PC-Compounds ::= { { id { id cid 31315 }, 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 }, element { o, o, o, n, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22 }, aid2 { 7, 23, 38, 24, 39, 7, 10, 25, 6, 7, 8, 9, 10, 11, 13, 15, 14, 16, 12, 17, 26, 18, 27, 19, 28, 20, 29, 21, 30, 22, 31, 18, 32, 33, 23, 34, 24, 35, 23, 36, 24, 37 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, double, 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 }, conformers { { x { { -1006, 10, -4 }, { -45664, 10, -4 }, { 47532, 10, -4 }, { -1054, 10, -4 }, { -184, 10, -4 }, { -288, 10, -4 }, { -807, 10, -4 }, { -12213, 10, -4 }, { 12434, 10, -4 }, { -791, 10, -4 }, { -124, 10, -4 }, { -105, 10, -3 }, { -11503, 10, -4 }, { 14865, 10, -4 }, { -24154, 10, -4 }, { 21788, 10, -4 }, { -38, 10, -3 }, { -831, 10, -4 }, { -22748, 10, -4 }, { 26663, 10, -4 }, { -354, 10, -2 }, { 33587, 10, -4 }, { -34695, 10, -4 }, { 36024, 10, -4 }, { -1452, 10, -4 }, { -1, 10, -3 }, { -144, 10, -3 }, { -2548, 10, -4 }, { 7726, 10, -4 }, { -25241, 10, -4 }, { 21063, 10, -4 }, { -287, 10, -4 }, { -1041, 10, -4 }, { -22096, 10, -4 }, { 28435, 10, -4 }, { -44698, 10, -4 }, { 40897, 10, -4 }, { -43382, 10, -4 }, { 47558, 10, -4 } }, y { { -279, 10, -4 }, { -28501, 10, -4 }, { -26139, 10, -4 }, { 21115, 10, -4 }, { 2534, 10, -4 }, { 16122, 10, -4 }, { 7151, 10, -4 }, { -5675, 10, -4 }, { -5048, 10, -4 }, { 26384, 10, -4 }, { 19193, 10, -4 }, { 39751, 10, -4 }, { -15438, 10, -4 }, { -16919, 10, -4 }, { -3571, 10, -4 }, { -256, 10, -4 }, { 32653, 10, -4 }, { 42848, 10, -4 }, { -23107, 10, -4 }, { -24006, 10, -4 }, { -11241, 10, -4 }, { -7343, 10, -4 }, { -2101, 10, -3 }, { -19219, 10, -4 }, { 2679, 10, -3 }, { 11439, 10, -4 }, { 47591, 10, -4 }, { -17206, 10, -4 }, { -20931, 10, -4 }, { 4082, 10, -4 }, { 901, 10, -3 }, { 35274, 10, -4 }, { 53238, 10, -4 }, { -30634, 10, -4 }, { -33254, 10, -4 }, { -9528, 10, -4 }, { -3529, 10, -4 }, { -34756, 10, -4 }, { -34087, 10, -4 } }, z { { -28845, 10, -4 }, { 8248, 10, -4 }, { 5111, 10, -4 }, { -19301, 10, -4 }, { -4068, 10, -4 }, { 2944, 10, -4 }, { -19131, 10, -4 }, { -816, 10, -4 }, { -1635, 10, -4 }, { -6476, 10, -4 }, { 16477, 10, -4 }, { -2996, 10, -4 }, { 9114, 10, -4 }, { -8534, 10, -4 }, { -7701, 10, -4 }, { 753, 10, -3 }, { 20267, 10, -4 }, { 10605, 10, -4 }, { 12162, 10, -4 }, { -6269, 10, -4 }, { -4654, 10, -4 }, { 9796, 10, -4 }, { 5277, 10, -4 }, { 2897, 10, -4 }, { -27684, 10, -4 }, { 24069, 10, -4 }, { -10473, 10, -4 }, { 14996, 10, -4 }, { -15674, 10, -4 }, { -15326, 10, -4 }, { 13014, 10, -4 }, { 30814, 10, -4 }, { 13781, 10, -4 }, { 19974, 10, -4 }, { -11694, 10, -4 }, { -10011, 10, -4 }, { 16877, 10, -4 }, { 15339, 10, -4 }, { -496, 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 "00007A5300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 875296, 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 { 40684, 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 { "107951 10 17334779682602214174", "1100329 8 18265897956273597393", "11578080 2 17822556309352928829", "12082328 90 18198349460634599822", "12549972 3 17411881900730133282", "12788726 201 17980178813018292443", "13004483 165 18411417276258235754", "13134695 92 18342167925496491623", "13140716 1 18339928125410098195", "13533116 47 18048606103952793387", "13681431 1 18267038312749629786", "13955234 65 17905338668963216035", "14713325 29 18127129659321370442", "14787075 74 17839721695886470821", "14817 1 15943379890882428845", "14863182 85 16817716176103224315", "14955137 171 18054242191401705498", "15131766 46 16054307433603970666", "16945 1 18045227286574572580", "17868525 174 18339092570478775033", "17980427 23 17489592277240097977", "17980427 26 17695063701174301213", "19591789 44 17257093091514716752", "20600515 1 18260839201863165030", "20602899 9 17320961067308065214", "21120745 212 18195275285297552036", "23419403 2 17901071377950843165", "23558518 356 17765433149689294918", "23559900 14 17681269181538258031", "283562 15 18263643974732674570", "298252 57 15308631999992533420", "3380486 145 18055602196922217694", "35225 105 17620507643013252120", "3729539 64 17830759890636973516", "394222 165 17268930360748407939", "404807 78 17679019297924078845", "4340502 62 17045990720126786401", "495365 180 17908144631374784627", "497634 4 18116438042834343414", "5845 1 18335717013076658266", "5895379 119 16984667946241968257", "59755656 520 17546161901159413110", "6442390 28 17474684848918436393", "6443956 14 18410578422232957003", "7364860 26 18047759487792020839", "77188 2 18411139159935004664", "81228 2 18192724336173264426", "84936 31 17908128129450758121", "9981440 41 17123055645078671146", "9999458 23 17690848177846105357" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47132, 10, -2 }, { 538, 10, -2 }, { 495, 10, -2 }, { 182, 10, -2 }, { 85, 10, -2 }, { 528, 10, -2 }, { -74, 10, -2 }, { -869, 10, -2 }, { 16, 10, -1 }, { -58, 10, -2 }, { 168, 10, -2 }, { -21, 10, -2 }, { 83, 10, -2 }, { 65, 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 { 106984, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2465, 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 "2010.05.05" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 0.12", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "39 0.45", "4 -0.55", "5 0.49", "6 -0.14", "7 0.57", "8 -0.14", "9 -0.14" } }, { 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 { 24, 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 { "8", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 donor", "5 4 5 6 7 10 rings", "6 6 10 11 12 17 18 rings", "6 8 13 15 19 21 23 rings", "6 9 14 16 20 22 24 rings" } } }, count { heavy-atom 24, 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 6 } } }