PC-Compounds ::= { { id { id cid 43812272 }, 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 { o, o, o, n, n, n, n, n, n, 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, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 22, 27, 24, 28, 25, 29, 10, 11, 12, 13, 14, 17, 8, 16, 21, 9, 16, 9, 13, 30, 31, 14, 32, 33, 15, 16, 34, 35, 36, 37, 38, 18, 19, 20, 39, 40, 22, 41, 23, 42, 26, 43, 25, 44, 45, 24, 24, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 15, bottom 16, below 34, 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, 59 }, conformers { { x { { -29329, 10, -4 }, { -33349, 10, -4 }, { -31412, 10, -4 }, { 14928, 10, -4 }, { 42937, 10, -4 }, { -7476, 10, -4 }, { -5585, 10, -4 }, { -11405, 10, -4 }, { -10231, 10, -4 }, { 23442, 10, -4 }, { 19812, 10, -4 }, { 1005, 10, -4 }, { 38045, 10, -4 }, { 3442, 10, -3 }, { -8222, 10, -4 }, { -395, 10, -3 }, { 56856, 10, -4 }, { -14664, 10, -4 }, { -10231, 10, -4 }, { 63492, 10, -4 }, { -74, 10, -2 }, { -23114, 10, -4 }, { -18683, 10, -4 }, { -25124, 10, -4 }, { -19284, 10, -4 }, { 68879, 10, -4 }, { -26735, 10, -4 }, { -34862, 10, -4 }, { -42757, 10, -4 }, { 20543, 10, -4 }, { 22825, 10, -4 }, { 18928, 10, -4 }, { 14121, 10, -4 }, { 753, 10, -4 }, { 44054, 10, -4 }, { 38981, 10, -4 }, { 35072, 10, -4 }, { 37632, 10, -4 }, { 57717, 10, -4 }, { 62579, 10, -4 }, { -12694, 10, -4 }, { -5199, 10, -4 }, { 64, 10, -1 }, { 2088, 10, -4 }, { -7718, 10, -4 }, { -19743, 10, -4 }, { -19033, 10, -4 }, { -1889, 10, -3 }, { 73586, 10, -4 }, { 6868, 10, -3 }, { -32509, 10, -4 }, { -16192, 10, -4 }, { -30273, 10, -4 }, { -41739, 10, -4 }, { -39481, 10, -4 }, { -25396, 10, -4 }, { -51752, 10, -4 }, { -4278, 10, -3 }, { -42898, 10, -4 } }, y { { -27896, 10, -4 }, { -38839, 10, -4 }, { 31899, 10, -4 }, { 2744, 10, -4 }, { 199, 10, -4 }, { 29711, 10, -4 }, { 19168, 10, -4 }, { 38475, 10, -4 }, { 31971, 10, -4 }, { 14568, 10, -4 }, { -8381, 10, -4 }, { 584, 10, -3 }, { 11327, 10, -4 }, { -11624, 10, -4 }, { -6136, 10, -4 }, { 17984, 10, -4 }, { -2901, 10, -4 }, { -11625, 10, -4 }, { -11634, 10, -4 }, { -10534, 10, -4 }, { 33279, 10, -4 }, { -22612, 10, -4 }, { -22618, 10, -4 }, { -28108, 10, -4 }, { 27421, 10, -4 }, { -2269, 10, -3 }, { -21683, 10, -4 }, { -43853, 10, -4 }, { 26547, 10, -4 }, { 2272, 10, -3 }, { 18361, 10, -4 }, { -606, 10, -3 }, { -17558, 10, -4 }, { 8427, 10, -4 }, { 203, 10, -2 }, { 8985, 10, -4 }, { -1543, 10, -3 }, { -19711, 10, -4 }, { -8078, 10, -4 }, { 6417, 10, -4 }, { -7033, 10, -4 }, { -761, 10, -3 }, { -5807, 10, -4 }, { 30068, 10, -4 }, { 44229, 10, -4 }, { -26381, 10, -4 }, { 16492, 10, -4 }, { 30741, 10, -4 }, { -27683, 10, -4 }, { -27844, 10, -4 }, { -2714, 10, -3 }, { -22559, 10, -4 }, { -11316, 10, -4 }, { -52357, 10, -4 }, { -36442, 10, -4 }, { -47666, 10, -4 }, { 30345, 10, -4 }, { 15621, 10, -4 }, { 29713, 10, -4 } }, z { { -17734, 10, -4 }, { 7498, 10, -4 }, { -12767, 10, -4 }, { 4161, 10, -4 }, { -2536, 10, -4 }, { 2808, 10, -4 }, { 21663, 10, -4 }, { 12156, 10, -4 }, { 23669, 10, -4 }, { 2365, 10, -4 }, { -4078, 10, -4 }, { 976, 10, -4 }, { 5696, 10, -4 }, { -76, 10, -3 }, { 2693, 10, -4 }, { 8689, 10, -4 }, { 67, 10, -3 }, { -8395, 10, -4 }, { 15355, 10, -4 }, { -10377, 10, -4 }, { -1114, 10, -3 }, { -6822, 10, -4 }, { 16928, 10, -4 }, { 5839, 10, -4 }, { -18689, 10, -4 }, { -8882, 10, -4 }, { -30309, 10, -4 }, { 20765, 10, -4 }, { -19442, 10, -4 }, { 9083, 10, -4 }, { -7926, 10, -4 }, { -14781, 10, -4 }, { -2229, 10, -4 }, { -9685, 10, -4 }, { 3773, 10, -4 }, { 16389, 10, -4 }, { 9526, 10, -4 }, { -743, 10, -3 }, { 10315, 10, -4 }, { 1698, 10, -4 }, { -18016, 10, -4 }, { 24103, 10, -4 }, { -20155, 10, -4 }, { -15534, 10, -4 }, { -11662, 10, -4 }, { 27044, 10, -4 }, { -18553, 10, -4 }, { -29129, 10, -4 }, { -17279, 10, -4 }, { 657, 10, -4 }, { -37845, 10, -4 }, { -33148, 10, -4 }, { -30502, 10, -4 }, { 20231, 10, -4 }, { 27379, 10, -4 }, { 24742, 10, -4 }, { -14526, 10, -4 }, { -18801, 10, -4 }, { -29916, 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 "029C85B000000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 810279, 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 { 50754, 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 { "10254770 206 17036969227817405738", "11045515 52 18192153908755724946", "11578080 2 17201051924439856009", "11809386 21 18335421228245415610", "11991303 11 18114751412522163767", "12160290 23 18268977713858931882", "12342043 65 17537163923248079795", "12643181 29 17910688562591511382", "12788726 201 18270106912301021451", "13540713 4 18341604950301248472", "13690498 29 18270984392248789358", "14114211 68 17463933966778884423", "14251757 5 18408600340336567846", "14856354 85 16230035651373642176", "15806764 133 17391053108924890519", "17980427 23 15122120636061529323", "1813 80 17912949432273026574", "19301676 85 17548706175699983550", "21049683 271 17686634840877822692", "23419403 2 16985998432130468537", "2818148 4 17681568244600848189", "3380486 145 17844236535273813108", "394222 165 17468179060487296241", "437795 70 18197473264997215207", "4409770 3 18335426720980436409", "44802255 64 17679033599378359478", "497634 4 14636310103774145496", "59025328 239 17410743149742369519", "59755656 520 18124602985405383968", "621550 5 17606403417359402999", "70251023 43 17768230664132990087" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54931, 10, -2 }, { 1018, 10, -2 }, { 577, 10, -2 }, { 227, 10, -2 }, { 2375, 10, -2 }, { 37, 10, -2 }, { -41, 10, -2 }, { -719, 10, -2 }, { -45, 10, -1 }, { -898, 10, -2 }, { 103, 10, -2 }, { -289, 10, -2 }, { -1, 10, -1 }, { 256, 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 { 1135833, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3154, 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 { 9, 58, 49, 53, 57, 17, 50, 45, 24, 35, 37, 40, 48, 52, 31, 59, 54, 25, 44, 43, 51, 29, 36, 46, 55, 41, 38, 20, 30, 42, 18, 7, 56, 16, 34, 26, 13, 8, 21, 23, 39, 2, 27, 12, 32, 33, 22, 28, 14, 19, 15, 10, 4, 1, 6, 47, 5, 11, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.36", "10 0.27", "11 0.27", "12 0.59", "13 0.27", "14 0.27", "15 -0.14", "16 0.01", "17 0.41", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.29", "21 0.26", "22 0.08", "23 -0.15", "24 0.08", "25 0.28", "26 -0.3", "27 0.28", "28 0.28", "29 0.28", "3 -0.56", "4 -0.81", "41 0.15", "42 0.15", "43 0.15", "46 0.15", "49 0.15", "5 -0.81", "50 0.15", "6 0.31", "7 -0.34", "8 -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 { 112, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 26 hydrophobe", "1 3 acceptor", "1 4 cation", "1 5 cation", "3 6 7 16 cation", "5 6 7 8 9 16 rings", "6 15 18 19 22 23 24 rings", "6 4 5 10 11 13 14 rings" } } }, count { heavy-atom 29, 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 1 } } }