PC-Compounds ::= { { id { id cid 13192 }, 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 }, element { o, o, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10 }, aid2 { 11, 12, 9, 11, 10, 12, 6, 7, 13, 14, 8, 15, 16, 9, 17, 18, 10, 19, 20, 21, 22, 23, 24 }, order { double, double, single, double, single, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { 58902, 10, -4 }, { -58892, 10, -4 }, { 36433, 10, -4 }, { -3627, 10, -3 }, { 7253, 10, -4 }, { -7347, 10, -4 }, { 15624, 10, -4 }, { -15626, 10, -4 }, { 30104, 10, -4 }, { -30269, 10, -4 }, { 47656, 10, -4 }, { -47569, 10, -4 }, { 1136, 10, -3 }, { 7743, 10, -4 }, { -11497, 10, -4 }, { -7847, 10, -4 }, { 15372, 10, -4 }, { 112, 10, -2 }, { -11402, 10, -4 }, { -14994, 10, -4 }, { 35419, 10, -4 }, { 3036, 10, -3 }, { -35542, 10, -4 }, { -30935, 10, -4 } }, y { { -4591, 10, -4 }, { 4941, 10, -4 }, { -1566, 10, -4 }, { 1396, 10, -4 }, { -812, 10, -4 }, { 736, 10, -4 }, { 11279, 10, -4 }, { -11535, 10, -4 }, { 10299, 10, -4 }, { -10237, 10, -4 }, { -3063, 10, -4 }, { 3153, 10, -4 }, { -9972, 10, -4 }, { -1954, 10, -4 }, { 9765, 10, -4 }, { 2145, 10, -4 }, { 12171, 10, -4 }, { 20444, 10, -4 }, { -2049, 10, -3 }, { -13, 10, -1 }, { 1939, 10, -3 }, { 9878, 10, -4 }, { -19423, 10, -4 }, { -931, 10, -3 } }, z { { -2608, 10, -4 }, { 1403, 10, -4 }, { 3587, 10, -4 }, { -3897, 10, -4 }, { -1798, 10, -4 }, { 2528, 10, -4 }, { 2478, 10, -4 }, { -1397, 10, -4 }, { -2199, 10, -4 }, { 2657, 10, -4 }, { 482, 10, -4 }, { -1239, 10, -4 }, { 2609, 10, -4 }, { -12695, 10, -4 }, { -2101, 10, -4 }, { 13394, 10, -4 }, { 1341, 10, -3 }, { -1606, 10, -4 }, { 3316, 10, -4 }, { -12252, 10, -4 }, { 921, 10, -4 }, { -13173, 10, -4 }, { -244, 10, -4 }, { 13583, 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 "0000338800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 41329, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "11401426 45 16630525141817511573", "114248 4 8574713502907522574", "124424 183 18273497900760743057", "12815109 37 18273214201339119522", "14123238 8 8862943878943150696", "1420 363 9655577434888188860", "14251718 22 9223228546556166877", "14251731 8 18334574641986020622", "15242439 84 18409448102450858090", "15531645 54 18413108346589704469", "17834072 8 18409448085265720686", "17834076 25 18131913754124028439", "18186145 218 17168695452996565516", "19489759 90 16056883515853038443", "20279233 1 15697725890660789790", "20621476 66 18410296895727266001", "20645477 70 18413390956049912542", "20724930 37 16415479363570230664", "20724930 69 18412826876572560425", "20767249 13 14692852497263122565", "212847 35 18410857689306339940", "22485316 2 18341046415225677250", "23218964 4 18408039597980356349", "23402539 116 17703784825911388381", "23590187 130 18040715848721635773", "42788 4 18410855468723384133", "449060 50 8358261445114583936", "474229 33 9367343738811452137" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22525, 10, -2 }, { 133, 10, -1 }, { 107, 10, -2 }, { 64, 10, -2 }, { 8, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -8, 10, -2 }, { 43, 10, -2 }, { -2, 10, -2 }, { -1, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 6, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 423205, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1376, 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, 118, 77, 100, 2, 127, 16, 67, 20, 124, 119, 53, 102, 11, 54, 28, 123, 10, 39, 47, 55, 113, 35, 112, 23, 27, 98, 128, 83, 19, 108, 9, 50, 57, 97, 31, 14, 12, 126, 5, 69, 78, 38, 109, 59, 104, 64, 7, 18, 58, 116, 13, 110, 4, 132, 46, 29, 41, 106, 91, 51, 95, 114, 6, 15, 33, 24, 36, 61, 129, 45, 49, 3, 84, 117, 73, 107, 89, 65, 131, 80, 25, 96, 85, 52, 63, 8, 81, 120, 94, 26, 111, 30, 71, 74, 103, 62, 101, 92, 134, 44, 121, 76, 115, 88, 66, 17, 21, 70, 42, 99, 133, 48, 122, 82, 43, 75, 90, 68, 86, 22, 105, 135, 60, 93, 34, 72, 87, 79, 56, 130, 32, 37, 40, 125 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 -0.49", "10 0.25", "11 0.79", "12 0.79", "2 -0.49", "3 -0.55", "4 -0.55", "9 0.25" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "3", "1 3 acceptor", "1 4 acceptor", "4 5 6 7 8 hydrophobe" } } }, count { heavy-atom 12, 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 } } }