PC-Compounds ::= { { id { id cid 60404898 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 11, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 9, 10, 12, 13, 16, 24, 12, 9, 11, 7, 8, 25, 26, 9, 27, 28, 12, 29, 30, 11, 14, 15, 16, 18, 20, 31, 21, 32, 19, 19, 22, 23, 22, 33, 34, 21, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { -39322, 10, -4 }, { 14014, 10, -4 }, { 12548, 10, -4 }, { 17967, 10, -4 }, { -18834, 10, -4 }, { -9605, 10, -4 }, { -14274, 10, -4 }, { -1046, 10, -4 }, { -22957, 10, -4 }, { -41402, 10, -4 }, { -29303, 10, -4 }, { 11479, 10, -4 }, { 25437, 10, -4 }, { -52912, 10, -4 }, { -2873, 10, -3 }, { 24556, 10, -4 }, { 48378, 10, -4 }, { 37788, 10, -4 }, { 36028, 10, -4 }, { -52075, 10, -4 }, { -4015, 10, -3 }, { 49258, 10, -4 }, { 60639, 10, -4 }, { 1252, 10, -3 }, { -3827, 10, -4 }, { -18268, 10, -4 }, { -19759, 10, -4 }, { -5618, 10, -4 }, { 2095, 10, -4 }, { -7063, 10, -4 }, { -62256, 10, -4 }, { -19463, 10, -4 }, { 38537, 10, -4 }, { 3598, 10, -3 }, { -60869, 10, -4 }, { -39687, 10, -4 }, { 5881, 10, -3 }, { 60797, 10, -4 }, { 60958, 10, -4 }, { 69757, 10, -4 }, { 18415, 10, -4 }, { 15608, 10, -4 }, { 2168, 10, -4 } }, y { { 15639, 10, -4 }, { 9281, 10, -4 }, { -11361, 10, -4 }, { 24232, 10, -4 }, { 88, 10, -4 }, { 33535, 10, -4 }, { 2359, 10, -3 }, { 27236, 10, -4 }, { 12408, 10, -4 }, { -84, 10, -3 }, { -7633, 10, -4 }, { 20507, 10, -4 }, { 2248, 10, -4 }, { -7293, 10, -4 }, { -21368, 10, -4 }, { -8016, 10, -4 }, { -11655, 10, -4 }, { 556, 10, -3 }, { -14966, 10, -4 }, { -20889, 10, -4 }, { -27855, 10, -4 }, { -1391, 10, -4 }, { -19092, 10, -4 }, { -21967, 10, -4 }, { 41443, 10, -4 }, { 3841, 10, -3 }, { 29106, 10, -4 }, { 19198, 10, -4 }, { 34953, 10, -4 }, { 19942, 10, -4 }, { -1918, 10, -4 }, { -26903, 10, -4 }, { 13538, 10, -4 }, { -23046, 10, -4 }, { -26074, 10, -4 }, { -38427, 10, -4 }, { 1285, 10, -4 }, { -28969, 10, -4 }, { -20337, 10, -4 }, { -13762, 10, -4 }, { -19434, 10, -4 }, { -3146, 10, -3 }, { -2326, 10, -3 } }, z { { -4049, 10, -4 }, { 11411, 10, -4 }, { -7416, 10, -4 }, { -6126, 10, -4 }, { -5961, 10, -4 }, { -2267, 10, -4 }, { -12994, 10, -4 }, { 8749, 10, -4 }, { -7833, 10, -4 }, { 577, 10, -4 }, { -1138, 10, -4 }, { 356, 10, -3 }, { 7486, 10, -4 }, { 5377, 10, -4 }, { 2072, 10, -4 }, { -1918, 10, -4 }, { -178, 10, -4 }, { 13058, 10, -4 }, { -5752, 10, -4 }, { 848, 10, -3 }, { 6856, 10, -4 }, { 9227, 10, -4 }, { -4268, 10, -4 }, { -16952, 10, -4 }, { -7214, 10, -4 }, { 2362, 10, -4 }, { -20741, 10, -4 }, { -18095, 10, -4 }, { 15865, 10, -4 }, { 14292, 10, -4 }, { 667, 10, -3 }, { 841, 10, -4 }, { 20397, 10, -4 }, { -12992, 10, -4 }, { 1221, 10, -3 }, { 9321, 10, -4 }, { 13665, 10, -4 }, { 449, 10, -4 }, { -15145, 10, -4 }, { -1365, 10, -4 }, { -2583, 10, -3 }, { -12445, 10, -4 }, { -20284, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0399B4A200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 616897, 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 { 30519, 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 { "10076449 9 17846225441358031446", "107951 10 17836358251252043541", "11828532 37 17679027247449614603", "12633257 1 18411991277731780091", "13135754 10 17416150303046401272", "13402501 40 18341891861999511463", "13533116 47 18051976115718212675", "14341114 176 18411984688735158683", "14363568 33 18197220471358945416", "14420673 8 18408609145694946459", "14790565 3 17329989608736139952", "14866123 147 18267306435527917161", "15352361 1 18409728482448278635", "16110190 28 18341614866441322137", "1813 80 17458340892487748293", "1979834 28 17917441950916545303", "20261772 1 18059568126852727646", "20403669 9 18408320008253733051", "20600515 1 18262247625050730421", "20775530 9 18335133232858976891", "21033648 29 17774422928483006058", "221490 88 18343015554889256544", "23379529 103 18409452504977147706", "23557571 272 18410297964815056527", "23559900 14 18337104579555172589", "329604 57 18408047308053288340", "3421961 26 18267303312453755065", "437815 12 18343016692818213065", "508706 21 18335971000784862103", "5104073 3 18129089040713135210", "54583773 228 18336554838235668174", "57091435 65 18121223344122021437", "57307002 85 18269010708336503886", "6823239 73 18410008862029104472" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47517, 10, -2 }, { 1214, 10, -2 }, { 361, 10, -2 }, { 118, 10, -2 }, { 395, 10, -2 }, { 143, 10, -2 }, { -1, 10, -1 }, { -908, 10, -2 }, { 215, 10, -2 }, { -207, 10, -2 }, { -27, 10, -2 }, { 37, 10, -2 }, { -3, 10, -2 }, { 204, 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 { 1005186, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2678, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 13, 54, 32, 20, 17, 31, 33, 26, 44, 25, 38, 19, 28, 23, 7, 39, 57, 56, 9, 45, 21, 35, 5, 41, 18, 14, 37, 16, 34, 29, 53, 24, 40, 43, 55, 47, 48, 8, 58, 52, 15, 3, 30, 36, 46, 50, 27, 10, 22, 49, 2, 12, 6, 11, 42, 51, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "10 0.04", "11 0.23", "12 0.66", "13 0.08", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.23", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.14", "24 0.28", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 -0.57", "7 0.18", "8 0.06", "9 0.2" } }, { 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 5 9 10 11 rings", "6 10 11 14 15 20 21 rings", "6 13 16 17 18 19 22 rings" } } }, count { heavy-atom 24, 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 2 } } }