PC-Compounds ::= { { id { id cid 5282457 }, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 20, 20, 20 }, aid2 { 18, 52, 18, 4, 5, 21, 22, 6, 23, 24, 7, 25, 26, 8, 27, 28, 9, 29, 30, 12, 31, 32, 18, 33, 34, 11, 13, 35, 36, 14, 37, 38, 15, 39, 17, 40, 41, 20, 42, 43, 16, 44, 19, 45, 46, 19, 47, 48, 49, 50, 51 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 12, ltop 8, lbottom 39, right 15, rtop 44, rbottom 16, parity opposite, type planar }, planar { left 17, ltop 13, lbottom 47, right 19, rtop 48, rbottom 16, parity opposite, 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 }, conformers { { x { { 57619, 10, -4 }, { 66657, 10, -4 }, { 27852, 10, -4 }, { 14209, 10, -4 }, { 28582, 10, -4 }, { 13569, 10, -4 }, { 42448, 10, -4 }, { -25, 10, -3 }, { 43608, 10, -4 }, { -40396, 10, -4 }, { -42462, 10, -4 }, { -11056, 10, -4 }, { -36389, 10, -4 }, { -47151, 10, -4 }, { -21978, 10, -4 }, { -328, 10, -2 }, { -34294, 10, -4 }, { 57182, 10, -4 }, { -35057, 10, -4 }, { -49893, 10, -4 }, { 30128, 10, -4 }, { 35585, 10, -4 }, { 6609, 10, -4 }, { 11826, 10, -4 }, { 2634, 10, -3 }, { 20964, 10, -4 }, { 16425, 10, -4 }, { 20953, 10, -4 }, { 50087, 10, -4 }, { 44628, 10, -4 }, { 203, 10, -4 }, { -2683, 10, -4 }, { 36115, 10, -4 }, { 41756, 10, -4 }, { -32643, 10, -4 }, { -49685, 10, -4 }, { -49876, 10, -4 }, { -33095, 10, -4 }, { -9758, 10, -4 }, { -2713, 10, -3 }, { -44116, 10, -4 }, { -56303, 10, -4 }, { -39572, 10, -4 }, { -23311, 10, -4 }, { -30557, 10, -4 }, { -4211, 10, -3 }, { -31789, 10, -4 }, { -37619, 10, -4 }, { -57734, 10, -4 }, { -53184, 10, -4 }, { -40872, 10, -4 }, { 66391, 10, -4 } }, y { { 36722, 10, -4 }, { 16639, 10, -4 }, { -17674, 10, -4 }, { -23443, 10, -4 }, { -2435, 10, -4 }, { -38719, 10, -4 }, { 2784, 10, -4 }, { -44459, 10, -4 }, { 17955, 10, -4 }, { 16189, 10, -4 }, { 31327, 10, -4 }, { -39562, 10, -4 }, { 10187, 10, -4 }, { 37756, 10, -4 }, { -32981, 10, -4 }, { -28144, 10, -4 }, { -4712, 10, -4 }, { 23268, 10, -4 }, { -13365, 10, -4 }, { 52667, 10, -4 }, { -20565, 10, -4 }, { -22197, 10, -4 }, { -18908, 10, -4 }, { -20443, 10, -4 }, { 493, 10, -4 }, { 2165, 10, -4 }, { -41786, 10, -4 }, { -43117, 10, -4 }, { -2051, 10, -4 }, { -57, 10, -4 }, { -5539, 10, -3 }, { -42149, 10, -4 }, { 22822, 10, -4 }, { 20753, 10, -4 }, { 14139, 10, -4 }, { 11537, 10, -4 }, { 33396, 10, -4 }, { 36064, 10, -4 }, { -41615, 10, -4 }, { 14972, 10, -4 }, { 12651, 10, -4 }, { 32775, 10, -4 }, { 36139, 10, -4 }, { -31098, 10, -4 }, { -30775, 10, -4 }, { -3332, 10, -3 }, { -8613, 10, -4 }, { -9819, 10, -4 }, { 54611, 10, -4 }, { 56719, 10, -4 }, { 58052, 10, -4 }, { 40436, 10, -4 } }, z { { 1025, 10, -4 }, { 6741, 10, -4 }, { -2315, 10, -4 }, { -6235, 10, -4 }, { -3578, 10, -4 }, { -5199, 10, -4 }, { 347, 10, -4 }, { -8528, 10, -4 }, { -1122, 10, -4 }, { 512, 10, -4 }, { 159, 10, -3 }, { 677, 10, -4 }, { 14042, 10, -4 }, { -11481, 10, -4 }, { -3485, 10, -4 }, { 572, 10, -3 }, { 145, 10, -2 }, { 2797, 10, -4 }, { 427, 10, -3 }, { -1028, 10, -3 }, { 8021, 10, -4 }, { -8647, 10, -4 }, { 234, 10, -4 }, { -16514, 10, -4 }, { -13905, 10, -4 }, { 283, 10, -3 }, { 4944, 10, -4 }, { -12013, 10, -4 }, { -5873, 10, -4 }, { 1072, 10, -3 }, { -7768, 10, -4 }, { -18972, 10, -4 }, { 5226, 10, -4 }, { -11554, 10, -4 }, { -6969, 10, -4 }, { -3011, 10, -4 }, { 941, 10, -3 }, { 478, 10, -3 }, { 11274, 10, -4 }, { 17471, 10, -4 }, { 21434, 10, -4 }, { -14899, 10, -4 }, { -19237, 10, -4 }, { -14116, 10, -4 }, { 16128, 10, -4 }, { 3116, 10, -4 }, { 24351, 10, -4 }, { -5676, 10, -4 }, { -2894, 10, -4 }, { -19898, 10, -4 }, { -7211, 10, -4 }, { 3368, 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 "00509A9900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 13027, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25429, 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 { "100830 39 18196936797943918024", "10816530 23 18337104571050101793", "10838868 217 18046888404463989424", "11374522 34 18408606967656949885", "12107183 9 18410848859898403114", "133061 13 17970060050726971669", "13773456 30 18265888069089933857", "14223995 32 18338237060085181316", "14251764 75 18128835057484716353", "15322535 138 18410294704987593813", "155225 5 18268432515322414344", "16067690 210 17615103913083342650", "1768 85 17978806606070952617", "20621476 13 18050853221655487287", "21049683 118 16591700111437340977", "21388113 180 18265052436242596085", "4487111 67 18339645641201008072", "5047190 47 17038935145738321061", "5312510 48 17472701326459409229", "6475588 51 17689721187656808788", "7808743 9 18199472249814066298" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39985, 10, -2 }, { 1505, 10, -2 }, { 858, 10, -2 }, { 108, 10, -2 }, { 1182, 10, -2 }, { 72, 10, -2 }, { 12, 10, -2 }, { 2695, 10, -2 }, { 96, 10, -2 }, { -439, 10, -2 }, { -273, 10, -2 }, { -118, 10, -2 }, { 22, 10, -2 }, { 366, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 738639, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2507, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 75, 32, 49, 10, 26, 57, 3, 77, 82, 14, 36, 23, 16, 6, 61, 30, 24, 25, 50, 48, 53, 81, 9, 7, 73, 69, 56, 80, 70, 31, 27, 60, 8, 45, 41, 95, 85, 2, 89, 79, 12, 58, 93, 15, 62, 90, 91, 65, 22, 5, 40, 35, 55, 42, 13, 21, 63, 71, 44, 20, 28, 46, 92, 39, 83, 18, 43, 59, 37, 29, 11, 72, 34, 74, 47, 51, 17, 4, 94, 19, 38, 76, 68, 52, 33, 87, 86, 66, 88, 78, 54, 64, 84, 67 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.65", "12 -0.29", "13 0.14", "15 -0.29", "16 0.28", "17 -0.29", "18 0.66", "19 -0.29", "2 -0.57", "39 0.15", "44 0.15", "47 0.15", "48 0.15", "52 0.5", "8 0.14", "9 0.06" } }, { 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 { 14, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 20 hydrophobe", "3 1 2 18 anion", "5 10 11 13 14 17 hydrophobe" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }