PC-Compounds ::= { { id { id cid 18461856 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 14, 18, 15, 19, 16, 20, 17, 21, 14, 15, 8, 9, 13, 14, 10, 15, 22, 11, 23, 24, 12, 25, 26, 12, 27, 28, 29, 30, 31, 32, 33, 18, 20, 34, 19, 21, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 13, below 14, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 15, below 22, parity any, type tetrahedral }, tetrahedral { center 16, above 3, top 18, bottom 20, below 34, parity any, type tetrahedral }, tetrahedral { center 17, above 4, top 19, bottom 21, below 35, 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 }, conformers { { x { { -20151, 10, -4 }, { 22377, 10, -4 }, { -40151, 10, -4 }, { 53178, 10, -4 }, { -30822, 10, -4 }, { 21813, 10, -4 }, { -668, 10, -3 }, { 1472, 10, -4 }, { -7447, 10, -4 }, { -2597, 10, -4 }, { -11771, 10, -4 }, { -3014, 10, -4 }, { -1126, 10, -4 }, { -20702, 10, -4 }, { 16304, 10, -4 }, { -3066, 10, -3 }, { 41825, 10, -4 }, { -32796, 10, -4 }, { 36592, 10, -4 }, { -26615, 10, -4 }, { 40972, 10, -4 }, { -258, 10, -4 }, { 233, 10, -3 }, { -14378, 10, -4 }, { -12525, 10, -4 }, { 4285, 10, -4 }, { -11159, 10, -4 }, { -22245, 10, -4 }, { -694, 10, -3 }, { 7083, 10, -4 }, { -803, 10, -3 }, { 556, 10, -4 }, { 8431, 10, -4 }, { -27602, 10, -4 }, { 41703, 10, -4 }, { -38022, 10, -4 }, { -38846, 10, -4 }, { 41117, 10, -4 }, { 39027, 10, -4 }, { -24466, 10, -4 }, { -20875, 10, -4 }, { 40414, 10, -4 }, { 35745, 10, -4 } }, y { { -6913, 10, -4 }, { -2542, 10, -4 }, { -34649, 10, -4 }, { -1957, 10, -3 }, { 13497, 10, -4 }, { 20215, 10, -4 }, { 12134, 10, -4 }, { 8043, 10, -4 }, { 27433, 10, -4 }, { 15823, 10, -4 }, { 34667, 10, -4 }, { 30926, 10, -4 }, { 5725, 10, -4 }, { 6624, 10, -4 }, { 9582, 10, -4 }, { -28122, 10, -4 }, { -16364, 10, -4 }, { -1346, 10, -3 }, { -2532, 10, -4 }, { -34005, 10, -4 }, { -26511, 10, -4 }, { -2564, 10, -4 }, { 31342, 10, -4 }, { 30089, 10, -4 }, { 12454, 10, -4 }, { 13602, 10, -4 }, { 45491, 10, -4 }, { 3257, 10, -3 }, { 35755, 10, -4 }, { 34921, 10, -4 }, { 7053, 10, -4 }, { -5044, 10, -4 }, { 10219, 10, -4 }, { -33119, 10, -4 }, { -19789, 10, -4 }, { -9306, 10, -4 }, { -11645, 10, -4 }, { 4053, 10, -4 }, { 1287, 10, -4 }, { -27326, 10, -4 }, { -43178, 10, -4 }, { -3697, 10, -3 }, { -23888, 10, -4 } }, z { { -4907, 10, -4 }, { 4129, 10, -4 }, { 6625, 10, -4 }, { -3851, 10, -4 }, { -6711, 10, -4 }, { 194, 10, -4 }, { -7806, 10, -4 }, { 4699, 10, -4 }, { -953, 10, -3 }, { 17295, 10, -4 }, { 3219, 10, -4 }, { 15101, 10, -4 }, { -20644, 10, -4 }, { -6444, 10, -4 }, { 2705, 10, -4 }, { -1906, 10, -4 }, { 4291, 10, -4 }, { -349, 10, -3 }, { 2469, 10, -4 }, { 11299, 10, -4 }, { -6738, 10, -4 }, { 6983, 10, -4 }, { -12612, 10, -4 }, { -17621, 10, -4 }, { 20541, 10, -4 }, { 25547, 10, -4 }, { 1569, 10, -4 }, { 5614, 10, -4 }, { 24129, 10, -4 }, { 13685, 10, -4 }, { -29063, 10, -4 }, { -19474, 10, -4 }, { -23563, 10, -4 }, { -10992, 10, -4 }, { 14545, 10, -4 }, { 5213, 10, -4 }, { -12446, 10, -4 }, { 9972, 10, -4 }, { -7521, 10, -4 }, { 1954, 10, -3 }, { 11251, 10, -4 }, { -4014, 10, -4 }, { -15844, 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 "0119B4A000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 395886, 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 { 25374, 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 { "10291535 26 8933845822189516650", "107951 10 17766278669793902596", "114674 6 17828474001008496283", "12506688 2 18339922743863535850", "12969540 37 17904755935815350822", "13135754 10 17415871044573112266", "13140716 1 18341897398064370643", "13533116 47 17906738356235565531", "13631057 29 18410011031747666010", "14251731 5 18337110171592627027", "14251740 79 18196083335616793527", "14251757 5 18337110047196707490", "14363568 33 17760669335400708250", "14863182 85 16964075467516197063", "14866123 147 18268148643922556435", "15422964 175 18268416005235786096", "16945 1 18117817950621491933", "17859628 70 17688596382644164899", "17859628 97 17257370743781078178", "20600515 1 18411990126459440757", "20775530 9 18336546130754591802", "21665056 4 17978507529505541396", "221490 88 18411135862064824354", "23466295 7 18337122154725436826", "23559900 14 18341316822209180176", "238078 22 18408888421363285262", "3421961 26 18050286169976695491", "3737641 26 18193289708583394210", "394222 165 15542914292830632329", "4921388 177 18196093231791129798", "57003041 14 18336540620595711917", "7097593 13 17912927480795552783", "7987 15 17245843915084853475", "9709674 26 17914611658068866126" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39695, 10, -2 }, { 748, 10, -2 }, { 486, 10, -2 }, { 137, 10, -2 }, { 879, 10, -2 }, { 154, 10, -2 }, { 5, 10, -2 }, { 1002, 10, -2 }, { 28, 10, -2 }, { -366, 10, -2 }, { -135, 10, -2 }, { -38, 10, -2 }, { -52, 10, -2 }, { 118, 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 { 813642, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 227, 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 { 1, 124, 196, 56, 42, 47, 80, 171, 103, 160, 141, 109, 175, 4, 172, 162, 39, 187, 84, 46, 133, 27, 115, 18, 6, 70, 157, 143, 83, 17, 72, 19, 207, 71, 5, 52, 144, 190, 14, 40, 65, 102, 129, 173, 25, 105, 201, 212, 22, 104, 193, 156, 69, 77, 113, 100, 174, 119, 117, 30, 3, 151, 110, 55, 214, 41, 158, 9, 36, 146, 73, 10, 140, 142, 13, 205, 75, 167, 34, 86, 165, 44, 95, 118, 199, 170, 15, 68, 203, 164, 116, 159, 57, 92, 85, 43, 45, 114, 32, 63, 128, 177, 131, 35, 51, 163, 182, 82, 94, 96, 54, 197, 20, 147, 132, 213, 29, 179, 180, 130, 121, 111, 120, 148, 211, 88, 183, 126, 135, 64, 79, 67, 21, 62, 185, 206, 215, 93, 186, 11, 2, 189, 188, 97, 204, 145, 101, 7, 33, 198, 59, 200, 23, 112, 60, 66, 155, 149, 90, 181, 106, 61, 139, 154, 153, 194, 58, 195, 134, 123, 191, 12, 122, 209, 24, 99, 38, 125, 8, 127, 76, 37, 74, 210, 16, 166, 161, 176, 48, 78, 152, 91, 107, 89, 169, 137, 26, 202, 49, 98, 108, 178, 168, 208, 81, 87, 138, 184, 31, 50, 136, 192, 28, 150, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.43", "14 0.66", "15 0.66", "16 -0.05", "17 -0.05", "18 0.38", "19 0.38", "2 -0.43", "20 -0.05", "21 -0.05", "3 -0.3", "34 0.1", "35 0.1", "4 -0.3", "40 0.1", "41 0.1", "42 0.1", "43 0.1", "5 -0.57", "6 -0.57", "7 0.06", "8 0.06" } }, { 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 { 104, 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 { "5", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 21, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }