PC-Compounds ::= { { id { id cid 44120116 }, 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 { o, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 18 }, aid2 { 14, 15, 11, 27, 13, 28, 15, 29, 16, 30, 17, 10, 12, 17, 26, 10, 17, 18, 12, 13, 19, 15, 20, 14, 21, 16, 22, 23, 24, 25, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 13, bottom 12, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 15, bottom 11, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 14, bottom 11, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 16, bottom 13, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 12, bottom 4, below 23, parity counterclockwise, 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 }, conformers { { x { { -17698, 10, -4 }, { -1797, 10, -3 }, { -24839, 10, -4 }, { -4093, 10, -4 }, { -40723, 10, -4 }, { 24627, 10, -4 }, { 385, 10, -2 }, { 9705, 10, -4 }, { 32266, 10, -4 }, { 28888, 10, -4 }, { -8916, 10, -4 }, { -1566, 10, -4 }, { -16854, 10, -4 }, { -257, 10, -2 }, { -11272, 10, -4 }, { -32689, 10, -4 }, { 22361, 10, -4 }, { 45974, 10, -4 }, { -2011, 10, -4 }, { 2347, 10, -4 }, { -9775, 10, -4 }, { -33429, 10, -4 }, { -18941, 10, -4 }, { -39092, 10, -4 }, { -25387, 10, -4 }, { 7887, 10, -4 }, { -127, 10, -2 }, { -18892, 10, -4 }, { -10475, 10, -4 }, { -45042, 10, -4 }, { 48599, 10, -4 }, { 47133, 10, -4 }, { 52682, 10, -4 } }, y { { -8623, 10, -4 }, { 25412, 10, -4 }, { 9555, 10, -4 }, { -3686, 10, -4 }, { -21818, 10, -4 }, { 19025, 10, -4 }, { -23523, 10, -4 }, { 1542, 10, -4 }, { -2156, 10, -4 }, { -16576, 10, -4 }, { 15188, 10, -4 }, { 967, 10, -3 }, { 4071, 10, -4 }, { -3517, 10, -4 }, { 1723, 10, -4 }, { -15389, 10, -4 }, { 6982, 10, -4 }, { 2119, 10, -4 }, { 19847, 10, -4 }, { 17981, 10, -4 }, { -2958, 10, -4 }, { 3045, 10, -4 }, { 8426, 10, -4 }, { -12209, 10, -4 }, { -22687, 10, -4 }, { -8215, 10, -4 }, { 32441, 10, -4 }, { 14283, 10, -4 }, { -4916, 10, -4 }, { -29354, 10, -4 }, { -152, 10, -4 }, { 12866, 10, -4 }, { -3201, 10, -4 } }, z { { -8907, 10, -4 }, { 573, 10, -4 }, { 22209, 10, -4 }, { -27432, 10, -4 }, { -1356, 10, -4 }, { -2927, 10, -4 }, { 7776, 10, -4 }, { -3408, 10, -4 }, { 2553, 10, -4 }, { 4304, 10, -4 }, { 4803, 10, -4 }, { -747, 10, -3 }, { 1179, 10, -3 }, { 1817, 10, -4 }, { -16372, 10, -4 }, { 837, 10, -3 }, { -1373, 10, -4 }, { 505, 10, -3 }, { 1193, 10, -3 }, { -13478, 10, -4 }, { 16363, 10, -4 }, { -2406, 10, -4 }, { -20458, 10, -4 }, { 16652, 10, -4 }, { 12026, 10, -4 }, { -1346, 10, -4 }, { -3596, 10, -4 }, { 28277, 10, -4 }, { -34661, 10, -4 }, { 3014, 10, -4 }, { 15426, 10, -4 }, { 342, 10, -3 }, { -1764, 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 "02A1383400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 384995, 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 { 60959, 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 { "11127187 94 14273462491509624073", "11132069 177 15482399745791548509", "12202030 40 17676762077095774030", "12596599 1 18268436741480654122", "12932764 1 17774989199052717104", "13024252 1 18040429967340802197", "13583140 156 18201144495346107472", "13764800 53 16486984950862285825", "15375462 189 18057881531544247742", "15375462 478 18059862804585052279", "16945 1 18126021385448646597", "18186145 218 13118276027335722743", "19862831 5 12179846100229903944", "200 152 18260823847280637554", "20281475 54 18187367589201724582", "20671657 53 16009030639329009047", "22445834 79 18341895199267935880", "22620623 9 16878483701537432503", "23382010 3 10665508599396424375", "23419403 2 17773577495032423649", "23559900 14 18189046650262321928", "2748010 2 16914289241913980789", "4072396 5 17632304484384488375", "7097593 13 18267595619421934048", "84936 31 17099482402940497813", "90316 7 18270696293784103209" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3144, 10, -1 }, { 705, 10, -2 }, { 216, 10, -2 }, { 161, 10, -2 }, { 545, 10, -2 }, { 31, 10, -2 }, { 65, 10, -2 }, { 401, 10, -2 }, { -232, 10, -2 }, { -17, 10, -2 }, { -4, 10, -1 }, { -108, 10, -2 }, { -1, 10, -1 }, { -69, 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 { 626026, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1828, 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, 14, 10, 16, 13, 9, 7, 18, 8, 17, 3, 6, 15, 2, 4, 5, 12, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.56", "10 -0.02", "11 0.28", "12 0.3", "13 0.28", "14 0.28", "15 0.56", "16 0.28", "17 0.69", "18 0.3", "2 -0.68", "26 0.37", "27 0.4", "28 0.4", "29 0.4", "3 -0.68", "30 0.4", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.16", "8 -0.73", "9 -0.18" } }, { 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 { 62, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 8 donor", "6 1 11 12 13 14 15 rings" } } }, count { heavy-atom 18, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }