PC-Compounds ::= { { id { id cid 17582021 }, 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 { cl, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 13, 14, 14, 14, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 26, 15, 17, 9, 11, 13, 10, 11, 15, 12, 15, 37, 11, 16, 17, 24, 47, 10, 31, 32, 33, 34, 14, 17, 35, 16, 20, 18, 19, 36, 21, 38, 39, 40, 41, 42, 43, 22, 44, 23, 45, 23, 46, 48, 25, 49, 50, 26, 27, 28, 29, 51, 30, 52, 30, 53, 54 }, order { single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 6, top 14, bottom 17, below 35, parity clockwise, 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 { { 44937, 10, -4 }, { -11375, 10, -4 }, { 15439, 10, -4 }, { -44196, 10, -4 }, { -22832, 10, -4 }, { -267, 10, -4 }, { -39647, 10, -4 }, { 31418, 10, -4 }, { -39166, 10, -4 }, { -24407, 10, -4 }, { -34822, 10, -4 }, { 12521, 10, -4 }, { -55965, 10, -4 }, { 20997, 10, -4 }, { -11548, 10, -4 }, { -52946, 10, -4 }, { 19778, 10, -4 }, { 24977, 10, -4 }, { 14041, 10, -4 }, { -68605, 10, -4 }, { -63108, 10, -4 }, { -78543, 10, -4 }, { -7587, 10, -3 }, { 3989, 10, -3 }, { 53649, 10, -4 }, { 56771, 10, -4 }, { 63427, 10, -4 }, { 69673, 10, -4 }, { 76328, 10, -4 }, { 7945, 10, -3 }, { -44799, 10, -4 }, { -40253, 10, -4 }, { -1752, 10, -3 }, { -21988, 10, -4 }, { 10633, 10, -4 }, { 3029, 10, -3 }, { -783, 10, -4 }, { 16299, 10, -4 }, { 30595, 10, -4 }, { 31454, 10, -4 }, { 4971, 10, -4 }, { 207, 10, -2 }, { 11242, 10, -4 }, { -70675, 10, -4 }, { -61158, 10, -4 }, { -88553, 10, -4 }, { 33972, 10, -4 }, { -83821, 10, -4 }, { 35172, 10, -4 }, { 4052, 10, -3 }, { 61149, 10, -4 }, { 72268, 10, -4 }, { 8394, 10, -3 }, { 89495, 10, -4 } }, y { { -83, 10, -2 }, { -4782, 10, -4 }, { -7667, 10, -4 }, { 5498, 10, -4 }, { 6977, 10, -4 }, { 11167, 10, -4 }, { -8726, 10, -4 }, { -5727, 10, -4 }, { 15847, 10, -4 }, { 1698, 10, -3 }, { 593, 10, -4 }, { 9399, 10, -4 }, { -758, 10, -4 }, { 22295, 10, -4 }, { 378, 10, -3 }, { -9723, 10, -4 }, { -2127, 10, -4 }, { 26585, 10, -4 }, { 33903, 10, -4 }, { 288, 10, -4 }, { -18126, 10, -4 }, { -8179, 10, -4 }, { -17216, 10, -4 }, { -16609, 10, -4 }, { -11888, 10, -4 }, { -7951, 10, -4 }, { -11498, 10, -4 }, { -3626, 10, -4 }, { -7171, 10, -4 }, { -3236, 10, -4 }, { 25039, 10, -4 }, { 12458, 10, -4 }, { 14545, 10, -4 }, { 26929, 10, -4 }, { 6247, 10, -4 }, { 20305, 10, -4 }, { 1736, 10, -3 }, { 29235, 10, -4 }, { 18778, 10, -4 }, { 35417, 10, -4 }, { 37059, 10, -4 }, { 4257, 10, -3 }, { 31, 10, -1 }, { 7301, 10, -4 }, { -2519, 10, -3 }, { -7711, 10, -4 }, { -919, 10, -4 }, { -23657, 10, -4 }, { -22331, 10, -4 }, { -23558, 10, -4 }, { -14506, 10, -4 }, { -524, 10, -4 }, { -6859, 10, -4 }, { 135, 10, -4 } }, z { { 24408, 10, -4 }, { -15348, 10, -4 }, { 7537, 10, -4 }, { 7382, 10, -4 }, { 98, 10, -3 }, { -2966, 10, -4 }, { -8965, 10, -4 }, { -9184, 10, -4 }, { 16224, 10, -4 }, { 11868, 10, -4 }, { -1159, 10, -4 }, { -9455, 10, -4 }, { 5325, 10, -4 }, { -9747, 10, -4 }, { -6463, 10, -4 }, { -5041, 10, -4 }, { -2544, 10, -4 }, { 4409, 10, -4 }, { -16937, 10, -4 }, { 11123, 10, -4 }, { -991, 10, -3 }, { 6105, 10, -4 }, { -421, 10, -3 }, { -488, 10, -3 }, { -1165, 10, -4 }, { 11849, 10, -4 }, { -11104, 10, -4 }, { 1492, 10, -3 }, { -8031, 10, -4 }, { 498, 10, -3 }, { 14423, 10, -4 }, { 26557, 10, -4 }, { 20025, 10, -4 }, { 7987, 10, -4 }, { -19803, 10, -4 }, { -15232, 10, -4 }, { 5038, 10, -4 }, { 10527, 10, -4 }, { 9621, 10, -4 }, { 399, 10, -3 }, { -11676, 10, -4 }, { -17635, 10, -4 }, { -27117, 10, -4 }, { 19126, 10, -4 }, { -17916, 10, -4 }, { 10323, 10, -4 }, { -17757, 10, -4 }, { -788, 10, -3 }, { 3173, 10, -4 }, { -13348, 10, -4 }, { -21296, 10, -4 }, { 2501, 10, -3 }, { -15772, 10, -4 }, { 7369, 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 "010C47C500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 760025, 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 { 46083, 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 { "10 15 16056880234471663351", "106641 1 18201998841882554634", "11061554 47 15051189883773507435", "11135609 99 18338801238014829143", "12107698 1 18407760335175975997", "12166972 35 18410856581220842441", "12516196 113 18334013865818814020", "12522641 33 17604720022973093836", "12596602 18 17774723061072164818", "13533116 47 18339644541852715569", "13673619 4 17821444664262998621", "13685833 64 18113338613110707110", "14068700 675 18408886230592997257", "14251764 18 18272091612361666391", "14849402 71 18129942403265390920", "14933364 13 16988842765991031786", "15183329 4 12468633911380699124", "15849732 13 18131913754160991166", "20028762 73 18413389843226680238", "21049683 271 17531250578072782220", "21344244 78 18272929436180941352", "21792934 111 17846498132952470841", "23559900 14 15285366149644858013", "3004659 81 18409449211143192563", "3178227 256 18114188535636317171", "3383291 50 18341334487479006787", "397830 11 17275377724876323546", "4112364 45 16056307436654410488", "4149490 64 18189059870909826027", "4461854 278 17775011227429302775", "4516262 110 9871471984989139499", "5104073 3 17987810730170905027", "5219985 9 18113056026017548796", "57527295 17 17023170592973769857", "5969126 39 17531242833893105357", "59755656 215 10953736690920862384", "9953998 17 17132398315913137579", "9962374 69 18337106886570217863" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58261, 10, -2 }, { 242, 10, -1 }, { 231, 10, -2 }, { 162, 10, -2 }, { 373, 10, -2 }, { 207, 10, -2 }, { -51, 10, -2 }, { -1489, 10, -2 }, { -381, 10, -2 }, { -43, 10, -2 }, { 71, 10, -2 }, { -112, 10, -2 }, { 15, 10, -2 }, { -172, 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 { 1249655, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 324, 10, 0 } } } } }, 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 { 2, 162, 18, 147, 111, 42, 195, 141, 112, 194, 46, 65, 63, 27, 145, 127, 85, 77, 68, 72, 186, 185, 90, 192, 172, 196, 151, 209, 38, 93, 201, 91, 103, 9, 159, 53, 154, 100, 102, 212, 129, 97, 50, 161, 99, 110, 166, 126, 88, 148, 157, 23, 208, 191, 213, 146, 75, 177, 89, 59, 3, 189, 48, 117, 87, 207, 204, 80, 56, 202, 124, 210, 49, 11, 178, 180, 44, 156, 54, 104, 138, 73, 119, 1, 84, 205, 121, 62, 160, 79, 33, 29, 108, 95, 197, 86, 188, 94, 57, 8, 139, 78, 164, 198, 123, 179, 20, 51, 134, 183, 114, 70, 5, 101, 211, 206, 15, 34, 165, 150, 4, 7, 25, 14, 142, 67, 152, 155, 174, 133, 140, 184, 153, 107, 175, 136, 135, 105, 45, 39, 170, 66, 60, 171, 22, 58, 131, 122, 182, 40, 109, 132, 76, 190, 98, 52, 106, 158, 173, 32, 10, 30, 96, 128, 187, 36, 200, 16, 167, 37, 6, 83, 163, 26, 130, 43, 55, 71, 118, 137, 17, 69, 149, 35, 193, 203, 181, 169, 13, 120, 144, 61, 64, 113, 19, 168, 28, 82, 199, 74, 92, 21, 47, 115, 143, 24, 31, 41, 116, 12, 176, 81, 125 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.18", "10 0.3", "11 0.25", "12 0.36", "13 -0.15", "15 0.69", "16 0.23", "17 0.57", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.44", "25 -0.14", "26 0.18", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "37 0.37", "4 0.05", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "48 0.15", "5 -0.42", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.73", "7 -0.57", "8 -0.73", "9 0.26" } }, { 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 { 86, 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 6 donor", "1 8 donor", "3 14 18 19 hydrophobe", "5 4 5 9 10 11 rings", "5 4 7 11 13 16 rings", "6 13 16 20 21 22 23 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }