PC-Compounds ::= { { id { id cid 98356 }, 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, 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, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17 }, aid2 { 4, 11, 8, 17, 11, 5, 6, 18, 7, 19, 20, 8, 21, 22, 9, 23, 24, 10, 12, 13, 11, 25, 14, 26, 15, 27, 16, 28, 16, 29, 30, 31, 32, 33 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 18, 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 }, conformers { { x { { 13289, 10, -4 }, { 44811, 10, -4 }, { 28291, 10, -4 }, { 10726, 10, -4 }, { -3555, 10, -4 }, { 2076, 10, -3 }, { -13561, 10, -4 }, { 34527, 10, -4 }, { -27704, 10, -4 }, { 36871, 10, -4 }, { 25919, 10, -4 }, { -32926, 10, -4 }, { -35272, 10, -4 }, { -46014, 10, -4 }, { -48359, 10, -4 }, { -53729, 10, -4 }, { 45926, 10, -4 }, { 116, 10, -2 }, { -5908, 10, -4 }, { -4508, 10, -4 }, { 19105, 10, -4 }, { 19552, 10, -4 }, { -11284, 10, -4 }, { -12796, 10, -4 }, { 46883, 10, -4 }, { -26991, 10, -4 }, { -31175, 10, -4 }, { -50194, 10, -4 }, { -54367, 10, -4 }, { -63917, 10, -4 }, { 37779, 10, -4 }, { 55304, 10, -4 }, { 46308, 10, -4 } }, y { { 11965, 10, -4 }, { -1499, 10, -3 }, { 28946, 10, -4 }, { -1428, 10, -4 }, { -508, 10, -3 }, { -11219, 10, -4 }, { 5013, 10, -4 }, { -5854, 10, -4 }, { 1612, 10, -4 }, { 7253, 10, -4 }, { 16982, 10, -4 }, { 6789, 10, -4 }, { -6644, 10, -4 }, { 3641, 10, -4 }, { -9792, 10, -4 }, { -4649, 10, -4 }, { -22546, 10, -4 }, { -1236, 10, -4 }, { -15174, 10, -4 }, { -5263, 10, -4 }, { -12405, 10, -4 }, { -21021, 10, -4 }, { 15174, 10, -4 }, { 5371, 10, -4 }, { 11124, 10, -4 }, { 13236, 10, -4 }, { -10714, 10, -4 }, { 764, 10, -3 }, { -16252, 10, -4 }, { -7103, 10, -4 }, { -29807, 10, -4 }, { -28171, 10, -4 }, { -16121, 10, -4 } }, z { { -6, 10, -4 }, { 1933, 10, -4 }, { -81, 10, -3 }, { 4769, 10, -4 }, { 973, 10, -4 }, { -1204, 10, -4 }, { 6597, 10, -4 }, { 996, 10, -4 }, { 2645, 10, -4 }, { 2165, 10, -4 }, { 45, 10, -3 }, { -9116, 10, -4 }, { 10829, 10, -4 }, { -12777, 10, -4 }, { 7167, 10, -4 }, { -4636, 10, -4 }, { -9975, 10, -4 }, { 15718, 10, -4 }, { 4567, 10, -4 }, { -9966, 10, -4 }, { -11981, 10, -4 }, { 3546, 10, -4 }, { 3138, 10, -4 }, { 17542, 10, -4 }, { 3692, 10, -4 }, { -15536, 10, -4 }, { 20029, 10, -4 }, { -21968, 10, -4 }, { 13502, 10, -4 }, { -7487, 10, -4 }, { -10874, 10, -4 }, { -9533, 10, -4 }, { -18848, 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 "0001803400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 444357, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "10366900 7 17676210143285139283", "10912923 1 16845574244580664763", "11405975 8 18260828185688379745", "11471102 20 18409728469769163424", "11615757 297 18341896294500466345", "12236239 1 17561082506061203099", "12403259 415 17894349982208890301", "12616971 3 17917713509193155159", "12916754 54 18410859875950602273", "13081056 2 18186517730948202053", "13167823 11 18341890818549396327", "13760787 5 18131070450549573969", "13862211 1 18268429041158257798", "13911852 28 18054510197535796614", "13955234 65 18270961357864440096", "14350574 20 18334583438258618211", "14573314 32 17821727217339705991", "14863182 85 16343991278111886574", "15242439 84 17968094201124144691", "15477762 27 18341897368532433898", "15788980 27 17703789189286729651", "15848700 24 18341051801336251534", "15961568 22 16805887428089996252", "17349148 13 17704078373603473942", "17844677 252 18411142420290085205", "17870717 6 17894918395524547687", "1813 80 17916036672403904462", "18186145 218 18040154007128291657", "18222031 100 18271524187748862430", "19026448 4 18040996276005822929", "193927 3 18130236956031992798", "200 152 18202279195746044649", "20281475 54 17917708037325789683", "20369508 70 18260823779146912026", "20645477 56 17603862244746161413", "20645477 70 18410856564198760850", "21065201 7 17095237042843495561", "221357 26 18335415742944171325", "221490 88 18335991977015148338", "22646028 1 17775846804836514827", "22943178 12 18114465668558905531", "23402539 116 17775283824997566721", "23557571 272 17676202507260853621", "23559900 14 18260544537014982089", "23596394 208 18186796950608282843", "29717793 49 18131067113243934149", "312423 11 18271822201985260249", "3268164 11 16660630887400073551", "32948 21 17603581872563182823", "351380 180 18333725823568095345", "3545911 37 18338800129902158288", "4214541 1 18335981987374696809", "4990 188 18113616776683580338", "5104073 3 18412545388146797193", "5281201 14 18334295366075043029", "573450 72 16415761899451466275", "633830 44 18113609110525562007", "7471813 234 17917987265686874136", "77779 3 18408603690906820337", "90127 26 17967253109252268889", "9709674 26 18115312314140461099", "9971528 1 18272084972948725672" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33224, 10, -2 }, { 1213, 10, -2 }, { 193, 10, -2 }, { 98, 10, -2 }, { 539, 10, -2 }, { 65, 10, -2 }, { 11, 10, -2 }, { -388, 10, -2 }, { 189, 10, -2 }, { -335, 10, -2 }, { 26, 10, -2 }, { 86, 10, -2 }, { -14, 10, -2 }, { 107, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 695058, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1876, 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, 42, 33, 38, 2, 46, 26, 43, 35, 45, 52, 5, 37, 13, 51, 15, 39, 29, 34, 20, 40, 9, 8, 47, 44, 23, 27, 10, 48, 21, 18, 50, 24, 36, 16, 6, 32, 41, 11, 49, 22, 31, 12, 25, 17, 7, 28, 14, 3, 30, 19, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.43", "10 -0.14", "11 0.71", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.28", "2 -0.36", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 0.28", "6 0.14", "7 0.14", "8 -0.06", "9 -0.14" } }, { 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 { 46, 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 { "4", "1 2 acceptor", "1 3 acceptor", "6 1 4 6 8 10 11 rings", "6 9 12 13 14 15 16 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }