PC-Compounds ::= { { id { id cid 13849 }, 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 }, element { 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 17, 47, 17, 4, 5, 18, 19, 6, 20, 21, 7, 22, 23, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 13, 34, 35, 14, 36, 37, 15, 38, 39, 16, 40, 41, 17, 42, 43, 44, 45, 46 }, order { single, single, 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, 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 }, conformers { { x { { 88677, 10, -4 }, { 7812, 10, -3 }, { -11394, 10, -4 }, { -23896, 10, -4 }, { 1684, 10, -4 }, { -36629, 10, -4 }, { 14192, 10, -4 }, { -49126, 10, -4 }, { 26905, 10, -4 }, { -61839, 10, -4 }, { 39748, 10, -4 }, { -74342, 10, -4 }, { 52433, 10, -4 }, { -8734, 10, -3 }, { 64967, 10, -4 }, { -99777, 10, -4 }, { 77617, 10, -4 }, { -11675, 10, -4 }, { -11495, 10, -4 }, { -24127, 10, -4 }, { -23448, 10, -4 }, { 1717, 10, -4 }, { 2034, 10, -4 }, { -37189, 10, -4 }, { -36245, 10, -4 }, { 14515, 10, -4 }, { 13714, 10, -4 }, { -49625, 10, -4 }, { -48465, 10, -4 }, { 26361, 10, -4 }, { 27406, 10, -4 }, { -62437, 10, -4 }, { -61441, 10, -4 }, { 39185, 10, -4 }, { 40366, 10, -4 }, { -74768, 10, -4 }, { -73582, 10, -4 }, { 52103, 10, -4 }, { 52839, 10, -4 }, { -88255, 10, -4 }, { -8691, 10, -3 }, { 64822, 10, -4 }, { 65297, 10, -4 }, { -99384, 10, -4 }, { -100745, 10, -4 }, { -108743, 10, -4 }, { 96929, 10, -4 } }, y { { 5591, 10, -4 }, { -14466, 10, -4 }, { 5302, 10, -4 }, { -3518, 10, -4 }, { -2654, 10, -4 }, { 4882, 10, -4 }, { 612, 10, -3 }, { -394, 10, -3 }, { -2412, 10, -4 }, { 4434, 10, -4 }, { 5819, 10, -4 }, { -4386, 10, -4 }, { -2721, 10, -4 }, { 3476, 10, -4 }, { 601, 10, -3 }, { -5277, 10, -4 }, { -2261, 10, -4 }, { 12285, 10, -4 }, { 11387, 10, -4 }, { -9274, 10, -4 }, { -10734, 10, -4 }, { -9913, 10, -4 }, { -8432, 10, -4 }, { 11972, 10, -4 }, { 10785, 10, -4 }, { 13082, 10, -4 }, { 12148, 10, -4 }, { -9688, 10, -4 }, { -11167, 10, -4 }, { -9533, 10, -4 }, { -835, 10, -3 }, { 11818, 10, -4 }, { 9995, 10, -4 }, { 11889, 10, -4 }, { 1282, 10, -3 }, { -9832, 10, -4 }, { -11931, 10, -4 }, { -9413, 10, -4 }, { -9122, 10, -4 }, { 10908, 10, -4 }, { 9026, 10, -4 }, { 12042, 10, -4 }, { 12684, 10, -4 }, { -12583, 10, -4 }, { -10713, 10, -4 }, { 854, 10, -4 }, { 287, 10, -4 } }, z { { -1947, 10, -4 }, { -549, 10, -4 }, { 1962, 10, -4 }, { 2237, 10, -4 }, { 245, 10, -3 }, { 999, 10, -4 }, { 1435, 10, -4 }, { 889, 10, -4 }, { 1258, 10, -4 }, { -683, 10, -4 }, { -102, 10, -4 }, { -453, 10, -4 }, { -53, 10, -3 }, { -2305, 10, -4 }, { -116, 10, -3 }, { -2338, 10, -4 }, { -1161, 10, -4 }, { 10418, 10, -4 }, { -7168, 10, -4 }, { 11567, 10, -4 }, { -6011, 10, -4 }, { -5777, 10, -4 }, { 11768, 10, -4 }, { 9348, 10, -4 }, { -8237, 10, -4 }, { 9899, 10, -4 }, { -7712, 10, -4 }, { 10216, 10, -4 }, { -7335, 10, -4 }, { -7071, 10, -4 }, { 10469, 10, -4 }, { 7403, 10, -4 }, { -10127, 10, -4 }, { -9223, 10, -4 }, { 8323, 10, -4 }, { 9061, 10, -4 }, { -8383, 10, -4 }, { -9217, 10, -4 }, { 8371, 10, -4 }, { 5705, 10, -4 }, { -11753, 10, -4 }, { -10304, 10, -4 }, { 7523, 10, -4 }, { -10479, 10, -4 }, { 7113, 10, -4 }, { -3684, 10, -4 }, { -1956, 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 "0000361900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -16517, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20355, 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 { "11315181 36 18341618131555490281", "11638347 137 13542470847917039092", "14123256 10 18410012135084165031", "14202775 3 18342744022583313303", "14251764 18 17917997156953877842", "14251764 46 18410856563934763374", "14428016 248 12540699197863778031", "155225 1 11602542026550099998", "18006028 8 17704071793676712024", "20621476 8 17821726130765597599", "21095086 128 18413106165379496295", "21150785 3 18410573985156738897", "21315763 28 18341895190383128433", "22224240 67 12679460885119389796", "232437 2 18343864425004986231", "23521765 1 18342176669907546153", "23581129 1 18409448089539588801", "246663 6 17561366188614115625", "28498 318 18408885122691186990", "33684 2 18410573985156725899", "4325135 7 18408885135718494335", "5283156 175 18342740706619510212", "59682541 35 11455885875871392207", "67123 10 18410856572524691461", "8209 1 18410575088958059209" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33811, 10, -2 }, { 3514, 10, -2 }, { 89, 10, -2 }, { 63, 10, -2 }, { 1166, 10, -2 }, { 9, 10, -2 }, { 0, 10, 0 }, { 385, 10, -2 }, { -416, 10, -2 }, { -63, 10, -2 }, { -1, 10, -2 }, { 12, 10, -2 }, { -1, 10, -2 }, { -3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 613302, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2161, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 8, 2, 4, 23, 6, 21, 24, 30, 19, 11, 29, 3, 17, 5, 7, 9, 13, 20, 15, 31, 26, 10, 25, 18, 27, 12, 22, 16, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.65", "15 0.06", "17 0.66", "2 -0.57", "47 0.5" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 13, 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 { "4", "1 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "3 1 2 17 anion" } } }, count { heavy-atom 17, 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 1 } } }