PC-Compounds ::= { { id { id cid 5286934 }, 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 }, element { s, s, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18 }, aid2 { 3, 4, 7, 13, 5, 6, 8, 14, 9, 19, 20, 10, 21, 22, 11, 23, 24, 12, 25, 26, 15, 27, 28, 16, 29, 30, 17, 31, 18, 32, 33, 34, 35, 36, 37, 38, 18, 39, 40 }, order { double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 1, lbottom 31, right 17, rtop 18, rbottom 39, parity same, type planar }, planar { left 14, ltop 2, lbottom 32, right 18, rtop 17, rbottom 40, 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 }, conformers { { x { { -26846, 10, -4 }, { 26746, 10, -4 }, { -2604, 10, -3 }, { -26042, 10, -4 }, { 26125, 10, -4 }, { 26126, 10, -4 }, { -41966, 10, -4 }, { 41957, 10, -4 }, { -54011, 10, -4 }, { 5401, 10, -3 }, { -67091, 10, -4 }, { 67084, 10, -4 }, { -149, 10, -2 }, { 14873, 10, -4 }, { -7916, 10, -3 }, { 79161, 10, -4 }, { -2056, 10, -4 }, { 2029, 10, -4 }, { -42154, 10, -4 }, { -4189, 10, -3 }, { 42117, 10, -4 }, { 41853, 10, -4 }, { -5375, 10, -3 }, { -53597, 10, -4 }, { 53753, 10, -4 }, { 53599, 10, -4 }, { -67716, 10, -4 }, { -67349, 10, -4 }, { 67704, 10, -4 }, { 67336, 10, -4 }, { -1783, 10, -3 }, { 17765, 10, -4 }, { -79379, 10, -4 }, { -8841, 10, -3 }, { -79008, 10, -4 }, { 79015, 10, -4 }, { 88405, 10, -4 }, { 79386, 10, -4 }, { 5017, 10, -4 }, { -5038, 10, -4 } }, y { { -1791, 10, -4 }, { 1809, 10, -4 }, { -898, 10, -3 }, { -8995, 10, -4 }, { 9029, 10, -4 }, { 9014, 10, -4 }, { 7304, 10, -4 }, { -7359, 10, -4 }, { -1971, 10, -4 }, { 1906, 10, -4 }, { 5912, 10, -4 }, { -5989, 10, -4 }, { 10737, 10, -4 }, { -10638, 10, -4 }, { -3297, 10, -4 }, { 3208, 10, -4 }, { 6985, 10, -4 }, { -6887, 10, -4 }, { 13449, 10, -4 }, { 13879, 10, -4 }, { -13486, 10, -4 }, { -13937, 10, -4 }, { -8854, 10, -4 }, { -8173, 10, -4 }, { 88, 10, -2 }, { 8097, 10, -4 }, { 11861, 10, -4 }, { 12918, 10, -4 }, { -11926, 10, -4 }, { -13005, 10, -4 }, { 21168, 10, -4 }, { -21081, 10, -4 }, { -10246, 10, -4 }, { 2553, 10, -4 }, { -9141, 10, -4 }, { 9042, 10, -4 }, { -2648, 10, -4 }, { 1017, 10, -3 }, { 15171, 10, -4 }, { -15075, 10, -4 } }, z { { -199, 10, -4 }, { -196, 10, -4 }, { -12806, 10, -4 }, { 124, 10, -2 }, { -12795, 10, -4 }, { 12411, 10, -4 }, { -193, 10, -4 }, { -201, 10, -4 }, { 25, 10, -3 }, { 252, 10, -4 }, { 52, 10, -4 }, { 44, 10, -4 }, { -191, 10, -4 }, { -203, 10, -4 }, { 882, 10, -4 }, { 886, 10, -4 }, { -193, 10, -4 }, { -201, 10, -4 }, { -9254, 10, -4 }, { 8564, 10, -4 }, { -9275, 10, -4 }, { 8554, 10, -4 }, { -8286, 10, -4 }, { 9287, 10, -4 }, { -8274, 10, -4 }, { 9297, 10, -4 }, { -9134, 10, -4 }, { 848, 10, -3 }, { -915, 10, -3 }, { 8463, 10, -4 }, { -188, 10, -4 }, { -213, 10, -4 }, { -7573, 10, -4 }, { 711, 10, -4 }, { 10137, 10, -4 }, { 10149, 10, -4 }, { 708, 10, -4 }, { -7559, 10, -4 }, { -189, 10, -4 }, { -208, 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 "0050AC1600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 169681, 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 { 30483, 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 { "10968037 39 18410573981278496575", "11315181 36 16773798125435174843", "12091667 2 17132113538127369861", "13533116 47 16878213178779639080", "14123256 10 18410573980856483858", "14251764 18 18410856546754887803", "14251764 46 17385443219767751923", "16120349 18 18335700585502432532", "17834076 25 18040154011307032187", "18006028 8 18343582936668840897", "21267235 1 18343304760142403137", "22224240 67 17530964696121781394", "23035841 295 17385442120314179122", "23402539 116 17988918981735433172", "23521765 1 18341894086539083787", "23559900 14 18113336452731841736", "33684 2 18410573976561529547", "3545911 37 18186519895099964362", "4325135 7 18409449184787911151", "59682541 35 18410855494487907154", "59755656 215 18340772555115648086", "59755656 520 18333725840754018871", "8209 1 18410575084663085413" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35465, 10, -2 }, { 2091, 10, -2 }, { 105, 10, -2 }, { 87, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { -6, 10, -2 }, { 65, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 3, 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 { 654239, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2229, 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, 40, 37, 34, 19, 30, 31, 15, 28, 36, 32, 18, 25, 38, 5, 13, 21, 39, 4, 29, 27, 22, 33, 35, 16, 24, 26, 17, 11, 23, 6, 20, 8, 9, 14, 7, 10, 12, 3, 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 { "16", "1 1.21", "13 -0.17", "14 -0.17", "17 -0.15", "18 -0.15", "2 1.21", "3 -0.65", "31 0.15", "32 0.15", "39 0.15", "4 -0.65", "40 0.15", "5 -0.65", "6 -0.65", "7 0.11", "8 0.11" } }, { 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 { 9, 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 { "6", "1 15 hydrophobe", "1 16 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }