PC-Compounds ::= { { id { id cid 3745 }, 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 }, element { o, o, o, 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, 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 5, 9, 6, 7, 11, 5, 10, 11, 8, 15, 16, 22, 8, 12, 23, 13, 14, 12, 24, 13, 25, 26, 17, 18, 27, 28, 29, 30, 31, 32, 19, 33, 20, 34, 21, 35, 21, 36, 37 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, 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, 34, 35, 36, 37 }, conformers { { x { { 5897, 10, -4 }, { -41246, 10, -4 }, { 4004, 10, -4 }, { -7625, 10, -4 }, { -6259, 10, -4 }, { -43764, 10, -4 }, { -30202, 10, -4 }, { -17559, 10, -4 }, { 17299, 10, -4 }, { -20265, 10, -4 }, { 4458, 10, -4 }, { -31549, 10, -4 }, { 17288, 10, -4 }, { 29825, 10, -4 }, { -43461, 10, -4 }, { -57151, 10, -4 }, { 41722, 10, -4 }, { 29836, 10, -4 }, { 53554, 10, -4 }, { 41669, 10, -4 }, { 53527, 10, -4 }, { -36119, 10, -4 }, { -164, 10, -2 }, { -21508, 10, -4 }, { -41392, 10, -4 }, { 26204, 10, -4 }, { -45394, 10, -4 }, { -33747, 10, -4 }, { -50954, 10, -4 }, { -5945, 10, -3 }, { -57087, 10, -4 }, { -65246, 10, -4 }, { 4212, 10, -3 }, { 20759, 10, -4 }, { 6278, 10, -3 }, { 41656, 10, -4 }, { 62738, 10, -4 } }, y { { 3292, 10, -4 }, { 664, 10, -3 }, { -37023, 10, -4 }, { -16811, 10, -4 }, { -3064, 10, -4 }, { 17029, 10, -4 }, { -1052, 10, -4 }, { 4842, 10, -4 }, { -43, 10, -2 }, { -22751, 10, -4 }, { -24911, 10, -4 }, { -14818, 10, -4 }, { -17597, 10, -4 }, { 352, 10, -3 }, { 30463, 10, -4 }, { 14505, 10, -4 }, { -2349, 10, -4 }, { 16824, 10, -4 }, { 5037, 10, -4 }, { 2421, 10, -3 }, { 18316, 10, -4 }, { 17164, 10, -4 }, { 15535, 10, -4 }, { -33447, 10, -4 }, { -19423, 10, -4 }, { -23491, 10, -4 }, { 38694, 10, -4 }, { 32148, 10, -4 }, { 30801, 10, -4 }, { 22292, 10, -4 }, { 4812, 10, -4 }, { 14125, 10, -4 }, { -12592, 10, -4 }, { 21645, 10, -4 }, { 469, 10, -4 }, { 34545, 10, -4 }, { 2407, 10, -3 } }, z { { 166, 10, -3 }, { 6167, 10, -4 }, { -3908, 10, -4 }, { -77, 10, -4 }, { 1779, 10, -4 }, { -3282, 10, -4 }, { 4117, 10, -4 }, { 3884, 10, -4 }, { -483, 10, -4 }, { 152, 10, -4 }, { -2257, 10, -4 }, { 2255, 10, -4 }, { -233, 10, -3 }, { -362, 10, -4 }, { 3847, 10, -4 }, { -10049, 10, -4 }, { 4021, 10, -4 }, { -463, 10, -3 }, { 4138, 10, -4 }, { -4513, 10, -4 }, { -129, 10, -4 }, { -1117, 10, -3 }, { 5422, 10, -4 }, { -1276, 10, -4 }, { 243, 10, -3 }, { -4127, 10, -4 }, { -31, 10, -2 }, { 8602, 10, -4 }, { 11833, 10, -4 }, { -17384, 10, -4 }, { -1515, 10, -3 }, { -2678, 10, -4 }, { 763, 10, -3 }, { -8176, 10, -4 }, { 7599, 10, -4 }, { -7851, 10, -4 }, { -3, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00000EA100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 685829, 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 { 3555, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10014705 185 18408885157072089297", "10411042 1 17402894917280065230", "10498660 4 18341620334029940752", "12107183 9 18262788576561592946", "12173636 292 18267865167089990334", "12390115 104 18270137793057623441", "12403259 118 18187925144243881024", "12422481 6 17385723564894232205", "12769317 202 18268700637113906953", "13103583 49 11386370284192831461", "13540713 4 18265071171143564635", "13785724 45 17904195933085714650", "14123255 352 18408040714830368725", "14123255 52 18411139129843710213", "14508225 48 17480008040371010391", "14767858 380 18271508872158989365", "14790565 3 18337676411907598492", "14848178 96 18340768143936269673", "15042514 8 17906460178970902683", "15188451 53 14779844801387592721", "15196674 1 18410857693943899810", "17834072 32 18410013238600921548", "18222031 100 11025799850629933017", "20157964 124 18337948970864258917", "20554085 129 17916281914593518098", "20715895 44 18337669702820684945", "21033648 29 18270391810651698872", "21279426 13 18343032068991037142", "22182313 1 18197804200242884023", "23227448 37 18411138069292802061", "23402539 116 18272365416954002220", "23559900 14 18130234783353528142", "2838139 119 18261664892525682325", "335352 9 18410575051231996150", "350125 39 18267871764613184185", "394222 165 18263077738796709571", "4214541 1 18337673121946520216", "474 4 18410573942407565059", "5104073 3 18260830392911063354", "53917941 68 18200578310934042134", "59755656 215 18341055095528649686", "6327066 14 18335133194262748501", "6328613 192 18261401100483327788", "633830 44 18343021060319918590", "7064713 232 18408322220109519868", "7808743 9 18410855503083363168", "9981440 41 18408887351827206723" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41456, 10, -2 }, { 1185, 10, -2 }, { 343, 10, -2 }, { 75, 10, -2 }, { 73, 10, -2 }, { 101, 10, -2 }, { 4, 10, -2 }, { -113, 10, -1 }, { 41, 10, -2 }, { -133, 10, -2 }, { 41, 10, -2 }, { -27, 10, -2 }, { -13, 10, -2 }, { -2, 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 { 904731, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2256, 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, 4, 14, 3, 12, 10, 9, 11, 13, 7, 5, 6, 2, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.16", "10 -0.15", "11 0.47", "12 -0.15", "13 -0.14", "14 0.03", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 0.09", "5 0.08", "6 0.28", "7 0.08", "8 -0.15", "9 0.05" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "3 6 15 16 hydrophobe", "6 1 4 5 9 11 13 rings", "6 14 17 18 19 20 21 rings", "6 4 5 7 8 10 12 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 } } }