PC-Compounds ::= { { id { id cid 2936641 }, 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 }, element { s, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 12, 17, 19, 8, 13, 18, 20, 18, 17, 19, 41, 19, 21, 44, 9, 10, 29, 11, 30, 31, 15, 16, 32, 12, 14, 13, 33, 34, 17, 18, 35, 36, 37, 38, 39, 40, 23, 42, 43, 22, 45, 46, 24, 25, 47, 48, 49, 26, 50, 27, 51, 28, 52, 28, 53, 54 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, 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 } }, stereo { tetrahedral { center 8, above 3, top 9, bottom 10, 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 }, conformers { { x { { -3961, 10, -4 }, { -28547, 10, -4 }, { 2486, 10, -3 }, { 14635, 10, -4 }, { 33552, 10, -4 }, { -6756, 10, -4 }, { -27124, 10, -4 }, { 36238, 10, -4 }, { 33478, 10, -4 }, { 4835, 10, -3 }, { 20002, 10, -4 }, { 1073, 10, -3 }, { 13289, 10, -4 }, { 14832, 10, -4 }, { 50819, 10, -4 }, { 60772, 10, -4 }, { 188, 10, -3 }, { 21932, 10, -4 }, { -2069, 10, -3 }, { 21098, 10, -4 }, { -41429, 10, -4 }, { -44968, 10, -4 }, { 11557, 10, -4 }, { -45459, 10, -4 }, { -47762, 10, -4 }, { -48745, 10, -4 }, { -51047, 10, -4 }, { -51538, 10, -4 }, { 37854, 10, -4 }, { 33583, 10, -4 }, { 41179, 10, -4 }, { 46451, 10, -4 }, { 4882, 10, -4 }, { 15146, 10, -4 }, { 59621, 10, -4 }, { 42332, 10, -4 }, { 52542, 10, -4 }, { 69685, 10, -4 }, { 60013, 10, -4 }, { 6248, 10, -3 }, { -2303, 10, -4 }, { 23891, 10, -4 }, { 301, 10, -2 }, { -21324, 10, -4 }, { -4654, 10, -3 }, { -44795, 10, -4 }, { 2421, 10, -4 }, { 8517, 10, -4 }, { 1618, 10, -3 }, { -43281, 10, -4 }, { -47388, 10, -4 }, { -49121, 10, -4 }, { -53214, 10, -4 }, { -54091, 10, -4 } }, y { { 4142, 10, -4 }, { -36838, 10, -4 }, { 29792, 10, -4 }, { -34055, 10, -4 }, { -22159, 10, -4 }, { -21799, 10, -4 }, { -10487, 10, -4 }, { 21297, 10, -4 }, { 7238, 10, -4 }, { 27626, 10, -4 }, { 2548, 10, -4 }, { 11535, 10, -4 }, { 26122, 10, -4 }, { -1072, 10, -3 }, { 41698, 10, -4 }, { 18921, 10, -4 }, { -11281, 10, -4 }, { -22389, 10, -4 }, { -22276, 10, -4 }, { -46048, 10, -4 }, { -867, 10, -3 }, { 5629, 10, -4 }, { -57684, 10, -4 }, { 10153, 10, -4 }, { 14393, 10, -4 }, { 23437, 10, -4 }, { 27678, 10, -4 }, { 32199, 10, -4 }, { 2074, 10, -3 }, { 7455, 10, -4 }, { 273, 10, -4 }, { 28679, 10, -4 }, { 32131, 10, -4 }, { 28593, 10, -4 }, { 4619, 10, -3 }, { 48323, 10, -4 }, { 41524, 10, -4 }, { 24044, 10, -4 }, { 9484, 10, -4 }, { 16657, 10, -4 }, { -30928, 10, -4 }, { -45003, 10, -4 }, { -47748, 10, -4 }, { -2501, 10, -4 }, { -12066, 10, -4 }, { -15174, 10, -4 }, { -56024, 10, -4 }, { -58716, 10, -4 }, { -67035, 10, -4 }, { 3428, 10, -4 }, { 10994, 10, -4 }, { 26961, 10, -4 }, { 34504, 10, -4 }, { 42544, 10, -4 } }, z { { -10429, 10, -4 }, { -9269, 10, -4 }, { -119, 10, -4 }, { 2774, 10, -4 }, { 7898, 10, -4 }, { -7196, 10, -4 }, { -2879, 10, -4 }, { -2574, 10, -4 }, { 3123, 10, -4 }, { 4121, 10, -4 }, { -1291, 10, -4 }, { -6144, 10, -4 }, { -7886, 10, -4 }, { -1025, 10, -4 }, { -1323, 10, -4 }, { 2202, 10, -4 }, { -5731, 10, -4 }, { 3577, 10, -4 }, { -6011, 10, -4 }, { 7189, 10, -4 }, { -1166, 10, -4 }, { 1737, 10, -4 }, { 5539, 10, -4 }, { 14925, 10, -4 }, { -875, 10, -3 }, { 17623, 10, -4 }, { -6051, 10, -4 }, { 7137, 10, -4 }, { -13435, 10, -4 }, { 14091, 10, -4 }, { -328, 10, -4 }, { 14885, 10, -4 }, { -429, 10, -3 }, { -18395, 10, -4 }, { 3405, 10, -4 }, { 661, 10, -4 }, { -1214, 10, -3 }, { 5993, 10, -4 }, { 7688, 10, -4 }, { -8378, 10, -4 }, { -7679, 10, -4 }, { 1773, 10, -3 }, { 1181, 10, -4 }, { -578, 10, -4 }, { -10252, 10, -4 }, { 6997, 10, -4 }, { 11343, 10, -4 }, { -493, 10, -3 }, { 8819, 10, -4 }, { 23179, 10, -4 }, { -19066, 10, -4 }, { 2789, 10, -3 }, { -14215, 10, -4 }, { 9238, 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 "002CCF4100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 746566, 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 { 4577, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12107183 9 18338507556882948842", "12166972 35 18054500306541741531", "12390115 104 18266746968328892124", "12422481 6 18115007637861382016", "12788726 201 17980186801826956627", "13140716 1 18409161113142853926", "13757389 114 17902807580374328140", "14466204 15 18339077215322676288", "14790565 3 18264208183264253820", "15081414 286 18051412864183696199", "15420108 30 18411409640101704286", "15475509 8 17699585644828604078", "15664445 248 18127138481147838814", "20642791 268 18198047106418538258", "20642791 35 18339646629612984118", "20739085 24 18186802474394986284", "21033648 144 18261949662169447309", "21033650 10 17910139106607227820", "21796203 349 17475834989736586811", "235170 7 12750655298616421465", "283562 15 18123182674360000983", "4058900 60 18334576875838551930", "469060 322 17904782312042894723", "5104073 3 18334019354876858553", "563151 97 18337099189550915279", "57724786 102 18199760137434893033", "581034 39 18188496898706348908", "636775 72 17766557233659856944", "7808743 9 18270964651983185785", "79837 15 18047473610490020178", "9981440 41 18263928898541172259" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55636, 10, -2 }, { 125, 10, -1 }, { 709, 10, -2 }, { 11, 10, -1 }, { 32, 10, -1 }, { 818, 10, -2 }, { 2, 10, -1 }, { -1633, 10, -2 }, { 252, 10, -2 }, { -388, 10, -2 }, { 115, 10, -2 }, { 113, 10, -2 }, { -19, 10, -2 }, { -215, 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 { 1147216, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3219, 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 { 1, 83, 16, 36, 53, 85, 32, 70, 13, 67, 58, 26, 50, 81, 52, 84, 25, 42, 23, 77, 76, 31, 78, 68, 60, 79, 15, 12, 33, 38, 9, 71, 72, 55, 46, 82, 69, 61, 75, 59, 18, 37, 48, 80, 2, 57, 56, 74, 40, 39, 19, 54, 43, 47, 30, 35, 63, 73, 14, 17, 44, 45, 8, 5, 64, 29, 66, 49, 28, 41, 7, 22, 6, 4, 65, 27, 34, 20, 21, 10, 11, 62, 51, 24, 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 { "31", "1 -0.08", "11 -0.18", "12 -0.14", "13 0.46", "14 -0.09", "17 0.1", "18 0.81", "19 0.5", "2 -0.38", "20 0.28", "21 0.44", "22 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.56", "4 -0.43", "41 0.37", "44 0.37", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.49", "7 -0.73", "8 0.28", "9 0.18" } }, { 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 { 98, 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 5 acceptor", "1 6 donor", "1 7 donor", "3 10 15 16 hydrophobe", "5 1 11 12 14 17 rings", "6 22 24 25 26 27 28 rings", "6 3 8 9 11 12 13 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 7 } } }