PC-Compounds ::= { { id { id cid 45503879 }, 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 }, element { s, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 22, 26, 15, 12, 17, 7, 12, 27, 8, 17, 30, 8, 9, 10, 13, 28, 14, 29, 12, 15, 16, 14, 31, 32, 18, 19, 33, 20, 21, 34, 21, 35, 23, 36, 37, 23, 24, 38, 25, 39, 26, 40, 41 }, order { single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 20, ltop 17, lbottom 36, right 23, rtop 22, rbottom 38, parity same, type planar } }, 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 }, conformers { { x { { -572, 10, -4 }, { 17684, 10, -4 }, { 22712, 10, -4 }, { -41644, 10, -4 }, { 653, 10, -3 }, { -18621, 10, -4 }, { -5492, 10, -4 }, { -1778, 10, -3 }, { -4904, 10, -4 }, { -29481, 10, -4 }, { 29953, 10, -4 }, { 19576, 10, -4 }, { -16606, 10, -4 }, { -28894, 10, -4 }, { 28561, 10, -4 }, { 41318, 10, -4 }, { -30091, 10, -4 }, { 38535, 10, -4 }, { 51292, 10, -4 }, { -26775, 10, -4 }, { 49901, 10, -4 }, { -17045, 10, -4 }, { -20794, 10, -4 }, { -25205, 10, -4 }, { -17833, 10, -4 }, { -4323, 10, -4 }, { 5443, 10, -4 }, { 4162, 10, -4 }, { -39385, 10, -4 }, { -9824, 10, -4 }, { -16164, 10, -4 }, { -37997, 10, -4 }, { 42576, 10, -4 }, { 37445, 10, -4 }, { 60135, 10, -4 }, { -29735, 10, -4 }, { 57663, 10, -4 }, { -18266, 10, -4 }, { -35959, 10, -4 }, { -22217, 10, -4 }, { 3526, 10, -4 } }, y { { 27483, 10, -4 }, { 3554, 10, -4 }, { -26033, 10, -4 }, { 2443, 10, -4 }, { -11348, 10, -4 }, { -327, 10, -4 }, { -18683, 10, -4 }, { -1321, 10, -3 }, { -31578, 10, -4 }, { -20633, 10, -4 }, { -5295, 10, -4 }, { -15167, 10, -4 }, { -39003, 10, -4 }, { -3353, 10, -3 }, { 3801, 10, -4 }, { -4941, 10, -4 }, { 652, 10, -3 }, { 13252, 10, -4 }, { 451, 10, -3 }, { 20156, 10, -4 }, { 13608, 10, -4 }, { 26573, 10, -4 }, { 291, 10, -2 }, { 23409, 10, -4 }, { 21706, 10, -4 }, { 23635, 10, -4 }, { -2004, 10, -4 }, { -36591, 10, -4 }, { -17185, 10, -4 }, { 4559, 10, -4 }, { -49052, 10, -4 }, { -39324, 10, -4 }, { -11901, 10, -4 }, { 20335, 10, -4 }, { 4797, 10, -4 }, { 22588, 10, -4 }, { 2097, 10, -3 }, { 38875, 10, -4 }, { 22366, 10, -4 }, { 19193, 10, -4 }, { 22962, 10, -4 } }, z { { -8498, 10, -4 }, { 18667, 10, -4 }, { -7309, 10, -4 }, { 12708, 10, -4 }, { 1244, 10, -4 }, { 8767, 10, -4 }, { -281, 10, -4 }, { 3407, 10, -4 }, { -5565, 10, -4 }, { 1812, 10, -4 }, { 35, 10, -3 }, { -2188, 10, -4 }, { -716, 10, -3 }, { -3472, 10, -4 }, { 10832, 10, -4 }, { -7729, 10, -4 }, { 12965, 10, -4 }, { 13235, 10, -4 }, { -5327, 10, -4 }, { 18122, 10, -4 }, { 5155, 10, -4 }, { -3913, 10, -4 }, { 10113, 10, -4 }, { -14552, 10, -4 }, { -26625, 10, -4 }, { -24755, 10, -4 }, { 5003, 10, -4 }, { -8612, 10, -4 }, { 4391, 10, -4 }, { 10005, 10, -4 }, { -1126, 10, -3 }, { -4718, 10, -4 }, { -15983, 10, -4 }, { 21394, 10, -4 }, { -11626, 10, -4 }, { 28254, 10, -4 }, { 7023, 10, -4 }, { 14142, 10, -4 }, { -13814, 10, -4 }, { -36195, 10, -4 }, { -32155, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02B6558700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 844573, 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 { 35525, 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 { "10165383 225 18125180259016279864", "10369192 42 17127044991493262088", "10498660 4 18336538391386268518", "10670039 82 18264502852791721092", "10871710 139 18041561441925076740", "11014199 57 17906460179118153830", "11045515 52 18047460412018687087", "11582403 64 16158172584240611229", "11595378 159 18040712571893717226", "12100795 323 18264490589852702686", "12156800 1 17627270979606995117", "12173636 292 18199189481751324353", "12422481 6 17897753988858009305", "13583140 156 17387975261955418402", "1361 2 18118670033905639805", "14279260 333 17201376061975453678", "14840074 17 18041860508988092261", "14955137 171 17907590468692836411", "17357779 13 18124010563122003606", "17492 54 17824513371805309253", "1813 80 17973715080411477787", "18336668 15 18192149515631668531", "19930381 70 17764311643872048009", "22907989 373 18336815468190160292", "23419403 2 17479699021784483925", "23559900 14 17846227605779234638", "238 59 17398086280663752917", "35225 105 17606650592452637164", "3524813 1 17905906781055512611", "445580 44 17750496507844319216", "469060 322 17895470431264170593", "5252454 2 18338526231379470704", "5282940 2 17466245422828577596", "6287921 2 17906199281250293053", "81228 2 18334579070161009027", "9925002 15 18125176071818818035" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50994, 10, -2 }, { 794, 10, -2 }, { 477, 10, -2 }, { 189, 10, -2 }, { 1037, 10, -2 }, { 204, 10, -2 }, { 56, 10, -2 }, { -91, 10, -2 }, { -191, 10, -2 }, { -469, 10, -2 }, { 183, 10, -2 }, { -95, 10, -2 }, { -183, 10, -2 }, { 39, 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 { 1095907, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2817, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 108, 45, 8, 100, 81, 121, 94, 88, 71, 59, 124, 70, 74, 77, 136, 99, 10, 93, 118, 32, 73, 11, 19, 82, 122, 31, 76, 68, 107, 115, 63, 39, 20, 96, 55, 9, 109, 125, 135, 24, 53, 28, 138, 47, 104, 112, 60, 90, 43, 36, 101, 132, 30, 102, 130, 50, 61, 5, 13, 105, 113, 12, 54, 110, 129, 86, 26, 137, 67, 127, 3, 29, 23, 4, 41, 116, 27, 42, 79, 51, 33, 69, 98, 103, 89, 80, 52, 22, 97, 119, 91, 87, 111, 64, 92, 25, 85, 131, 120, 66, 114, 133, 6, 78, 57, 35, 106, 21, 15, 58, 83, 18, 16, 46, 62, 128, 75, 40, 37, 123, 49, 38, 65, 56, 95, 7, 14, 126, 84, 134, 44, 48, 34, 117, 72, 17, 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 { "41", "1 -0.08", "10 -0.15", "11 0.09", "12 0.54", "13 -0.15", "14 -0.15", "15 0.19", "16 -0.15", "17 0.62", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.14", "21 -0.15", "22 -0.01", "23 -0.11", "24 -0.15", "25 -0.15", "26 -0.11", "27 0.37", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "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 -0.57", "40 0.15", "41 0.15", "5 -0.55", "6 -0.55", "7 0.12", "8 0.12", "9 -0.15" } }, { 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 1 22 24 25 26 rings", "6 11 15 16 18 19 21 rings", "6 7 8 9 10 13 14 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }