PC-Compound ::= { id { id cid 6081607 }, 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 { s, o, o, o, o, o, 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, 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, 8, 8, 9, 9, 9, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32, 34, 34, 34 }, aid2 { 10, 14, 18, 21, 25, 54, 25, 33, 34, 33, 10, 15, 9, 10, 11, 12, 35, 36, 13, 37, 25, 38, 39, 16, 17, 15, 22, 23, 19, 40, 20, 41, 19, 20, 42, 43, 24, 44, 45, 26, 46, 27, 47, 28, 29, 27, 48, 49, 31, 50, 32, 51, 31, 32, 33, 52, 53, 55, 56, 57 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 10, right 11, rtop 13, rbottom 37, 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, 54, 55, 56, 57 }, conformers { { x { { 60267, 10, -4 }, { -29388, 10, -4 }, { 15805, 10, -4 }, { 34684, 10, -4 }, { -98631, 10, -4 }, { -98645, 10, -4 }, { 55245, 10, -4 }, { 35556, 10, -4 }, { 30146, 10, -4 }, { 49689, 10, -4 }, { 26699, 10, -4 }, { 33666, 10, -4 }, { 12029, 10, -4 }, { 73678, 10, -4 }, { 69004, 10, -4 }, { 4864, 10, -4 }, { 5276, 10, -4 }, { -15807, 10, -4 }, { -9054, 10, -4 }, { -8643, 10, -4 }, { -36084, 10, -4 }, { 8735, 10, -3 }, { 78367, 10, -4 }, { -50851, 10, -4 }, { 28368, 10, -4 }, { 96404, 10, -4 }, { 91993, 10, -4 }, { -56703, 10, -4 }, { -58723, 10, -4 }, { -78301, 10, -4 }, { -70428, 10, -4 }, { -72447, 10, -4 }, { -92611, 10, -4 }, { -112771, 10, -4 }, { 3401, 10, -3 }, { 19269, 10, -4 }, { 30278, 10, -4 }, { 44465, 10, -4 }, { 29461, 10, -4 }, { 9977, 10, -4 }, { 10725, 10, -4 }, { -13952, 10, -4 }, { -13851, 10, -4 }, { -32792, 10, -4 }, { -34213, 10, -4 }, { 90867, 10, -4 }, { 75029, 10, -4 }, { 107032, 10, -4 }, { 99181, 10, -4 }, { -50674, 10, -4 }, { -54272, 10, -4 }, { -74786, 10, -4 }, { -78178, 10, -4 }, { 12506, 10, -4 }, { -115121, 10, -4 }, { -117936, 10, -4 }, { -11606, 10, -3 } }, y { { 2912, 10, -4 }, { -6074, 10, -4 }, { 31656, 10, -4 }, { 23285, 10, -4 }, { -10239, 10, -4 }, { 8515, 10, -4 }, { -7725, 10, -4 }, { 66, 10, -4 }, { 11902, 10, -4 }, { -213, 10, -3 }, { -8432, 10, -4 }, { 25411, 10, -4 }, { -7815, 10, -4 }, { -2798, 10, -4 }, { -818, 10, -3 }, { -533, 10, -4 }, { -1451, 10, -3 }, { -6645, 10, -4 }, { 51, 10, -4 }, { -13925, 10, -4 }, { 1548, 10, -4 }, { -2534, 10, -4 }, { -13478, 10, -4 }, { 1221, 10, -4 }, { 26602, 10, -4 }, { -7842, 10, -4 }, { -13248, 10, -4 }, { 10971, 10, -4 }, { -8835, 10, -4 }, { 608, 10, -4 }, { 10665, 10, -4 }, { -9142, 10, -4 }, { 294, 10, -4 }, { -11621, 10, -4 }, { 11528, 10, -4 }, { 11532, 10, -4 }, { -16941, 10, -4 }, { 27205, 10, -4 }, { 33551, 10, -4 }, { 4635, 10, -4 }, { -20224, 10, -4 }, { 5854, 10, -4 }, { -1916, 10, -3 }, { 12022, 10, -4 }, { -2649, 10, -4 }, { 1672, 10, -4 }, { -17726, 10, -4 }, { -7736, 10, -4 }, { -17331, 10, -4 }, { 18842, 10, -4 }, { -16501, 10, -4 }, { 18353, 10, -4 }, { -17159, 10, -4 }, { 32279, 10, -4 }, { -1311, 10, -3 }, { -2803, 10, -4 }, { -20406, 10, -4 } }, z { { 16378, 10, -4 }, { 2894, 10, -4 }, { -717, 10, -3 }, { -16574, 10, -4 }, { -3315, 10, -4 }, { 10035, 10, -4 }, { -6576, 10, -4 }, { 5744, 10, -4 }, { 13703, 10, -4 }, { 3918, 10, -4 }, { 49, 10, -4 }, { 7478, 10, -4 }, { 794, 10, -4 }, { 7168, 10, -4 }, { -4859, 10, -4 }, { -8705, 10, -4 }, { 10998, 10, -4 }, { 2205, 10, -4 }, { -7999, 10, -4 }, { 11704, 10, -4 }, { -7139, 10, -4 }, { 10358, 10, -4 }, { -14002, 10, -4 }, { -4497, 10, -4 }, { -6619, 10, -4 }, { 1136, 10, -4 }, { -10893, 10, -4 }, { 3581, 10, -4 }, { -10107, 10, -4 }, { 439, 10, -4 }, { 6048, 10, -4 }, { -7638, 10, -4 }, { 3012, 10, -4 }, { -1551, 10, -4 }, { 23963, 10, -4 }, { 14919, 10, -4 }, { -5737, 10, -4 }, { 7184, 10, -4 }, { 13502, 10, -4 }, { -16786, 10, -4 }, { 18474, 10, -4 }, { -1574, 10, -3 }, { 19676, 10, -4 }, { -6952, 10, -4 }, { -17112, 10, -4 }, { 19729, 10, -4 }, { -23427, 10, -4 }, { 3409, 10, -4 }, { -17943, 10, -4 }, { 8031, 10, -4 }, { -16396, 10, -4 }, { 12375, 10, -4 }, { -12209, 10, -4 }, { -16387, 10, -4 }, { 9029, 10, -4 }, { -5454, 10, -4 }, { -7163, 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 "005CCC4700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 996581, 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 { 50879, 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 15430037651775855731", "10050765 1 17971760127615604066", "10076449 9 17894631435695142044", "10165383 225 16660363680252063698", "10883706 142 17989486330009749855", "11315181 36 13984662534919153695", "12664476 115 17894629245472681149", "14251764 46 18186519899648353579", "15131766 46 16197307785893854248", "15247644 1 17676204658586406323", "15347591 1 17984698076381030310", "15510794 2 17561365097698366759", "15773216 30 18267023856302564754", "15840311 113 18131347544850092896", "15849732 13 17846777408594416606", "20105231 36 18408884018653113534", "232437 2 17131830976334419295", "24893992 56 18113337539564426195", "249057 3 18413105082457160462", "3092352 35 18412261735796285475", "3178227 256 17967531268192291906", "335352 9 18187368735704889094", "335507 130 18131349722688265967", "4874694 18 9439403528237090349", "5283156 175 15626223511757265058", "5381727 24 18131067152373938983", "6081469 158 17274823528999875954", "6523845 18 17530960289195055191", "6691757 9 17749118781721131539", "67123 10 17846497028159496559", "9663363 56 18410853262508165906" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66923, 10, -2 }, { 3748, 10, -2 }, { 197, 10, -2 }, { 127, 10, -2 }, { 5147, 10, -2 }, { 172, 10, -2 }, { -1, 10, -2 }, { -1174, 10, -2 }, { -16, 10, -2 }, { -173, 10, -2 }, { 43, 10, -2 }, { -16, 10, -1 }, { 14, 10, -2 }, { 5, 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 { 1442453, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3695, 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, 1, 8, 9, 17, 4, 5, 11, 15, 16, 6, 18, 13, 7, 12, 14, 3, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "48", "1 -0.08", "10 0.33", "11 -0.18", "12 0.06", "13 0.03", "14 0.04", "15 0.23", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.42", "22 -0.15", "23 -0.15", "24 -0.14", "25 0.66", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 0.09", "31 -0.15", "32 -0.15", "33 0.63", "34 0.28", "37 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.43", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.5", "6 -0.57", "7 -0.57", "8 -0.09", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "3 3 4 25 anion", "5 1 7 10 14 15 rings", "6 13 16 17 18 19 20 rings", "6 14 15 22 23 26 27 rings", "6 24 28 29 30 31 32 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }