PC-Compounds ::= { { id { id cid 49795607 }, 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 }, element { cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 17, 5, 32, 7, 8, 24, 7, 16, 6, 7, 23, 10, 11, 15, 16, 12, 13, 14, 12, 25, 13, 26, 27, 28, 19, 29, 30, 17, 18, 31, 20, 21, 33, 34, 35, 36, 22, 37, 22, 38, 39 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 7, below 23, 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 }, conformers { { x { { 32618, 10, -4 }, { -18738, 10, -4 }, { 7806, 10, -4 }, { 6311, 10, -4 }, { -12936, 10, -4 }, { -23183, 10, -4 }, { 281, 10, -4 }, { 19369, 10, -4 }, { -41869, 10, -4 }, { -26409, 10, -4 }, { -29302, 10, -4 }, { -35754, 10, -4 }, { -38644, 10, -4 }, { -5185, 10, -3 }, { 29855, 10, -4 }, { 18216, 10, -4 }, { 36472, 10, -4 }, { 33294, 10, -4 }, { -45384, 10, -4 }, { 46527, 10, -4 }, { 43353, 10, -4 }, { 49968, 10, -4 }, { -11427, 10, -4 }, { 5264, 10, -4 }, { -2177, 10, -3 }, { -26889, 10, -4 }, { -38176, 10, -4 }, { -43325, 10, -4 }, { -59414, 10, -4 }, { -57325, 10, -4 }, { 25323, 10, -4 }, { -28241, 10, -4 }, { 28244, 10, -4 }, { -402, 10, -2 }, { -53009, 10, -4 }, { -38083, 10, -4 }, { 51784, 10, -4 }, { 46029, 10, -4 }, { 57795, 10, -4 } }, y { { -5387, 10, -4 }, { -33059, 10, -4 }, { -7314, 10, -4 }, { -24658, 10, -4 }, { -20785, 10, -4 }, { -9529, 10, -4 }, { -17906, 10, -4 }, { -7312, 10, -4 }, { 10962, 10, -4 }, { -4872, 10, -4 }, { -394, 10, -3 }, { 5371, 10, -4 }, { 6306, 10, -4 }, { 21922, 10, -4 }, { 2503, 10, -4 }, { -18106, 10, -4 }, { 4159, 10, -4 }, { 10439, 10, -4 }, { 3575, 10, -3 }, { 13749, 10, -4 }, { 20026, 10, -4 }, { 21683, 10, -4 }, { -22557, 10, -4 }, { -697, 10, -4 }, { -9158, 10, -4 }, { -7463, 10, -4 }, { 8915, 10, -4 }, { 10591, 10, -4 }, { 21307, 10, -4 }, { 20627, 10, -4 }, { -2154, 10, -3 }, { -33, 10, -1 }, { 9333, 10, -4 }, { 37535, 10, -4 }, { 43506, 10, -4 }, { 36846, 10, -4 }, { 15173, 10, -4 }, { 26209, 10, -4 }, { 29152, 10, -4 } }, z { { 23554, 10, -4 }, { -323, 10, -4 }, { 3053, 10, -4 }, { -10735, 10, -4 }, { 4663, 10, -4 }, { 299, 10, -3 }, { -1204, 10, -4 }, { -4227, 10, -4 }, { -62, 10, -4 }, { -9758, 10, -4 }, { 14211, 10, -4 }, { -11283, 10, -4 }, { 12686, 10, -4 }, { -1694, 10, -4 }, { -2514, 10, -4 }, { -12667, 10, -4 }, { 9654, 10, -4 }, { -1346, 10, -3 }, { -1457, 10, -4 }, { 10878, 10, -4 }, { -12236, 10, -4 }, { -68, 10, -4 }, { 15391, 10, -4 }, { 10273, 10, -4 }, { -18601, 10, -4 }, { 24203, 10, -4 }, { -21268, 10, -4 }, { 21509, 10, -4 }, { 623, 10, -3 }, { -11114, 10, -4 }, { -2005, 10, -3 }, { 1738, 10, -4 }, { -23029, 10, -4 }, { 8024, 10, -4 }, { -268, 10, -3 }, { -9547, 10, -4 }, { 20286, 10, -4 }, { -20755, 10, -4 }, { 883, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D21700000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 495306, 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 { 40596, 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 { "10498660 4 18060422442918475568", "105312 117 18342459287382442118", "10928967 22 9511452342808373661", "11370993 144 16009569318554063782", "11543360 7 14261353578511381826", "11552529 35 16445608331529077954", "12107183 9 18189320296041062994", "12363563 72 8070034354386194950", "12403259 415 18339939150712758359", "12633257 1 15430049763593906977", "12788726 201 17975683201867517443", "12892183 10 16805322218798607722", "13583140 156 17095516348571538523", "13965767 371 18040432166279272302", "14251764 30 11314302790086799568", "14251764 38 18122626054966873329", "14251764 75 18056488257735485001", "14294032 229 18272096058433714727", "14341114 328 17095530642333800876", "14347424 109 11386380214426018047", "14468879 13 18335711507456060297", "14848178 5 10087652455179168724", "14848178 96 18272375226205826993", "14950920 106 16660641903358535896", "15163728 17 18411142428373448831", "15342168 16 18410014299990418557", "15475509 8 13110960882878340417", "17780758 139 13479394085838972572", "17834072 32 18408888446801000645", "1813 80 11169911645824524034", "18186145 218 16629693975668193930", "193927 3 10953457427166747240", "20281475 54 9655576326886963815", "20715895 44 18046900490333889329", "21054139 6 11671793676226805044", "21401589 2 18334301955161465377", "21864079 5 18408326570684225485", "22393880 68 16774071895055719428", "22950370 63 9367341578627050875", "23379529 103 8934999286991184584", "235170 7 15626222416213745381", "23559900 14 18201441312057249710", "27216 239 18187936113917259747", "2838139 119 18342168990543236468", "3004659 81 11959733754604971960", "312425 83 15410074884212681952", "316301 35 9222936054809513900", "341906 21 18270390719845478320", "474 4 18341612573161128407", "5486654 36 10665221532346011967", "57724786 102 18260546684709769308", "633830 44 18334572434658141334", "6669772 16 8933553430081887442", "7064713 232 18334013899609470828", "7808743 9 18337675316284574240", "960060 61 12247669478999553209", "9849439 229 18337952286431623465", "9981440 41 18411134761994573627" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43879, 10, -2 }, { 1168, 10, -2 }, { 328, 10, -2 }, { 157, 10, -2 }, { 11, 10, -1 }, { 38, 10, -2 }, { -5, 10, -1 }, { 118, 10, -1 }, { -108, 10, -2 }, { 213, 10, -2 }, { 65, 10, -2 }, { -117, 10, -2 }, { -15, 10, -2 }, { -11, 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 { 94425, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2426, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 164, 14, 151, 74, 33, 181, 178, 13, 105, 167, 135, 126, 103, 137, 152, 114, 66, 129, 75, 175, 68, 93, 82, 107, 121, 15, 23, 65, 172, 54, 43, 161, 24, 131, 163, 180, 123, 165, 142, 49, 156, 57, 162, 136, 177, 18, 29, 25, 124, 108, 171, 146, 110, 83, 139, 119, 97, 50, 101, 89, 134, 92, 91, 48, 153, 127, 96, 81, 141, 148, 22, 157, 138, 88, 174, 11, 145, 99, 169, 160, 51, 53, 20, 116, 106, 46, 26, 132, 170, 150, 176, 40, 87, 39, 168, 4, 62, 95, 158, 147, 35, 149, 41, 21, 84, 79, 16, 102, 60, 115, 144, 125, 94, 154, 155, 104, 133, 76, 85, 55, 58, 159, 34, 3, 38, 17, 100, 12, 173, 69, 77, 28, 130, 52, 8, 36, 182, 109, 47, 128, 90, 63, 113, 166, 42, 71, 143, 120, 111, 70, 72, 140, 98, 5, 7, 117, 78, 19, 9, 32, 86, 80, 73, 179, 1, 112, 122, 56, 67, 31, 59, 10, 45, 118, 64, 27, 44, 61, 37, 30, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.14", "15 0.05", "16 0.08", "17 0.18", "18 -0.15", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.15", "24 0.27", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 0.03", "31 0.15", "32 0.4", "33 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 0.6", "6 -0.14", "7 0.01", "8 -0.2", "9 -0.14" } }, { 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 { 4, 10, 0 } }, { 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 { "8", "1 19 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 donor", "3 3 4 7 cation", "5 3 4 7 8 16 rings", "6 15 17 18 20 21 22 rings", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 22, 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 2 } } }