PC-Compounds ::= { { id { id cid 27750709 }, 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 }, element { o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 18, 18, 19, 19, 21, 21, 22, 23 }, aid2 { 8, 16, 10, 16, 20, 9, 17, 26, 17, 20, 7, 17, 35, 22, 10, 13, 11, 18, 14, 19, 20, 13, 15, 22, 24, 15, 25, 27, 28, 29, 21, 30, 23, 31, 23, 32, 33, 34 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 7, ltop -1, lbottom 6, right 22, rtop 33, rbottom 12, parity opposite, type planar } }, 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 }, conformers { { x { { -45121, 10, -4 }, { -50921, 10, -4 }, { 44515, 10, -4 }, { 15103, 10, -4 }, { 22062, 10, -4 }, { -543, 10, -4 }, { -4705, 10, -4 }, { -39453, 10, -4 }, { 28207, 10, -4 }, { -42765, 10, -4 }, { 38716, 10, -4 }, { -26356, 10, -4 }, { -31257, 10, -4 }, { -38061, 10, -4 }, { -29739, 10, -4 }, { -52376, 10, -4 }, { 12784, 10, -4 }, { 31091, 10, -4 }, { 51977, 10, -4 }, { 35351, 10, -4 }, { 44326, 10, -4 }, { -17572, 10, -4 }, { 54736, 10, -4 }, { -2873, 10, -3 }, { -40691, 10, -4 }, { 7527, 10, -4 }, { -25888, 10, -4 }, { -63012, 10, -4 }, { -48758, 10, -4 }, { 23084, 10, -4 }, { 60221, 10, -4 }, { 46524, 10, -4 }, { -22337, 10, -4 }, { 65018, 10, -4 }, { -6933, 10, -4 } }, y { { -1184, 10, -3 }, { -18649, 10, -4 }, { 21773, 10, -4 }, { -4942, 10, -4 }, { 17604, 10, -4 }, { 11796, 10, -4 }, { 24468, 10, -4 }, { -3868, 10, -4 }, { -9747, 10, -4 }, { -7758, 10, -4 }, { -66, 10, -3 }, { 13962, 10, -4 }, { 697, 10, -3 }, { -1024, 10, -4 }, { 9987, 10, -4 }, { -2118, 10, -3 }, { 8544, 10, -4 }, { -23338, 10, -4 }, { -506, 10, -3 }, { 13762, 10, -4 }, { -27767, 10, -4 }, { 25619, 10, -4 }, { -1865, 10, -3 }, { 9922, 10, -4 }, { -4122, 10, -4 }, { -11538, 10, -4 }, { 15478, 10, -4 }, { -20624, 10, -4 }, { -31302, 10, -4 }, { -30558, 10, -4 }, { 1877, 10, -4 }, { -38341, 10, -4 }, { 35507, 10, -4 }, { -22148, 10, -4 }, { 4057, 10, -4 } }, z { { 16529, 10, -4 }, { -5848, 10, -4 }, { 3813, 10, -4 }, { -1322, 10, -4 }, { 189, 10, -3 }, { -237, 10, -4 }, { 1102, 10, -4 }, { 7067, 10, -4 }, { -1093, 10, -4 }, { -5711, 10, -4 }, { 682, 10, -4 }, { -1592, 10, -4 }, { 9464, 10, -4 }, { -16797, 10, -4 }, { -14647, 10, -4 }, { 8275, 10, -4 }, { 194, 10, -4 }, { -2585, 10, -4 }, { 967, 10, -4 }, { 2249, 10, -4 }, { -2304, 10, -4 }, { 436, 10, -4 }, { -532, 10, -4 }, { 19593, 10, -4 }, { -26847, 10, -4 }, { -2607, 10, -4 }, { -23207, 10, -4 }, { 10862, 10, -4 }, { 10417, 10, -4 }, { -3974, 10, -4 }, { 2335, 10, -4 }, { -3467, 10, -4 }, { 1386, 10, -4 }, { -322, 10, -4 }, { -1605, 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 "01A7713500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 833076, 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 { 56132, 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 { "108634 29 17968666020195985266", "10928967 22 18131069333394289326", "11405975 8 18270681939734419992", "11595378 159 14907905920842743842", "12596602 18 17060341880709180459", "12633257 1 16200429199981882197", "13103583 49 17775298174673284859", "13167823 11 18271804592808899740", "13402501 40 18334580174294859883", "13544653 18 18409731772404179677", "13941219 33 18339371764643293393", "14251757 17 18186520998912114123", "146900 427 17631731698618531528", "14950920 106 17060336353302697899", "15064981 113 14418672767276291218", "15196674 1 18411418405876520449", "15352361 1 18410012139294918211", "15510800 12 17751087027641519099", "15537594 2 18130507551650483525", "16994733 274 13684900364893727705", "17349148 13 17967820422839578904", "17492 89 18411418376038485806", "17780758 139 17845937329680642857", "17870717 6 17385438826501569775", "19377110 9 17632291307081965904", "193927 3 18342181025025464110", "20028762 73 18272929419133148726", "20645477 70 18335421275194026560", "21033650 10 16515960350851273077", "221490 88 18411136892714602564", "22393880 68 17895464830700624115", "23424784 1240 18270972219705505670", "23559900 14 18336254661436300012", "312423 11 18341342110602098468", "314194 84 18270960270984480053", "329604 57 18334580139786980046", "4073 2 18334857178141725152", "46194498 28 17532087379219464949", "5104073 3 18272084955531824608", "5365585 94 18260557709943871435", "6431902 208 18411134710518048206", "7970288 3 18340485685739388047", "9709674 26 18334298668894181752" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4358, 10, -1 }, { 1385, 10, -2 }, { 297, 10, -2 }, { 106, 10, -2 }, { 161, 10, -2 }, { 6, 10, -2 }, { 13, 10, -2 }, { 881, 10, -2 }, { -65, 10, -2 }, { 99, 10, -2 }, { -19, 10, -2 }, { -168, 10, -2 }, { 15, 10, -2 }, { 11, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 975653, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2281, 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 { 1, 62, 58, 30, 87, 64, 53, 68, 37, 12, 63, 10, 61, 69, 57, 71, 20, 72, 11, 65, 55, 29, 86, 74, 14, 90, 7, 33, 73, 49, 89, 31, 50, 32, 8, 35, 38, 48, 85, 88, 41, 70, 80, 21, 42, 77, 67, 9, 28, 5, 22, 47, 15, 6, 16, 66, 24, 75, 36, 52, 23, 17, 84, 18, 76, 51, 82, 45, 44, 43, 46, 78, 26, 79, 34, 59, 27, 13, 60, 2, 83, 81, 25, 19, 56, 3, 4, 54, 39, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.36", "10 0.08", "11 0.09", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.56", "17 0.55", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.69", "21 -0.15", "22 0.3", "23 -0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.06", "34 0.15", "35 0.4", "4 -0.55", "5 -0.66", "6 -0.41", "7 -0.49", "8 0.08", "9 0.1" } }, { 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 { 36, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 acceptor", "5 1 2 8 10 16 rings", "6 4 5 9 11 17 20 rings", "6 8 10 12 13 14 15 rings", "6 9 11 18 19 21 23 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }