PC-Compounds ::= { { id { id cid 9550413 }, 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, 60, 61, 62, 63, 64 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 29, 29, 30, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 35 }, aid2 { 11, 13, 31, 34, 35, 8, 9, 11, 11, 12, 13, 31, 32, 59, 10, 16, 14, 36, 37, 13, 17, 15, 38, 39, 18, 19, 22, 23, 20, 40, 21, 41, 24, 26, 29, 42, 21, 43, 44, 27, 45, 28, 46, 30, 47, 27, 28, 31, 50, 51, 52, 48, 49, 30, 53, 54, 33, 55, 56, 34, 57, 58, 60, 61, 62, 63, 64 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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, 60, 61, 62, 63, 64 }, conformers { { x { { 14843, 10, -4 }, { 21249, 10, -4 }, { -46916, 10, -4 }, { -66059, 10, -4 }, { 30837, 10, -4 }, { 17677, 10, -4 }, { -54027, 10, -4 }, { 37675, 10, -4 }, { 34492, 10, -4 }, { 34424, 10, -4 }, { 20712, 10, -4 }, { 7066, 10, -4 }, { 2394, 10, -3 }, { 2636, 10, -3 }, { -641, 10, -3 }, { 47766, 10, -4 }, { 41035, 10, -4 }, { 28308, 10, -4 }, { 16742, 10, -4 }, { 54359, 10, -4 }, { 50993, 10, -4 }, { -14242, 10, -4 }, { -11092, 10, -4 }, { 20638, 10, -4 }, { -31438, 10, -4 }, { 38544, 10, -4 }, { -26755, 10, -4 }, { -23605, 10, -4 }, { 9072, 10, -4 }, { 11021, 10, -4 }, { -44487, 10, -4 }, { -67491, 10, -4 }, { -68653, 10, -4 }, { -64488, 10, -4 }, { -62089, 10, -4 }, { 45264, 10, -4 }, { 32311, 10, -4 }, { 6931, 10, -4 }, { 9208, 10, -4 }, { 50769, 10, -4 }, { 38553, 10, -4 }, { 14638, 10, -4 }, { 62088, 10, -4 }, { 56093, 10, -4 }, { -10775, 10, -4 }, { -5171, 10, -4 }, { 22026, 10, -4 }, { -32387, 10, -4 }, { -27096, 10, -4 }, { 36453, 10, -4 }, { 48573, 10, -4 }, { 38634, 10, -4 }, { 1569, 10, -4 }, { 5046, 10, -4 }, { -70723, 10, -4 }, { -73956, 10, -4 }, { -78981, 10, -4 }, { -62498, 10, -4 }, { -51856, 10, -4 }, { -54006, 10, -4 }, { -70759, 10, -4 }, { -63557, 10, -4 }, { -51502, 10, -4 }, { -68213, 10, -4 } }, y { { -507, 10, -4 }, { 37054, 10, -4 }, { 20978, 10, -4 }, { -29841, 10, -4 }, { -1294, 10, -4 }, { 18312, 10, -4 }, { 9938, 10, -4 }, { 513, 10, -3 }, { -15027, 10, -4 }, { 18247, 10, -4 }, { 5085, 10, -4 }, { 25152, 10, -4 }, { 25465, 10, -4 }, { -25097, 10, -4 }, { 22946, 10, -4 }, { -135, 10, -3 }, { 24763, 10, -4 }, { -38782, 10, -4 }, { -20591, 10, -4 }, { 512, 10, -3 }, { 18176, 10, -4 }, { 12102, 10, -4 }, { 3174, 10, -3 }, { -47962, 10, -4 }, { 18844, 10, -4 }, { -43844, 10, -4 }, { 1005, 10, -3 }, { 29688, 10, -4 }, { -2977, 10, -3 }, { -43454, 10, -4 }, { 1671, 10, -3 }, { 7261, 10, -4 }, { -6053, 10, -4 }, { -17905, 10, -4 }, { -41284, 10, -4 }, { -16649, 10, -4 }, { -16433, 10, -4 }, { 21754, 10, -4 }, { 35906, 10, -4 }, { -11601, 10, -4 }, { 34974, 10, -4 }, { -10132, 10, -4 }, { -92, 10, -4 }, { 23216, 10, -4 }, { 5168, 10, -4 }, { 40288, 10, -4 }, { -58658, 10, -4 }, { 1317, 10, -4 }, { 3669, 10, -3 }, { -40243, 10, -4 }, { -40649, 10, -4 }, { -54791, 10, -4 }, { -2627, 10, -3 }, { -506, 10, -2 }, { 15388, 10, -4 }, { 7339, 10, -4 }, { -7483, 10, -4 }, { -5919, 10, -4 }, { 7131, 10, -4 }, { -16947, 10, -4 }, { -18409, 10, -4 }, { -5013, 10, -3 }, { -40631, 10, -4 }, { -42322, 10, -4 } }, z { { -24568, 10, -4 }, { 2064, 10, -4 }, { 16674, 10, -4 }, { 8325, 10, -4 }, { -7857, 10, -4 }, { -11322, 10, -4 }, { -2436, 10, -4 }, { 2882, 10, -4 }, { -11324, 10, -4 }, { 6367, 10, -4 }, { -15235, 10, -4 }, { -18669, 10, -4 }, { -1016, 10, -4 }, { -3715, 10, -4 }, { -12429, 10, -4 }, { 10227, 10, -4 }, { 16899, 10, -4 }, { -5581, 10, -4 }, { 5327, 10, -4 }, { 20715, 10, -4 }, { 24052, 10, -4 }, { -16383, 10, -4 }, { -2665, 10, -4 }, { 1595, 10, -4 }, { -811, 10, -4 }, { -15207, 10, -4 }, { -10574, 10, -4 }, { 3144, 10, -4 }, { 12504, 10, -4 }, { 10638, 10, -4 }, { 5247, 10, -4 }, { 2087, 10, -4 }, { 939, 10, -3 }, { 764, 10, -4 }, { 891, 10, -4 }, { -10377, 10, -4 }, { -21991, 10, -4 }, { -29101, 10, -4 }, { -19126, 10, -4 }, { 8328, 10, -4 }, { 19677, 10, -4 }, { 7245, 10, -4 }, { 26291, 10, -4 }, { 32206, 10, -4 }, { -23989, 10, -4 }, { 469, 10, -4 }, { 265, 10, -4 }, { -1373, 10, -3 }, { 10689, 10, -4 }, { -25331, 10, -4 }, { -12195, 10, -4 }, { -15644, 10, -4 }, { 19536, 10, -4 }, { 16224, 10, -4 }, { 868, 10, -3 }, { -6755, 10, -4 }, { 12797, 10, -4 }, { 18475, 10, -4 }, { -11938, 10, -4 }, { -229, 10, -3 }, { -8213, 10, -4 }, { 7146, 10, -4 }, { -1797, 10, -4 }, { -8119, 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 "0091BA4D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 976647, 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 { 45698, 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 17400920198707065815", "10864689 126 17973161734685269431", "10928967 22 17683537134460095779", "11443803 9 17750535021633624132", "11963148 33 18188204304318135058", "13692114 37 18194125350848868012", "14950920 106 17843688764146519793", "15347590 135 18130506461156428913", "17809404 112 17315896794149565461", "1979834 28 18335704935707925041", "20028762 73 18337389452030518283", "20775530 9 17682974188442672761", "21197605 99 18337390572922290531", "3737641 26 18051410665745639316", "3886686 26 17765440846788381521", "4408954 87 17914043459180475894", "5104073 3 17917439657931809409", "57816373 69 17984142548706116519", "58260988 521 18264193744137469178", "86090 222 18187932724723943842" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68186, 10, -2 }, { 1523, 10, -2 }, { 666, 10, -2 }, { 188, 10, -2 }, { 3013, 10, -2 }, { 797, 10, -2 }, { -5, 10, -2 }, { 544, 10, -2 }, { 725, 10, -2 }, { -164, 10, -2 }, { 16, 10, -2 }, { -208, 10, -2 }, { -59, 10, -2 }, { 261, 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 { 1470315, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3727, 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, 55, 137, 34, 149, 88, 206, 47, 58, 100, 171, 46, 10, 208, 37, 138, 118, 71, 219, 200, 80, 106, 39, 119, 89, 127, 201, 166, 136, 195, 205, 20, 169, 111, 63, 180, 117, 110, 40, 12, 196, 217, 122, 69, 17, 85, 66, 176, 203, 129, 204, 94, 65, 212, 128, 162, 38, 84, 182, 183, 73, 151, 121, 74, 98, 154, 192, 147, 107, 132, 116, 144, 29, 187, 51, 214, 32, 109, 209, 14, 49, 72, 191, 28, 158, 60, 172, 145, 123, 135, 3, 207, 159, 103, 61, 79, 30, 170, 148, 42, 163, 90, 143, 194, 7, 45, 126, 27, 188, 140, 157, 174, 50, 53, 198, 141, 199, 54, 81, 167, 77, 120, 177, 108, 31, 57, 184, 83, 146, 113, 202, 82, 44, 24, 97, 156, 59, 130, 216, 43, 179, 48, 16, 36, 197, 35, 101, 165, 190, 70, 92, 75, 125, 139, 153, 93, 87, 95, 186, 91, 11, 210, 175, 21, 96, 142, 181, 78, 211, 67, 152, 76, 215, 15, 189, 68, 218, 133, 131, 168, 99, 4, 102, 23, 114, 161, 150, 134, 22, 8, 178, 41, 52, 26, 19, 105, 13, 185, 115, 112, 64, 62, 193, 173, 86, 6, 9, 104, 124, 155, 2, 56, 18, 213, 164, 25, 33, 5, 160 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.57", "10 0.09", "11 0.69", "12 0.44", "13 0.54", "14 -0.14", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.09", "26 0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.54", "32 0.3", "34 0.28", "35 0.28", "4 -0.56", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "53 0.15", "54 0.15", "59 0.37", "6 -0.42", "7 -0.73", "8 0.12", "9 0.44" } }, { 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 { 1, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "6 14 18 19 24 29 30 rings", "6 15 22 23 25 27 28 rings", "6 5 6 8 10 11 13 rings", "6 8 10 16 17 20 21 rings" } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }