PC-Compounds ::= { { id { id cid 46942389 }, 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, 58, 59 }, element { s, o, o, 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, 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, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 34 }, aid2 { 24, 26, 13, 15, 23, 24, 33, 34, 11, 13, 14, 15, 17, 42, 18, 23, 24, 11, 12, 15, 35, 36, 37, 13, 38, 39, 16, 40, 41, 19, 20, 18, 43, 44, 45, 46, 21, 47, 22, 48, 25, 49, 25, 50, 26, 51, 27, 28, 52, 29, 30, 31, 53, 32, 54, 33, 55, 33, 56, 57, 58, 59 }, order { single, single, double, double, double, double, 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, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 15, below 35, parity any, type tetrahedral }, planar { left 26, ltop 1, lbottom 23, right 27, rtop 52, rbottom 28, 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, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 55683, 10, -4 }, { -33272, 10, -4 }, { 4718, 10, -4 }, { 21443, 10, -4 }, { 63439, 10, -4 }, { -18521, 10, -4 }, { -22925, 10, -4 }, { 20422, 10, -4 }, { 41719, 10, -4 }, { -286, 10, -3 }, { -11411, 10, -4 }, { -12599, 10, -4 }, { -24285, 10, -4 }, { -32488, 10, -4 }, { 763, 10, -3 }, { -42444, 10, -4 }, { 32282, 10, -4 }, { 37885, 10, -4 }, { -54339, 10, -4 }, { -39791, 10, -4 }, { -63582, 10, -4 }, { -49033, 10, -4 }, { 32942, 10, -4 }, { 54334, 10, -4 }, { -6093, 10, -3 }, { 39674, 10, -4 }, { 33831, 10, -4 }, { 20103, 10, -4 }, { 17696, 10, -4 }, { 9529, 10, -4 }, { 4717, 10, -4 }, { -3451, 10, -4 }, { -5856, 10, -4 }, { -2026, 10, -3 }, { 1887, 10, -4 }, { -14848, 10, -4 }, { -6424, 10, -4 }, { -1625, 10, -3 }, { -8404, 10, -4 }, { -3778, 10, -3 }, { -27073, 10, -4 }, { 21777, 10, -4 }, { 396, 10, -2 }, { 29845, 10, -4 }, { 46673, 10, -4 }, { 30433, 10, -4 }, { -5653, 10, -3 }, { -30563, 10, -4 }, { -72844, 10, -4 }, { -46963, 10, -4 }, { -68126, 10, -4 }, { 39252, 10, -4 }, { 25846, 10, -4 }, { 11248, 10, -4 }, { 3558, 10, -4 }, { -11654, 10, -4 }, { -14963, 10, -4 }, { -17529, 10, -4 }, { -30934, 10, -4 } }, y { { 7967, 10, -4 }, { -40504, 10, -4 }, { -33239, 10, -4 }, { 3263, 10, -4 }, { -15522, 10, -4 }, { 40007, 10, -4 }, { -19798, 10, -4 }, { -26761, 10, -4 }, { -8397, 10, -4 }, { -23225, 10, -4 }, { -12544, 10, -4 }, { -34389, 10, -4 }, { -32385, 10, -4 }, { -1363, 10, -3 }, { -28256, 10, -4 }, { -5164, 10, -4 }, { -31023, 10, -4 }, { -20025, 10, -4 }, { -10802, 10, -4 }, { 8342, 10, -4 }, { -2934, 10, -4 }, { 1621, 10, -3 }, { 2293, 10, -4 }, { -7378, 10, -4 }, { 10572, 10, -4 }, { 12693, 10, -4 }, { 24142, 10, -4 }, { 28288, 10, -4 }, { 35301, 10, -4 }, { 25207, 10, -4 }, { 39237, 10, -4 }, { 29143, 10, -4 }, { 36157, 10, -4 }, { 47154, 10, -4 }, { -19205, 10, -4 }, { -5188, 10, -4 }, { -7407, 10, -4 }, { -33175, 10, -4 }, { -44411, 10, -4 }, { -21552, 10, -4 }, { -7755, 10, -4 }, { -22418, 10, -4 }, { -34044, 10, -4 }, { -39806, 10, -4 }, { -23845, 10, -4 }, { -17102, 10, -4 }, { -21311, 10, -4 }, { 12842, 10, -4 }, { -7324, 10, -4 }, { 26726, 10, -4 }, { 16699, 10, -4 }, { 3142, 10, -3 }, { 37769, 10, -4 }, { 19734, 10, -4 }, { 44652, 10, -4 }, { 267, 10, -2 }, { 5674, 10, -3 }, { 4103, 10, -3 }, { 49413, 10, -4 } }, z { { 9549, 10, -4 }, { 711, 10, -4 }, { -12255, 10, -4 }, { -6739, 10, -4 }, { 693, 10, -4 }, { -4091, 10, -4 }, { -3368, 10, -4 }, { 3662, 10, -4 }, { -4727, 10, -4 }, { 8058, 10, -4 }, { 1477, 10, -4 }, { 11746, 10, -4 }, { 2375, 10, -4 }, { -12309, 10, -4 }, { -1414, 10, -4 }, { -4916, 10, -4 }, { -3411, 10, -4 }, { -12274, 10, -4 }, { -303, 10, -4 }, { -2658, 10, -4 }, { 6569, 10, -4 }, { 4216, 10, -4 }, { -2676, 10, -4 }, { 1052, 10, -4 }, { 8827, 10, -4 }, { 5474, 10, -4 }, { 9038, 10, -4 }, { 559, 10, -3 }, { -6225, 10, -4 }, { 14149, 10, -4 }, { -948, 10, -3 }, { 10896, 10, -4 }, { -918, 10, -4 }, { -16318, 10, -4 }, { 1708, 10, -3 }, { 8824, 10, -4 }, { -6801, 10, -4 }, { 21999, 10, -4 }, { 10489, 10, -4 }, { -17746, 10, -4 }, { -19816, 10, -4 }, { 12741, 10, -4 }, { 4158, 10, -4 }, { -9483, 10, -4 }, { -17592, 10, -4 }, { -19765, 10, -4 }, { -199, 10, -3 }, { -6211, 10, -4 }, { 10162, 10, -4 }, { 5975, 10, -4 }, { 14178, 10, -4 }, { 15045, 10, -4 }, { -12988, 10, -4 }, { 23386, 10, -4 }, { -18806, 10, -4 }, { 17592, 10, -4 }, { -16168, 10, -4 }, { -24979, 10, -4 }, { -17245, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC48B500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 759161, 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 { 45674, 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 { "10439779 11 18341324561059473538", "10864689 126 17979078184767663061", "11828042 279 17973709562428276287", "12925494 130 18411699933147368963", "13402501 40 18411980260581561368", "13561361 72 18410284783961475264", "14020679 6 18041283261310095691", "14251764 38 18194965381621007583", "14394314 77 18341336583079766497", "144659 178 18336269045255550364", "14725015 67 18337381652549133634", "150020 26 18052824942024147539", "15274700 256 18410007695338779626", "15274700 259 17461423739237205525", "15320467 1 18410856546987210641", "15351339 4 18192702341819665971", "15483637 11 18121779422397067029", "15721738 15 15449724029351091821", "16112460 7 18343311374424220784", "16760501 71 18412269462943266883", "17093844 170 18413102883998271080", "20764821 26 18193275414874061653", "21585483 110 18120649133708991661", "24893992 56 18408603678739362819", "25265897 201 17559143001777969223", "325973 47 18049723219869987873", "338550 245 18410015450725779041", "3493558 16 18271817851710728283", "437795 70 17984726444961884902", "463206 1 18412548720936144041", "469060 322 18116447946127094245", "550186 83 17968921076818334640", "653340 110 18194960743104041080", "66674814 147 18410857668089830585", "9961470 85 18268421511995984361" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65926, 10, -2 }, { 1277, 10, -2 }, { 669, 10, -2 }, { 118, 10, -2 }, { 354, 10, -2 }, { 284, 10, -2 }, { 6, 10, -2 }, { -27, 10, -1 }, { -179, 10, -2 }, { 88, 10, -2 }, { 118, 10, -2 }, { 1, 10, -2 }, { 45, 10, -2 }, { 118, 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 { 1407006, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3684, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 124, 94, 55, 54, 116, 52, 115, 135, 74, 88, 3, 32, 111, 36, 39, 137, 62, 86, 97, 8, 58, 127, 67, 144, 18, 11, 90, 132, 101, 82, 68, 46, 2, 61, 69, 79, 134, 131, 92, 133, 105, 38, 107, 142, 118, 15, 66, 93, 63, 76, 129, 19, 20, 25, 84, 128, 51, 138, 47, 113, 72, 64, 130, 21, 59, 123, 6, 10, 100, 109, 99, 45, 30, 7, 136, 120, 12, 114, 75, 17, 23, 96, 98, 91, 71, 106, 73, 34, 108, 14, 5, 60, 83, 57, 43, 13, 29, 44, 141, 139, 50, 102, 40, 119, 104, 89, 81, 121, 56, 33, 143, 49, 110, 27, 16, 103, 35, 80, 4, 95, 65, 112, 78, 26, 37, 77, 22, 117, 9, 70, 31, 24, 126, 125, 85, 122, 41, 87, 53, 28, 42, 140, 48 } } } } }, 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 -0.24", "10 0.06", "11 0.3", "12 0.06", "13 0.57", "14 0.44", "15 0.57", "16 -0.14", "17 0.3", "18 0.3", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.62", "24 0.77", "25 -0.15", "26 0.12", "27 -0.18", "28 0.03", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.08", "34 0.28", "4 -0.57", "42 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.36", "7 -0.66", "8 -0.73", "9 -0.42" } }, { 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 { 102, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 8 donor", "5 1 9 23 24 26 rings", "5 7 10 11 12 13 rings", "6 16 19 20 21 22 25 rings", "6 28 29 30 31 32 33 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }