PC-Compounds ::= { { id { id cid 5311257 }, 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 }, element { o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 8, 9, 14, 27, 11, 21, 28, 29, 7, 8, 11, 9, 12, 10, 13, 17, 18, 16, 15, 30, 14, 31, 15, 32, 22, 23, 19, 33, 20, 34, 21, 35, 21, 36, 24, 37, 25, 38, 26, 39, 26, 40, 29, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, double, single, single, triple, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 19753, 10, -4 }, { 67302, 10, -4 }, { 9367, 10, -4 }, { -41062, 10, -4 }, { -62999, 10, -4 }, { 13547, 10, -4 }, { 27733, 10, -4 }, { 9213, 10, -4 }, { 31048, 10, -4 }, { -3706, 10, -4 }, { 5057, 10, -4 }, { 38127, 10, -4 }, { 44115, 10, -4 }, { 54291, 10, -4 }, { 51377, 10, -4 }, { -9829, 10, -4 }, { -9821, 10, -4 }, { -10226, 10, -4 }, { -2236, 10, -3 }, { -22764, 10, -4 }, { -28832, 10, -4 }, { -16569, 10, -4 }, { -16168, 10, -4 }, { -30457, 10, -4 }, { -30057, 10, -4 }, { -37201, 10, -4 }, { 69665, 10, -4 }, { -47114, 10, -4 }, { -5143, 10, -3 }, { 36098, 10, -4 }, { 45643, 10, -4 }, { 59467, 10, -4 }, { -4904, 10, -4 }, { -5616, 10, -4 }, { -27038, 10, -4 }, { -27229, 10, -4 }, { -11357, 10, -4 }, { -10644, 10, -4 }, { -35885, 10, -4 }, { -35169, 10, -4 }, { 65969, 10, -4 }, { 65676, 10, -4 }, { 80517, 10, -4 }, { -41197, 10, -4 }, { -56776, 10, -4 }, { -49169, 10, -4 } }, y { { 13492, 10, -4 }, { 5268, 10, -4 }, { -3131, 10, -3 }, { 29339, 10, -4 }, { -13516, 10, -4 }, { -8107, 10, -4 }, { -7602, 10, -4 }, { 4926, 10, -4 }, { 5891, 10, -4 }, { 11195, 10, -4 }, { -19663, 10, -4 }, { -17042, 10, -4 }, { 10738, 10, -4 }, { 1177, 10, -4 }, { -1247, 10, -3 }, { -18318, 10, -4 }, { 13602, 10, -4 }, { 14922, 10, -4 }, { 19688, 10, -4 }, { 2101, 10, -3 }, { 23394, 10, -4 }, { -17049, 10, -4 }, { -18405, 10, -4 }, { -1579, 10, -3 }, { -17147, 10, -4 }, { -15839, 10, -4 }, { 19306, 10, -4 }, { 32869, 10, -4 }, { -14558, 10, -4 }, { -27692, 10, -4 }, { 2143, 10, -3 }, { -1972, 10, -3 }, { 108, 10, -2 }, { 13154, 10, -4 }, { 21513, 10, -4 }, { 23623, 10, -4 }, { -17023, 10, -4 }, { -19437, 10, -4 }, { -14769, 10, -4 }, { -17195, 10, -4 }, { 23532, 10, -4 }, { 24536, 10, -4 }, { 20763, 10, -4 }, { 40358, 10, -4 }, { 37477, 10, -4 }, { 24022, 10, -4 } }, z { { 85, 10, -3 }, { -374, 10, -4 }, { -158, 10, -3 }, { 2738, 10, -4 }, { 766, 10, -4 }, { -223, 10, -4 }, { -431, 10, -4 }, { 56, 10, -3 }, { 252, 10, -4 }, { 1118, 10, -4 }, { -732, 10, -4 }, { -1125, 10, -4 }, { 305, 10, -4 }, { -387, 10, -4 }, { -1095, 10, -4 }, { -406, 10, -4 }, { 13451, 10, -4 }, { -10669, 10, -4 }, { 13994, 10, -4 }, { -10127, 10, -4 }, { 2206, 10, -4 }, { -12325, 10, -4 }, { 11795, 10, -4 }, { -12022, 10, -4 }, { 12095, 10, -4 }, { 186, 10, -4 }, { 365, 10, -4 }, { -9692, 10, -4 }, { 506, 10, -4 }, { -1677, 10, -4 }, { 868, 10, -4 }, { -1628, 10, -4 }, { 22739, 10, -4 }, { -20361, 10, -4 }, { 23629, 10, -4 }, { -1966, 10, -3 }, { -21849, 10, -4 }, { 21084, 10, -4 }, { -21389, 10, -4 }, { 21692, 10, -4 }, { 9771, 10, -4 }, { -8393, 10, -4 }, { 271, 10, -4 }, { -15066, 10, -4 }, { -739, 10, -3 }, { -15816, 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 "00510B1900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 971894, 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 { 45777, 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 { "10050765 1 18337953359704052942", "104564 63 18411416220318279123", "1100329 8 17759236293666091195", "11578080 2 14475308556036693995", "12293681 4 18260837050849480211", "12390115 104 18342471326524146488", "12403259 415 18131343146782196912", "12422481 6 18124344686678280051", "12788726 201 18335695053309722907", "13140716 1 18265895766240793922", "14790565 3 18409453604847413156", "15131766 46 14690859207600215930", "15196674 1 18411137996531734126", "15575132 122 18341896294242243806", "16087824 20 18410856526657573517", "16752209 62 18412255160322245986", "17899979 129 17034989028486329005", "17980427 23 17458636622408115244", "21033648 29 18201706384864496176", "21236236 1 18410856551055142720", "21279426 13 18268432343481310438", "21360443 126 18261667061774317229", "22182313 1 18059029275660318966", "23419403 2 17274241959851816681", "23559900 14 18196647608641993784", "283562 15 18410008862161401819", "3380486 145 18046365277395557651", "350125 39 18412546548035990008", "4340502 62 18195534688569482837", "469060 322 17095525080546130423", "5104073 3 18336537249721488570", "5171179 24 17844511404876166297", "7237137 82 18413390947011656596" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56835, 10, -2 }, { 1307, 10, -2 }, { 352, 10, -2 }, { 107, 10, -2 }, { 1488, 10, -2 }, { 11, 10, -1 }, { 7, 10, -2 }, { 317, 10, -2 }, { -54, 10, -2 }, { -391, 10, -2 }, { -24, 10, -2 }, { -1, 10, 0 }, { 12, 10, -2 }, { 48, 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 { 1272706, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3021, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 2, 4, 11, 7, 6, 8, 9, 10, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.28", "10 0.05", "11 0.57", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.07", "27 0.28", "28 0.28", "29 0.48", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "5 -0.56", "6 -0.09", "8 0.09", "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 { 5, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 6 7 8 9 rings", "6 10 17 18 19 20 21 rings", "6 16 22 23 24 25 26 rings", "6 7 9 12 13 14 15 rings" } } }, count { heavy-atom 29, 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 } } }