PC-Compounds ::= { { id { id cid 4767 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, element { o, o, o, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 10, 14, 10, 18, 21, 5, 6, 7, 8, 6, 9, 27, 10, 28, 29, 30, 31, 32, 33, 34, 11, 35, 12, 13, 36, 37, 38, 39, 40, 41, 15, 42, 43, 16, 17, 18, 44, 19, 45, 20, 20, 46, 47, 22, 23, 24, 48, 25, 49, 26, 50, 26, 51, 52 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 9, below 27, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 5, bottom 10, below 28, parity any, type tetrahedral } }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 1694, 10, -4 }, { 16719, 10, -4 }, { -35751, 10, -4 }, { 35969, 10, -4 }, { 25228, 10, -4 }, { 24582, 10, -4 }, { 36636, 10, -4 }, { 49403, 10, -4 }, { 28051, 10, -4 }, { 14053, 10, -4 }, { 33278, 10, -4 }, { 35549, 10, -4 }, { 37248, 10, -4 }, { -9186, 10, -4 }, { -22047, 10, -4 }, { -22892, 10, -4 }, { -33, 10, -1 }, { -34848, 10, -4 }, { -44956, 10, -4 }, { -4588, 10, -3 }, { -25324, 10, -4 }, { -20164, 10, -4 }, { -20344, 10, -4 }, { -9666, 10, -4 }, { -9846, 10, -4 }, { -4508, 10, -4 }, { 1818, 10, -3 }, { 26952, 10, -4 }, { 40248, 10, -4 }, { 43577, 10, -4 }, { 2698, 10, -3 }, { 49033, 10, -4 }, { 54609, 10, -4 }, { 55613, 10, -4 }, { 25411, 10, -4 }, { 32411, 10, -4 }, { 29898, 10, -4 }, { 46177, 10, -4 }, { 35458, 10, -4 }, { 47914, 10, -4 }, { 31564, 10, -4 }, { -9177, 10, -4 }, { -7984, 10, -4 }, { -14324, 10, -4 }, { -32415, 10, -4 }, { -53547, 10, -4 }, { -55219, 10, -4 }, { -24155, 10, -4 }, { -24486, 10, -4 }, { -553, 10, -3 }, { -5824, 10, -4 }, { 3662, 10, -4 } }, y { { 20672, 10, -4 }, { 37581, 10, -4 }, { -11579, 10, -4 }, { 13526, 10, -4 }, { 3538, 10, -4 }, { 16933, 10, -4 }, { 20659, 10, -4 }, { 10686, 10, -4 }, { -8162, 10, -4 }, { 26294, 10, -4 }, { -20003, 10, -4 }, { -30991, 10, -4 }, { -23325, 10, -4 }, { 29055, 10, -4 }, { 21494, 10, -4 }, { 8334, 10, -4 }, { 2772, 10, -3 }, { 1308, 10, -4 }, { 20694, 10, -4 }, { 7488, 10, -4 }, { -20143, 10, -4 }, { -20089, 10, -4 }, { -28536, 10, -4 }, { -28723, 10, -4 }, { -37169, 10, -4 }, { -37261, 10, -4 }, { 1472, 10, -4 }, { 17703, 10, -4 }, { 30915, 10, -4 }, { 1553, 10, -3 }, { 21029, 10, -4 }, { 7494, 10, -4 }, { 2964, 10, -4 }, { 19716, 10, -4 }, { -6949, 10, -4 }, { -28143, 10, -4 }, { -3993, 10, -3 }, { -33587, 10, -4 }, { -15095, 10, -4 }, { -2576, 10, -3 }, { -31974, 10, -4 }, { 38075, 10, -4 }, { 31928, 10, -4 }, { 3737, 10, -4 }, { 38005, 10, -4 }, { 25505, 10, -4 }, { 2063, 10, -4 }, { -13706, 10, -4 }, { -2847, 10, -3 }, { -28826, 10, -4 }, { -43815, 10, -4 }, { -43986, 10, -4 } }, z { { -2433, 10, -4 }, { 2378, 10, -4 }, { 7179, 10, -4 }, { 3328, 10, -4 }, { 686, 10, -4 }, { -5833, 10, -4 }, { 16423, 10, -4 }, { -2507, 10, -4 }, { -7849, 10, -4 }, { -1491, 10, -4 }, { -4131, 10, -4 }, { -14137, 10, -4 }, { 9975, 10, -4 }, { 1589, 10, -4 }, { -14, 10, -4 }, { 4391, 10, -4 }, { -5893, 10, -4 }, { 2897, 10, -4 }, { -7388, 10, -4 }, { -2992, 10, -4 }, { 4065, 10, -4 }, { -8768, 10, -4 }, { 13865, 10, -4 }, { -11907, 10, -4 }, { 10727, 10, -4 }, { -216, 10, -3 }, { 8685, 10, -4 }, { -16406, 10, -4 }, { 15108, 10, -4 }, { 23179, 10, -4 }, { 21583, 10, -4 }, { -1298, 10, -3 }, { 326, 10, -3 }, { -227, 10, -3 }, { -18346, 10, -4 }, { -24234, 10, -4 }, { -11304, 10, -4 }, { -14562, 10, -4 }, { 16954, 10, -4 }, { 10417, 10, -4 }, { 13551, 10, -4 }, { -4646, 10, -4 }, { 12103, 10, -4 }, { 9255, 10, -4 }, { -9345, 10, -4 }, { -11971, 10, -4 }, { -4187, 10, -4 }, { -16596, 10, -4 }, { 23902, 10, -4 }, { -2195, 10, -3 }, { 18317, 10, -4 }, { -4603, 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 "0000129F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 728916, 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 { 30447, 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 { "10616163 171 18265899253221280204", "107951 10 17385722483427415769", "11014199 57 17546447138353862974", "11370993 70 18410569565883512621", "11513181 2 18273495671615357646", "12038231 1 18266181630067393394", "12156800 1 15978003538074688695", "12422481 6 18193306120528886075", "12539773 59 16116869868009055919", "12553582 1 17833838539877872087", "12838863 1 18049420570863452199", "13122387 1 18122911923589138890", "13140716 1 18195249923019900784", "13402501 40 18267308633664695958", "14251757 5 18264510514443405044", "14466204 15 18049155575676223826", "14725015 67 18120366562723680075", "14931854 50 17833277419422699383", "16112460 7 18127986199969149104", "17093844 170 18411133598421724816", "17627616 140 17252595573234834250", "19930381 70 18121779431144587885", "20621476 13 18340205180897343542", "20764821 26 18337956670986097030", "22113638 7 18339353050843205991", "23559900 14 18411980239502844432", "3298306 158 18046617907339622997", "474144 1 17317042433916466082", "508706 21 18337393849924191638", "5309563 4 17326903275080212691", "6433294 58 18410858801924311784", "9709674 26 18410576214450812213" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51746, 10, -2 }, { 911, 10, -2 }, { 575, 10, -2 }, { 117, 10, -2 }, { 131, 10, -2 }, { 214, 10, -2 }, { -13, 10, -2 }, { -259, 10, -2 }, { 38, 10, -2 }, { 12, 10, -2 }, { -24, 10, -2 }, { 42, 10, -2 }, { 64, 10, -2 }, { 169, 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 { 1099868, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2903, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 53, 76, 45, 96, 8, 104, 114, 17, 4, 62, 60, 51, 67, 37, 38, 83, 58, 95, 101, 72, 50, 98, 112, 57, 75, 99, 94, 121, 3, 71, 29, 12, 122, 115, 110, 41, 61, 26, 11, 10, 52, 39, 56, 22, 32, 2, 19, 92, 111, 16, 27, 73, 90, 18, 7, 84, 36, 23, 30, 82, 103, 34, 20, 42, 59, 106, 13, 6, 21, 91, 66, 105, 77, 35, 15, 47, 33, 117, 43, 40, 63, 120, 102, 5, 31, 100, 78, 80, 68, 46, 55, 87, 85, 89, 25, 65, 14, 24, 108, 93, 44, 81, 48, 70, 86, 109, 28, 107, 118, 119, 49, 54, 79, 113, 69, 116, 64, 97, 74, 88 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.43", "10 0.72", "11 -0.28", "12 0.14", "13 0.14", "14 0.42", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.1", "28 0.1", "3 -0.17", "35 0.15", "4 -0.19", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.06", "50 0.15", "51 0.15", "52 0.15", "6 -0.1", "7 0.09", "8 0.09", "9 -0.19" } }, { 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 { 76, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "3 11 12 13 hydrophobe", "3 4 7 8 hydrophobe", "6 15 16 17 18 19 20 rings", "6 21 22 23 24 25 26 rings" } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }