PC-Compounds ::= { { id { id cid 237 }, 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 }, element { cl, 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, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 28, 28, 28 }, aid2 { 27, 24, 28, 9, 12, 13, 6, 10, 36, 16, 17, 7, 11, 29, 8, 30, 31, 9, 32, 33, 34, 35, 14, 15, 37, 38, 39, 18, 40, 41, 19, 42, 43, 16, 20, 17, 21, 22, 23, 44, 45, 46, 47, 48, 49, 24, 50, 26, 51, 25, 52, 27, 53, 25, 54, 27, 55, 56, 57, 58 }, order { 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, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 11, below 29, parity any, 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, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 25484, 10, -4 }, { 22768, 10, -4 }, { -50265, 10, -4 }, { -4, 10, -1 }, { 35942, 10, -4 }, { -11155, 10, -4 }, { -26274, 10, -4 }, { -31033, 10, -4 }, { -462, 10, -2 }, { 9546, 10, -4 }, { -6916, 10, -4 }, { -64788, 10, -4 }, { -43508, 10, -4 }, { 19258, 10, -4 }, { 13045, 10, -4 }, { 32518, 10, -4 }, { 26548, 10, -4 }, { -72008, 10, -4 }, { -47147, 10, -4 }, { 16023, 10, -4 }, { 3492, 10, -4 }, { 42232, 10, -4 }, { 30094, 10, -4 }, { 25923, 10, -4 }, { 39053, 10, -4 }, { 7297, 10, -4 }, { 20627, 10, -4 }, { 33443, 10, -4 }, { -9049, 10, -4 }, { -31589, 10, -4 }, { -2879, 10, -3 }, { -28775, 10, -4 }, { -25607, 10, -4 }, { -49314, 10, -4 }, { -50566, 10, -4 }, { -7177, 10, -4 }, { 3753, 10, -4 }, { -12468, 10, -4 }, { -8746, 10, -4 }, { -6824, 10, -3 }, { -67945, 10, -4 }, { -45763, 10, -4 }, { -32646, 10, -4 }, { -71821, 10, -4 }, { -67887, 10, -4 }, { -8257, 10, -3 }, { -57252, 10, -4 }, { -4622, 10, -3 }, { -40327, 10, -4 }, { 5893, 10, -4 }, { -7126, 10, -4 }, { 52592, 10, -4 }, { 40524, 10, -4 }, { 47313, 10, -4 }, { -244, 10, -4 }, { 29131, 10, -4 }, { 4089, 10, -3 }, { 37923, 10, -4 } }, y { { 58098, 10, -4 }, { -45023, 10, -4 }, { -4495, 10, -4 }, { -2074, 10, -4 }, { 8453, 10, -4 }, { 2327, 10, -4 }, { 125, 10, -3 }, { 10099, 10, -4 }, { 9268, 10, -4 }, { 1493, 10, -4 }, { -6188, 10, -4 }, { -5359, 10, -4 }, { -9709, 10, -4 }, { -8507, 10, -4 }, { 14977, 10, -4 }, { -452, 10, -3 }, { 18046, 10, -4 }, { 6, 10, -4 }, { -24255, 10, -4 }, { -22135, 10, -4 }, { 25235, 10, -4 }, { -14431, 10, -4 }, { 31452, 10, -4 }, { -31847, 10, -4 }, { -27983, 10, -4 }, { 38559, 10, -4 }, { 41671, 10, -4 }, { -54408, 10, -4 }, { 12602, 10, -4 }, { 4127, 10, -4 }, { -9255, 10, -4 }, { 20536, 10, -4 }, { 8185, 10, -4 }, { 15995, 10, -4 }, { 13084, 10, -4 }, { -10654, 10, -4 }, { -4984, 10, -4 }, { -3328, 10, -4 }, { -16839, 10, -4 }, { -14, 10, -4 }, { -15799, 10, -4 }, { -3758, 10, -4 }, { -9801, 10, -4 }, { 10936, 10, -4 }, { -4096, 10, -4 }, { -2892, 10, -4 }, { -25428, 10, -4 }, { -30262, 10, -4 }, { -28545, 10, -4 }, { -25545, 10, -4 }, { 23517, 10, -4 }, { -11645, 10, -4 }, { 33995, 10, -4 }, { -34938, 10, -4 }, { 46358, 10, -4 }, { -64398, 10, -4 }, { -53149, 10, -4 }, { -5404, 10, -3 } }, z { { 4442, 10, -4 }, { -1075, 10, -4 }, { 3391, 10, -4 }, { -3382, 10, -4 }, { 3734, 10, -4 }, { -14883, 10, -4 }, { -12476, 10, -4 }, { -888, 10, -4 }, { 795, 10, -4 }, { -98, 10, -3 }, { -26806, 10, -4 }, { 5013, 10, -4 }, { 15284, 10, -4 }, { 139, 10, -4 }, { 261, 10, -4 }, { 2531, 10, -4 }, { 2647, 10, -4 }, { -723, 10, -3 }, { 17731, 10, -4 }, { -1063, 10, -4 }, { -818, 10, -4 }, { 3654, 10, -4 }, { 3894, 10, -4 }, { 101, 10, -4 }, { 2465, 10, -4 }, { 467, 10, -4 }, { 2827, 10, -4 }, { 225, 10, -4 }, { -17911, 10, -4 }, { -21639, 10, -4 }, { -10563, 10, -4 }, { -3426, 10, -4 }, { 8414, 10, -4 }, { 8891, 10, -4 }, { -8497, 10, -4 }, { 998, 10, -4 }, { -2899, 10, -3 }, { -35806, 10, -4 }, { -24982, 10, -4 }, { 13953, 10, -4 }, { 5966, 10, -4 }, { 24223, 10, -4 }, { 14046, 10, -4 }, { -7753, 10, -4 }, { -16515, 10, -4 }, { -6807, 10, -4 }, { 21763, 10, -4 }, { 8617, 10, -4 }, { 25163, 10, -4 }, { -3015, 10, -4 }, { -1593, 10, -4 }, { 5506, 10, -4 }, { 5747, 10, -4 }, { 3492, 10, -4 }, { -17, 10, -3 }, { -985, 10, -4 }, { -7708, 10, -4 }, { 10213, 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 "000000ED00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 100467, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40656, 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 { "10074138 170 16896497812167521866", "10411042 1 18195524784058250782", "11045977 3 18260266369774908345", "12107183 9 18054799386600481041", "12553582 1 18197199387759810158", "13140716 1 18196924681445920272", "13533116 47 18408326580070653951", "13583140 156 18409445891191612461", "13785724 45 18055925290168937159", "138480 1 18411413973871515916", "13911852 28 18194960747552034735", "13955234 65 18411982502749837945", "14790565 3 17616537697294264045", "14955137 171 18411420605437579940", "15042514 8 17475793152766162732", "15927050 60 17907863160803661724", "16992752 21 17979645533433026350", "17492 89 17905885873688154174", "18785283 64 18263359342917713880", "19319366 153 18056756752772140769", "21049683 271 18261401044321536532", "21344244 78 18129646535451877257", "22033318 11 17842864152380592417", "23559900 14 18407758149527771897", "23572383 38 17824546503421004835", "23845131 108 17906445889682559681", "25147074 1 17702650198815441909", "2747138 104 18122334689519614394", "3178227 256 18337677528825929656", "3421961 26 18410854334931204393", "4015057 19 18410563003996475549", "4403749 210 17543907262510378889", "5309563 4 18123469380084807446", "6442390 28 17905335378437784117", "6695519 79 17836666475527212745", "77188 2 18267021652740508060", "79837 15 17475217476824780232", "86090 222 17531260443655008835", "9777508 108 17332243611551141072" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 55728, 10, -2 }, { 119, 10, -1 }, { 691, 10, -2 }, { 128, 10, -2 }, { 2703, 10, -2 }, { 136, 10, -2 }, { 56, 10, -2 }, { -474, 10, -2 }, { -28, 10, -1 }, { -1324, 10, -2 }, { -136, 10, -2 }, { 148, 10, -2 }, { -43, 10, -2 }, { 143, 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 { 1172977, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3176, 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 { 3, 74, 24, 78, 16, 23, 77, 46, 53, 52, 42, 40, 73, 31, 60, 30, 50, 12, 10, 4, 51, 32, 7, 35, 70, 20, 76, 25, 72, 44, 68, 19, 38, 15, 71, 8, 1, 57, 9, 36, 13, 27, 6, 14, 26, 63, 34, 21, 62, 29, 75, 47, 64, 67, 41, 2, 17, 49, 45, 58, 48, 69, 55, 37, 56, 81, 39, 11, 18, 28, 61, 5, 43, 59, 66, 22, 33, 65, 54, 79, 80 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "10 0.1", "12 0.27", "13 0.27", "16 0.31", "17 0.31", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 0.18", "28 0.28", "3 -0.81", "36 0.4", "4 -0.87", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 0.37", "9 0.27" } }, { 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 { 9, 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 cation", "1 4 cation", "1 4 donor", "1 5 acceptor", "6 14 16 20 22 24 25 rings", "6 15 17 21 23 26 27 rings", "6 5 10 14 15 16 17 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }