PC-Compounds ::= { { id { id cid 10851763 }, 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 }, element { s, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 4, 5, 6, 6, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 2, 3, 8, 16, 5, 9, 14, 7, 7, 14, 10, 11, 12, 13, 12, 22, 13, 23, 24, 25, 15, 17, 18, 26, 27, 28, 19, 29, 20, 30, 21, 31, 21, 32, 33 }, order { double, double, single, single, single, single, single, double, single, double, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 43002, 10, -4 }, { 501, 10, -2 }, { 42167, 10, -4 }, { -11733, 10, -4 }, { -13848, 10, -4 }, { -33292, 10, -4 }, { -27051, 10, -4 }, { 26856, 10, -4 }, { 1124, 10, -4 }, { 1648, 10, -3 }, { 2433, 10, -3 }, { 3579, 10, -4 }, { 11428, 10, -4 }, { -23628, 10, -4 }, { -2517, 10, -3 }, { 50497, 10, -4 }, { -25817, 10, -4 }, { -2602, 10, -3 }, { -27318, 10, -4 }, { -27518, 10, -4 }, { -28168, 10, -4 }, { 18315, 10, -4 }, { 32266, 10, -4 }, { -3391, 10, -4 }, { 9742, 10, -4 }, { 44803, 10, -4 }, { 50581, 10, -4 }, { 6073, 10, -3 }, { -25311, 10, -4 }, { -25527, 10, -4 }, { -27852, 10, -4 }, { -28178, 10, -4 }, { -2934, 10, -3 } }, y { { -6233, 10, -4 }, { 46, 10, -4 }, { -20756, 10, -4 }, { 1622, 10, -3 }, { 29438, 10, -4 }, { 18538, 10, -4 }, { 30796, 10, -4 }, { 393, 10, -4 }, { 10946, 10, -4 }, { -6929, 10, -4 }, { 13007, 10, -4 }, { -1637, 10, -4 }, { 18297, 10, -4 }, { 9665, 10, -4 }, { -4662, 10, -4 }, { -703, 10, -4 }, { -12179, 10, -4 }, { -10998, 10, -4 }, { -26031, 10, -4 }, { -24851, 10, -4 }, { -32367, 10, -4 }, { -16618, 10, -4 }, { 18905, 10, -4 }, { -7355, 10, -4 }, { 28113, 10, -4 }, { -4657, 10, -4 }, { 10212, 10, -4 }, { -4507, 10, -4 }, { -7391, 10, -4 }, { -5279, 10, -4 }, { -3188, 10, -3 }, { -29786, 10, -4 }, { -43151, 10, -4 } }, z { { 947, 10, -4 }, { 12001, 10, -4 }, { 213, 10, -4 }, { -671, 10, -4 }, { -1339, 10, -4 }, { -966, 10, -4 }, { -1522, 10, -4 }, { 466, 10, -4 }, { -291, 10, -4 }, { -5306, 10, -4 }, { 586, 10, -3 }, { -5686, 10, -4 }, { 548, 10, -3 }, { -45, 10, -3 }, { 247, 10, -4 }, { -14204, 10, -4 }, { -11486, 10, -4 }, { 12644, 10, -4 }, { -10821, 10, -4 }, { 13308, 10, -4 }, { 1575, 10, -4 }, { -987, 10, -3 }, { 10361, 10, -4 }, { -11492, 10, -4 }, { 9834, 10, -4 }, { -22637, 10, -4 }, { -14347, 10, -4 }, { -14509, 10, -4 }, { -21242, 10, -4 }, { 2188, 10, -3 }, { -19956, 10, -4 }, { 22961, 10, -4 }, { 2093, 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 "00A595B300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 615644, 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 { 30465, 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 { "10319926 262 18197754688866841506", "10616163 171 18410577271181708590", "107951 10 17678751037738057955", "10906281 52 18129676196591273653", "11370993 144 17346050990941545410", "11552529 35 17846501481977383130", "11578080 2 17202462563551055129", "12363563 72 18192432089582404547", "12500047 106 18265046946894499204", "12553582 1 18265904729183672534", "12616971 3 17023188189464928284", "12633257 1 17774181087791517963", "12714826 92 18342750619193123728", "13004483 165 18127960013801633719", "13140716 1 18341054120138764545", "13257819 101 16372686212642015805", "13544653 18 18191584374633152583", "13583140 156 13542474158814805646", "13760787 19 18188779349241534460", "13911987 19 17109591420458316837", "14790565 3 17908430151536169544", "14844126 61 18409438198283219459", "14965852 173 18410854356458911684", "15042514 8 18409172112885856257", "15422964 175 17976819019290637307", "18927931 339 18411983568265828046", "20281475 54 18261109665065591350", "221490 88 18340490070969062360", "2306618 200 18060703900931581819", "23557571 272 18200888292025460404", "23558518 356 18114748238810837976", "23559900 14 18338786927046525064", "23728640 28 18337389332030033499", "3084891 72 17908418061149944481", "5104073 3 18342168961021440992", "5309563 4 18120942973110843227", "5364581 5 18269816766608553040", "559249 180 18118678816965657058", "633830 44 17023478438985900208", "81228 2 18336538413373314713", "8809292 202 18411418380085611249", "9709674 26 18342175523198900542" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40436, 10, -2 }, { 877, 10, -2 }, { 341, 10, -2 }, { 112, 10, -2 }, { 1085, 10, -2 }, { 68, 10, -2 }, { 2, 10, -2 }, { -427, 10, -2 }, { -4, 10, -2 }, { -406, 10, -2 }, { 4, 10, -2 }, { 3, 10, -2 }, { -5, 10, -1 }, { 45, 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 { 872073, 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 { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 8, 4, 1, 7, 3, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 1.2", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.13", "15 0.05", "16 0.11", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 0.59", "5 -0.42", "6 -0.34", "8 -0.01", "9 -0.02" } }, { 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 { 3, 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 2 acceptor", "1 3 acceptor", "3 4 6 14 cation", "5 4 5 6 7 14 rings", "6 15 17 18 19 20 21 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 21, 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 } } }