PC-Compounds ::= { { id { id cid 4549513 }, 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 }, element { 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, 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, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 9, 21, 25, 4, 6, 10, 5, 9, 7, 8, 7, 11, 26, 15, 16, 12, 13, 27, 14, 28, 17, 18, 14, 29, 30, 19, 31, 20, 32, 21, 33, 23, 34, 22, 35, 22, 36, 24, 37, 24, 38, 39, 40, 41, 42 }, order { double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { -146, 10, -3 }, { 31599, 10, -4 }, { -19416, 10, -4 }, { -10857, 10, -4 }, { -14686, 10, -4 }, { -28749, 10, -4 }, { -2597, 10, -3 }, { -7972, 10, -4 }, { 9, 10, -3 }, { -19358, 10, -4 }, { -38613, 10, -4 }, { 13938, 10, -4 }, { -28676, 10, -4 }, { -38578, 10, -4 }, { 2575, 10, -4 }, { -11992, 10, -4 }, { 1615, 10, -3 }, { 23658, 10, -4 }, { 9098, 10, -4 }, { -5469, 10, -4 }, { 28992, 10, -4 }, { 5077, 10, -4 }, { 36501, 10, -4 }, { 39169, 10, -4 }, { 44947, 10, -4 }, { -31494, 10, -4 }, { -11752, 10, -4 }, { -46063, 10, -4 }, { -29031, 10, -4 }, { -45993, 10, -4 }, { 5823, 10, -4 }, { -20191, 10, -4 }, { 8424, 10, -4 }, { 21832, 10, -4 }, { 17306, 10, -4 }, { -8598, 10, -4 }, { 10156, 10, -4 }, { 44421, 10, -4 }, { 4936, 10, -3 }, { 52062, 10, -4 }, { 47775, 10, -4 }, { 45217, 10, -4 } }, y { { -1555, 10, -4 }, { 1733, 10, -3 }, { 11592, 10, -4 }, { 1095, 10, -4 }, { -9566, 10, -4 }, { 7541, 10, -4 }, { -5514, 10, -4 }, { -2226, 10, -3 }, { 1646, 10, -4 }, { 24344, 10, -4 }, { 17023, 10, -4 }, { 6016, 10, -4 }, { 33241, 10, -4 }, { 29342, 10, -4 }, { -24551, 10, -4 }, { -32302, 10, -4 }, { 962, 10, -3 }, { 617, 10, -3 }, { -36881, 10, -4 }, { -44632, 10, -4 }, { 1367, 10, -3 }, { -46919, 10, -4 }, { 10218, 10, -4 }, { 13968, 10, -4 }, { 21364, 10, -4 }, { -11441, 10, -4 }, { 26716, 10, -4 }, { 14247, 10, -4 }, { 43254, 10, -4 }, { 36709, 10, -4 }, { -16853, 10, -4 }, { -30681, 10, -4 }, { 9515, 10, -4 }, { 3298, 10, -4 }, { -38665, 10, -4 }, { -52449, 10, -4 }, { -56519, 10, -4 }, { 10447, 10, -4 }, { 17005, 10, -4 }, { 13173, 10, -4 }, { 30384, 10, -4 }, { 23927, 10, -4 } }, z { { 26004, 10, -4 }, { -1941, 10, -3 }, { 2298, 10, -4 }, { 4749, 10, -4 }, { -3104, 10, -4 }, { -7195, 10, -4 }, { -10642, 10, -4 }, { -3137, 10, -4 }, { 14028, 10, -4 }, { 7957, 10, -4 }, { -11179, 10, -4 }, { 10108, 10, -4 }, { 417, 10, -3 }, { -5734, 10, -4 }, { -11975, 10, -4 }, { 567, 10, -3 }, { -293, 10, -3 }, { 19772, 10, -4 }, { -12007, 10, -4 }, { 564, 10, -3 }, { -6563, 10, -4 }, { -3199, 10, -4 }, { 1614, 10, -3 }, { 2972, 10, -4 }, { -22433, 10, -4 }, { -17814, 10, -4 }, { 15296, 10, -4 }, { -18558, 10, -4 }, { 8286, 10, -4 }, { -8625, 10, -4 }, { -18935, 10, -4 }, { 12629, 10, -4 }, { -10542, 10, -4 }, { 30075, 10, -4 }, { -18892, 10, -4 }, { 12498, 10, -4 }, { -3223, 10, -4 }, { 23571, 10, -4 }, { 839, 10, -4 }, { -20937, 10, -4 }, { -169, 10, -2 }, { -33075, 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 "00456B8900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 879086, 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 { 35623, 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 { "10764073 3 16692521087628082219", "11049842 53 18410572847749989312", "11370993 70 18271229561249624792", "11477941 20 17325799331410399380", "11578080 2 12630877743948418511", "11640471 11 17822565101156380976", "12156800 1 12441738817783848782", "12160290 23 18057605575569039443", "12173636 292 18339068371931792205", "12422481 6 17257050833331927618", "12539773 59 17534074239316506444", "12553582 1 17473260358896520706", "12714826 92 17838908383883566490", "12788726 201 17899415573600791562", "13149001 5 17258734602403947183", "133893 2 17981325582413845481", "13681431 1 17622727509813981227", "14022347 108 17763728193844660611", "14181834 199 17625245421585233771", "14251757 5 18121790683658372876", "14713325 29 18120117192812227254", "14955137 171 16764530063126076275", "15163728 17 18336840696844128181", "15439362 3 18050001099985783332", "15463212 79 18190744331091979876", "16752209 62 18267286811094120295", "17980427 23 16621771685141814693", "1813 80 17187011332667705010", "18785283 64 18046919177582827585", "20567600 347 18271226254030062927", "20600515 1 17552352598137204883", "20642791 239 17618249224539386822", "20691752 17 17183332925301996899", "21304303 64 17327762603488098750", "21330990 113 18053410909092858611", "21756936 100 17459207324988956636", "22907989 373 18192716875804398926", "23366157 5 18048591517762995671", "23419403 2 17324696168758844393", "23557571 272 17912075363600255312", "23559900 14 17764008179169021277", "23598288 3 18042402615586103810", "5081480 168 17402033510243859541", "81228 2 17624113298387252691", "9981440 41 18339625777261458065" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49777, 10, -2 }, { 644, 10, -2 }, { 563, 10, -2 }, { 188, 10, -2 }, { 158, 10, -2 }, { 803, 10, -2 }, { -15, 10, -2 }, { -893, 10, -2 }, { 239, 10, -2 }, { -63, 10, -2 }, { 98, 10, -2 }, { 176, 10, -2 }, { -76, 10, -2 }, { -46, 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 { 1115059, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2647, 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 { 2, 13, 11, 3, 12, 14, 22, 10, 15, 18, 9, 16, 21, 20, 4, 19, 6, 5, 23, 1, 8, 24, 7, 17 } } } } }, 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 -0.57", "10 -0.18", "11 -0.11", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "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 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.33", "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 -0.24", "5 -0.05", "6 -0.2", "7 -0.15", "8 0.05", "9 0.57" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "5 3 4 5 6 7 rings", "6 12 17 18 21 23 24 rings", "6 3 6 10 11 13 14 rings", "6 8 15 16 19 20 22 rings" } } }, count { heavy-atom 25, 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 } } }