PC-Compound ::= { id { id cid 33176 }, 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 }, element { cl, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 25 }, aid2 { 24, 16, 25, 15, 19, 41, 19, 7, 9, 11, 8, 12, 10, 13, 10, 14, 15, 19, 26, 27, 16, 28, 17, 29, 30, 31, 32, 18, 17, 33, 20, 21, 22, 34, 23, 35, 24, 36, 24, 37, 38, 39, 40 }, order { single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -61031, 10, -4 }, { 41434, 10, -4 }, { -19279, 10, -4 }, { 33737, 10, -4 }, { 17332, 10, -4 }, { 16014, 10, -4 }, { 18715, 10, -4 }, { 7125, 10, -4 }, { 3152, 10, -4 }, { -2608, 10, -4 }, { 25432, 10, -4 }, { 30412, 10, -4 }, { 7188, 10, -4 }, { -2473, 10, -4 }, { -161, 10, -2 }, { 30239, 10, -4 }, { 18816, 10, -4 }, { -27352, 10, -4 }, { 24755, 10, -4 }, { -24541, 10, -4 }, { -40072, 10, -4 }, { -35049, 10, -4 }, { -5058, 10, -3 }, { -48068, 10, -4 }, { 528, 10, -2 }, { 2332, 10, -3 }, { 3552, 10, -3 }, { 38999, 10, -4 }, { -1638, 10, -4 }, { 2478, 10, -4 }, { -13165, 10, -4 }, { -1364, 10, -4 }, { 18859, 10, -4 }, { -14577, 10, -4 }, { -42305, 10, -4 }, { -32947, 10, -4 }, { -60676, 10, -4 }, { 60768, 10, -4 }, { 50811, 10, -4 }, { 56521, 10, -4 }, { 33529, 10, -4 } }, y { { 113, 10, -4 }, { 27576, 10, -4 }, { 6784, 10, -4 }, { -38943, 10, -4 }, { -25945, 10, -4 }, { -1084, 10, -3 }, { 2178, 10, -4 }, { 9589, 10, -4 }, { -11912, 10, -4 }, { 568, 10, -4 }, { -21803, 10, -4 }, { 7902, 10, -4 }, { 23389, 10, -4 }, { -24822, 10, -4 }, { 3518, 10, -4 }, { 21607, 10, -4 }, { 29251, 10, -4 }, { 2661, 10, -4 }, { -28767, 10, -4 }, { -1025, 10, -4 }, { 56, 10, -2 }, { -1818, 10, -4 }, { 4805, 10, -4 }, { 1097, 10, -4 }, { 1924, 10, -3 }, { -28968, 10, -4 }, { -17883, 10, -4 }, { 1538, 10, -4 }, { 2948, 10, -3 }, { -28223, 10, -4 }, { -23997, 10, -4 }, { -32544, 10, -4 }, { 399, 10, -2 }, { -3369, 10, -4 }, { 8514, 10, -4 }, { -4722, 10, -4 }, { 7105, 10, -4 }, { 25613, 10, -4 }, { 11561, 10, -4 }, { 14993, 10, -4 }, { -437, 10, -2 } }, z { { -24064, 10, -4 }, { -9342, 10, -4 }, { 26591, 10, -4 }, { -7552, 10, -4 }, { -16478, 10, -4 }, { 7093, 10, -4 }, { 3522, 10, -4 }, { 5928, 10, -4 }, { 11661, 10, -4 }, { 11062, 10, -4 }, { 6124, 10, -4 }, { -1602, 10, -4 }, { 3087, 10, -4 }, { 16187, 10, -4 }, { 15018, 10, -4 }, { -4343, 10, -4 }, { -2043, 10, -4 }, { 5227, 10, -4 }, { -7191, 10, -4 }, { -7722, 10, -4 }, { 9557, 10, -4 }, { -16862, 10, -4 }, { 417, 10, -4 }, { -12793, 10, -4 }, { -11482, 10, -4 }, { 14115, 10, -4 }, { 7717, 10, -4 }, { -3275, 10, -4 }, { 4823, 10, -4 }, { 2534, 10, -3 }, { 18391, 10, -4 }, { 8508, 10, -4 }, { -4235, 10, -4 }, { -11297, 10, -4 }, { 19771, 10, -4 }, { -27125, 10, -4 }, { 3726, 10, -4 }, { -15459, 10, -4 }, { -19036, 10, -4 }, { -2095, 10, -4 }, { -16128, 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 "0000819800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 717292, 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 { 45821, 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 { "10042902 136 17130711565516688446", "105312 117 17897171427772184284", "10693767 8 18130792231263972342", "10928967 22 17056936775573042575", "11578080 2 17168155550265240854", "11725454 13 17313656169930650113", "11796584 16 15195025820130816437", "12035759 4 18059581303812229390", "12403259 415 17167581575236038569", "12553582 1 17975144136232036554", "12730499 353 17967527991701963705", "13009979 54 17559960917937918803", "13149001 5 18188791473254515482", "13257819 101 17386281107842257388", "13911987 19 18192445271064259980", "14508225 48 17976264539208305214", "15342816 4 16629946816155516273", "15475509 84 8574173672927378903", "15842332 3 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"4280585 95 18123747552664203742", "44802255 64 17608394633581866500", "46194498 28 18263067856487989279", "53917941 68 17908981351117964628", "59682541 52 18338502063746222341", "5969126 39 17906452130940440902", "633830 44 18262521382287493433", "70251023 43 18193553368283576891", "7471813 234 18268424629556237080" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4879, 10, -1 }, { 1021, 10, -2 }, { 345, 10, -2 }, { 192, 10, -2 }, { 98, 10, -1 }, { 204, 10, -2 }, { 2, 10, -2 }, { -374, 10, -2 }, { -708, 10, -2 }, { -665, 10, -2 }, { -89, 10, -2 }, { 198, 10, -2 }, { 38, 10, -2 }, { -24, 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 { 1062079, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2705, 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, 19, 12, 8, 17, 18, 16, 4, 2, 15, 13, 14, 11, 9, 6, 5, 7, 3, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "32", "1 -0.18", "10 -0.09", "11 0.32", "12 -0.15", "13 -0.15", "14 0.18", "15 0.57", "16 0.08", "17 -0.15", "18 0.09", "19 0.66", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.18", "25 0.28", "28 0.15", "29 0.15", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.65", "41 0.5", "5 -0.57", "6 0.05", "7 -0.15", "9 -0.33" } }, { 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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "3 4 5 19 anion", "5 6 7 8 9 10 rings", "6 18 20 21 22 23 24 rings", "6 7 8 12 13 16 17 rings" } } }, count { heavy-atom 25, 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 } }