PC-Compounds ::= { { id { id cid 44416625 }, 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 }, element { cl, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 31, 22, 24, 8, 9, 36, 9, 10, 13, 24, 44, 18, 22, 45, 10, 12, 11, 14, 16, 17, 13, 37, 15, 15, 38, 39, 19, 40, 20, 41, 19, 20, 42, 43, 22, 23, 26, 27, 28, 25, 31, 32, 29, 46, 30, 47, 48, 49, 50, 30, 51, 52, 33, 34, 53, 35, 54, 35, 55, 56 }, order { single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -76668, 10, -4 }, { 65735, 10, -4 }, { -56253, 10, -4 }, { -8898, 10, -4 }, { -3789, 10, -4 }, { -5752, 10, -3 }, { 55496, 10, -4 }, { -20918, 10, -4 }, { 1027, 10, -4 }, { -17461, 10, -4 }, { 14989, 10, -4 }, { -34115, 10, -4 }, { -44124, 10, -4 }, { -27646, 10, -4 }, { -40969, 10, -4 }, { 24373, 10, -4 }, { 19108, 10, -4 }, { 4199, 10, -3 }, { 37873, 10, -4 }, { 32608, 10, -4 }, { 79624, 10, -4 }, { 66256, 10, -4 }, { 89775, 10, -4 }, { -62668, 10, -4 }, { -77498, 10, -4 }, { 81927, 10, -4 }, { 10223, 10, -3 }, { 8758, 10, -3 }, { 94384, 10, -4 }, { 104535, 10, -4 }, { -84651, 10, -4 }, { -84259, 10, -4 }, { -98567, 10, -4 }, { -98176, 10, -4 }, { -10533, 10, -3 }, { -7735, 10, -4 }, { -35768, 10, -4 }, { -25295, 10, -4 }, { -48866, 10, -4 }, { 21359, 10, -4 }, { 12078, 10, -4 }, { 44514, 10, -4 }, { 35683, 10, -4 }, { -64279, 10, -4 }, { 57694, 10, -4 }, { 74137, 10, -4 }, { 110253, 10, -4 }, { 78288, 10, -4 }, { 87232, 10, -4 }, { 95651, 10, -4 }, { 96182, 10, -4 }, { 114235, 10, -4 }, { -78842, 10, -4 }, { -104291, 10, -4 }, { -103441, 10, -4 }, { -116164, 10, -4 } }, y { { -24439, 10, -4 }, { 1015, 10, -3 }, { -16142, 10, -4 }, { -79, 10, -3 }, { 20521, 10, -4 }, { 6987, 10, -4 }, { -5453, 10, -4 }, { 5711, 10, -4 }, { 8475, 10, -4 }, { 18997, 10, -4 }, { 4899, 10, -4 }, { 1246, 10, -4 }, { 10872, 10, -4 }, { 28533, 10, -4 }, { 24278, 10, -4 }, { 12111, 10, -4 }, { -5766, 10, -4 }, { -201, 10, -3 }, { 8658, 10, -4 }, { -922, 10, -3 }, { -5206, 10, -4 }, { 595, 10, -4 }, { 2542, 10, -4 }, { -5846, 10, -4 }, { -6764, 10, -4 }, { -18642, 10, -4 }, { -3146, 10, -4 }, { 16956, 10, -4 }, { -24332, 10, -4 }, { -16583, 10, -4 }, { -14901, 10, -4 }, { 812, 10, -4 }, { -15464, 10, -4 }, { 249, 10, -4 }, { -7888, 10, -4 }, { -10711, 10, -4 }, { -9249, 10, -4 }, { 38972, 10, -4 }, { 31651, 10, -4 }, { 20439, 10, -4 }, { -11507, 10, -4 }, { 14711, 10, -4 }, { -17534, 10, -4 }, { 14482, 10, -4 }, { -13278, 10, -4 }, { -24802, 10, -4 }, { 2753, 10, -4 }, { 18346, 10, -4 }, { 22937, 10, -4 }, { 2094, 10, -3 }, { -34791, 10, -4 }, { -21012, 10, -4 }, { 716, 10, -3 }, { -21756, 10, -4 }, { 6136, 10, -4 }, { -8327, 10, -4 } }, z { { -18274, 10, -4 }, { -12228, 10, -4 }, { 3847, 10, -4 }, { 1215, 10, -4 }, { -2486, 10, -4 }, { -179, 10, -4 }, { 2077, 10, -4 }, { 75, 10, -4 }, { -387, 10, -4 }, { -2233, 10, -4 }, { 242, 10, -4 }, { 841, 10, -4 }, { -842, 10, -4 }, { -39, 10, -2 }, { -3173, 10, -4 }, { -7143, 10, -4 }, { 8232, 10, -4 }, { 1454, 10, -4 }, { -6537, 10, -4 }, { 8838, 10, -4 }, { -1624, 10, -4 }, { -4559, 10, -4 }, { 3985, 10, -4 }, { 2049, 10, -4 }, { 2491, 10, -4 }, { -4575, 10, -4 }, { 6644, 10, -4 }, { 7243, 10, -4 }, { -1916, 10, -4 }, { 3694, 10, -4 }, { -6293, 10, -4 }, { 12054, 10, -4 }, { -5514, 10, -4 }, { 12833, 10, -4 }, { 4049, 10, -4 }, { 2814, 10, -4 }, { 2664, 10, -4 }, { -5714, 10, -4 }, { -4462, 10, -4 }, { -13454, 10, -4 }, { 14214, 10, -4 }, { -12541, 10, -4 }, { 15131, 10, -4 }, { -1515, 10, -4 }, { 8205, 10, -4 }, { -8995, 10, -4 }, { 10997, 10, -4 }, { 1287, 10, -3 }, { -1918, 10, -4 }, { 13492, 10, -4 }, { -4224, 10, -4 }, { 5758, 10, -4 }, { 19021, 10, -4 }, { -12283, 10, -4 }, { 20289, 10, -4 }, { 466, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "02A5BE7100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1104964, 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 { 5593, 10, -2 } }, { 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 13254802335271227461", "10162869 55 17167582683680225700", "10580692 12 18410011027863590288", "11181472 205 11314296227692769108", "11211813 128 18411419492534894898", "11463208 3 18341335480038361198", "12082328 90 18342173319928351860", "12089408 11 18412830195991813309", "12498461 61 18272366469036906103", "12539745 222 17989209214346191977", 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{ { 69049, 10, -2 }, { 4427, 10, -2 }, { 233, 10, -2 }, { 1, 10, 0 }, { 1229, 10, -2 }, { 25, 10, -2 }, { -7, 10, -2 }, { -258, 10, -1 }, { 494, 10, -2 }, { -63, 10, -2 }, { -65, 10, -2 }, { -108, 10, -2 }, { -21, 10, -2 }, { -109, 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 { 1531334, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3684, 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, 14, 19, 13, 17, 22, 10, 23, 7, 2, 5, 16, 6, 9, 3, 12, 21, 4, 15, 8, 18, 11, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.18", "10 0.23", "11 0.05", "12 -0.15", "13 0.12", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.12", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.09", "22 0.54", "23 -0.14", "24 0.54", "25 0.09", "26 -0.15", "27 -0.15", "28 0.14", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.18", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.27", "37 0.15", "38 0.15", "39 0.15", "4 0.03", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.37", "46 0.15", "47 0.15", "5 -0.57", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.55", "7 -0.55", "8 -0.15", "9 0.13" } }, { 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 { 7, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 6 donor", "1 7 donor", "3 4 5 9 cation", "5 4 5 8 9 10 rings", "6 11 16 17 18 19 20 rings", "6 21 23 26 27 29 30 rings", "6 25 31 32 33 34 35 rings", "6 8 10 12 13 14 15 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 14 } } }