 10, -4 }, { -103547, 10, -4 } }, y { { -1919, 10, -3 }, { -9359, 10, -4 }, { 16306, 10, -4 }, { 15514, 10, -4 }, { 6207, 10, -4 }, { -5943, 10, -4 }, { 5087, 10, -4 }, { -7034, 10, -4 }, { 5842, 10, -4 }, { -2546, 10, -4 }, { 8086, 10, -4 }, { -1482, 10, -3 }, { -17667, 10, -4 }, { -9842, 10, -4 }, { -15422, 10, -4 }, { -177, 10, -4 }, { -17036, 10, -4 }, { 1983, 10, -4 }, { 2703, 10, -3 }, { -10001, 10, -4 }, { 3438, 10, -4 }, { 2916, 10, -4 }, { -12405, 10, -4 }, { 6616, 10, -4 }, { -578, 10, -4 }, { -14373, 10, -4 }, { 12814, 10, -4 }, { -4892, 10, -4 }, { 37522, 10, -4 }, { -4889, 10, -4 }, { 8532, 10, -4 }, { 4158, 10, -4 }, { 4123, 10, -4 }, { 18073, 10, -4 }, { -25767, 10, -4 }, { -12013, 10, -4 }, { -27764, 10, -4 }, { -23813, 10, -4 }, { -1381, 10, -4 }, { -26252, 10, -4 }, { 7693, 10, -4 }, { 23226, 10, -4 }, { 31637, 10, -4 }, { -18003, 10, -4 }, { 1583, 10, -3 }, { -24836, 10, -4 }, { 23325, 10, -4 }, { 303, 10, -3 }, { 45892, 10, -4 }, { 41332, 10, -4 }, { 33217, 10, -4 }, { -8062, 10, -4 }, { 15766, 10, -4 } }, z { { 1741, 10, -4 }, { -8896, 10, -4 }, { -12358, 10, -4 }, { 9187, 10, -4 }, { -2043, 10, -4 }, { 377, 10, -4 }, { 2791, 10, -3 }, { -8162, 10, -4 }, { -99, 10, -2 }, { -6611, 10, -4 }, { -9125, 10, -4 }, { 2692, 10, -4 }, { -5649, 10, -4 }, { 3414, 10, -4 }, { -4872, 10, -4 }, { -5798, 10, -4 }, { -2726, 10, -4 }, { 10225, 10, -4 }, { -2954, 10, -4 }, { -6, 10, -3 }, { -2007, 10, -4 }, { 5322, 10, -4 }, { -2055, 10, -4 }, { 10895, 10, -4 }, { 4754, 10, -4 }, { 229, 10, -4 }, { -3723, 10, -4 }, { -168, 10, -4 }, { -7334, 10, -4 }, { -1495, 10, -4 }, { -3446, 10, -4 }, { 4848, 10, -4 }, { 17791, 10, -4 }, { -1066, 10, -3 }, { 2033, 10, -4 }, { 11859, 10, -4 }, { -4355, 10, -4 }, { -2928, 10, -4 }, { -1527, 10, -3 }, { -8079, 10, -4 }, { 1502, 10, -3 }, { 6963, 10, -4 }, { -239, 10, -3 }, { -684, 10, -3 }, { 16187, 10, -4 }, { 1748, 10, -4 }, { -5254, 10, -4 }, { 5271, 10, -4 }, { -298, 10, -4 }, { -17286, 10, -4 }, { -802, 10, -3 }, { -1304, 10, -4 }, { -4769, 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 "031B0A7000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1103781, 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 { 40673, 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 { "10 15 17775564238890943798", "10162869 55 18411417323766145943", "10165383 225 12391509785289988892", "106641 1 18342173376263891498", "10670039 82 14345787228524734903", "10674148 151 18333169458580228563", "11146851 88 18201718461695353471", "11408170 108 16226599681737442786", "11719270 70 18343585135465529326", "12741549 16 17603581924662584300", "13811026 1 18260550047627074561", "14040221 8 18333737883636491469", "14118638 360 10663831762211976279", "14150022 121 13901918769706530811", "14251764 46 18333449837807807607", "15065858 18 18342735204782650631", "15183329 4 12829484857520566831", "15347591 1 17970918987897753006", "15510794 2 18201721730197549879", "15840311 113 17989203772938963080", "15849732 13 18272368664423999270", "16120349 18 17458350767065675780", "16664035 7 18343581824151674400", "16728433 110 17989484139655589441", "18335252 98 16988847150830965702", "21781055 127 15140956215133167493", "21792934 111 18413384345631357897", "232437 2 18272088288379135247", "23559900 14 15936986240058355628", "249057 3 18187083970456415815", "335352 9 15213023751867268042", "4073 2 18041286582000192963", "4149490 64 18263369242991365843", "4325135 7 16056876927494473530", "44426699 60 18270961366491681136", "59682541 35 17560797744933819090", "6126387 218 18343864399271891491", "67123 10 18343300357669140335", "9663363 56 17748825212448472878", "99344 41 18410293605946114119" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65042, 10, -2 }, { 3482, 10, -2 }, { 226, 10, -2 }, { 122, 10, -2 }, { 2452, 10, -2 }, { 167, 10, -2 }, { -64, 10, -2 }, { -628, 10, -2 }, { -104, 10, -2 }, { -285, 10, -2 }, { 52, 10, -2 }, { -86, 10, -2 }, { 28, 10, -2 }, { -3, 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 { 1401655, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3579, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 57, 29, 19, 60, 36, 53, 59, 23, 16, 15, 33, 61, 18, 31, 38, 44, 45, 11, 22, 49, 58, 52, 25, 9, 41, 34, 37, 56, 54, 32, 48, 30, 35, 5, 55, 50, 3, 46, 42, 27, 24, 10, 40, 51, 6, 7, 17, 28, 47, 39, 43, 8, 26, 12, 14, 21, 20, 13, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.08", "10 0.03", "11 -0.15", "12 0.42", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.18", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.36", "20 0.04", "21 0.23", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.5", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.3", "33 0.49", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.86", "40 0.15", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "52 0.15", "53 0.15", "6 -0.58", "7 -0.56", "8 0.08", "9 0.08" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 7 acceptor", "3 5 6 28 cation", "5 1 5 20 21 28 rings", "6 14 17 18 23 24 25 rings", "6 20 21 26 27 30 31 rings", "6 8 9 10 11 13 15 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 1, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }