PC-Compounds ::= { { id { id cid 59595337 }, 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, 40 }, element { o, o, n, 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, h, h, h }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22 }, aid2 { 18, 39, 20, 40, 4, 5, 6, 7, 10, 8, 11, 13, 23, 24, 9, 12, 9, 25, 26, 14, 27, 16, 28, 15, 29, 30, 31, 32, 15, 33, 34, 17, 35, 18, 19, 20, 21, 36, 22, 22, 37, 38 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { planar { left 11, ltop 5, lbottom 28, right 16, rtop 35, rbottom 17, 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, 36, 37, 38, 39, 40 }, conformers { { x { { -37042, 10, -4 }, { -6303, 10, -3 }, { 18985, 10, -4 }, { 31922, 10, -4 }, { 9359, 10, -4 }, { 14981, 10, -4 }, { 35625, 10, -4 }, { 12424, 10, -4 }, { 25645, 10, -4 }, { 41559, 10, -4 }, { -4463, 10, -4 }, { 4912, 10, -3 }, { 18539, 10, -4 }, { 54917, 10, -4 }, { 58689, 10, -4 }, { -14884, 10, -4 }, { -28889, 10, -4 }, { -39449, 10, -4 }, { -31498, 10, -4 }, { -52616, 10, -4 }, { -44668, 10, -4 }, { -55228, 10, -4 }, { 19714, 10, -4 }, { 4354, 10, -4 }, { 4805, 10, -4 }, { 28113, 10, -4 }, { 39441, 10, -4 }, { -6072, 10, -4 }, { 52285, 10, -4 }, { 1295, 10, -3 }, { 15861, 10, -4 }, { 2913, 10, -3 }, { 6241, 10, -3 }, { 69108, 10, -4 }, { -13093, 10, -4 }, { -23541, 10, -4 }, { -46705, 10, -4 }, { -65438, 10, -4 }, { -4558, 10, -3 }, { -7138, 10, -3 } }, y { { -21539, 10, -4 }, { -12501, 10, -4 }, { 5652, 10, -4 }, { 2055, 10, -4 }, { -2758, 10, -4 }, { 19429, 10, -4 }, { -11169, 10, -4 }, { -15839, 10, -4 }, { -20065, 10, -4 }, { 11256, 10, -4 }, { 1774, 10, -4 }, { -14888, 10, -4 }, { 29266, 10, -4 }, { 7384, 10, -4 }, { -5644, 10, -4 }, { -3739, 10, -4 }, { 733, 10, -4 }, { -829, 10, -3 }, { 14245, 10, -4 }, { -3802, 10, -4 }, { 18733, 10, -4 }, { 9709, 10, -4 }, { 22129, 10, -4 }, { 20213, 10, -4 }, { -22835, 10, -4 }, { -30322, 10, -4 }, { 21504, 10, -4 }, { 10057, 10, -4 }, { -24995, 10, -4 }, { 2692, 10, -3 }, { 39432, 10, -4 }, { 29243, 10, -4 }, { 14515, 10, -4 }, { -8618, 10, -4 }, { -1219, 10, -3 }, { 21598, 10, -4 }, { 2926, 10, -3 }, { 13346, 10, -4 }, { -26167, 10, -4 }, { -7608, 10, -4 } }, z { { -4641, 10, -4 }, { -2655, 10, -4 }, { -374, 10, -4 }, { -137, 10, -3 }, { 3634, 10, -4 }, { -3795, 10, -4 }, { 1938, 10, -4 }, { 6997, 10, -4 }, { 6142, 10, -4 }, { -5613, 10, -4 }, { 4495, 10, -4 }, { 89, 10, -3 }, { 7247, 10, -4 }, { -6594, 10, -4 }, { -3354, 10, -4 }, { -2134, 10, -4 }, { -1128, 10, -4 }, { -2412, 10, -4 }, { 1149, 10, -4 }, { -142, 10, -3 }, { 2141, 10, -4 }, { 857, 10, -4 }, { -13306, 10, -4 }, { -619, 10, -3 }, { 10316, 10, -4 }, { 8781, 10, -4 }, { -8411, 10, -4 }, { 11351, 10, -4 }, { 3364, 10, -4 }, { 16367, 10, -4 }, { 4202, 10, -4 }, { 991, 10, -3 }, { -9911, 10, -4 }, { -4138, 10, -4 }, { -8747, 10, -4 }, { 2015, 10, -4 }, { 3871, 10, -4 }, { 1642, 10, -4 }, { -524, 10, -3 }, { -1687, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "038D5A4900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 797879, 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 { 25407, 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 17748826319595545833", "10595046 47 18408886230666168199", "11524674 6 16056881360428563023", "11578080 2 12398311407485764884", "12107183 9 17617094707592018067", "12166972 35 18409735070802237568", "12236239 1 18342459214130621026", "12516196 113 18272650138910313768", "12788726 201 17774443750832636329", "13167823 11 18410572881719649311", "13862211 1 18335137558255164250", "14251764 18 18113898261109873664", "14341114 176 18410296917227943581", "14528608 73 18335423469547813806", "15183329 4 18410576158436577525", "15196674 1 18409167688378717588", "15250474 111 18338219523275827891", "15788980 27 18410576175685102971", "1601671 61 18343019952497625212", "17834072 33 18410575080368118127", "17844677 252 18342463651022125241", "18681886 176 18201431502145593850", "200 152 18342738511827918603", "20612939 158 18186806898021572484", "20645477 70 18337392643550227126", "21033648 29 17241031172353672573", "21065198 48 18336262349912562971", "21267235 1 18410860984221131923", "21641784 216 17605010125926782996", "21709351 56 18408599275485430605", "221357 26 18409727365672762381", "221490 88 18265055901880141131", "23402539 116 18342173349908356524", "23402655 69 18408885122485620970", "23522609 53 18194150501550157709", "23536379 177 18411420583493329514", "23559900 14 18339353171614175057", "3004659 81 18334579006459004222", "3411729 13 17702085058640287512", "34797466 226 17275108366456314636", "350125 39 18410855456508661593", "3545911 37 18408604760385344977", "4073 2 17895482513197423154", "4214541 1 18411699868537911493", "4340502 62 15719392828834017928", "474 4 17749393714634370437", "5104073 3 18408884031516293561", "542803 24 17967533462967968139", "543358 83 18336549326457484786", "77779 3 18409166589267886547", "9981440 41 17474381856367063568" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43603, 10, -2 }, { 147, 10, -1 }, { 233, 10, -2 }, { 76, 10, -2 }, { 778, 10, -2 }, { 72, 10, -2 }, { -3, 10, -2 }, { -179, 10, -2 }, { 223, 10, -2 }, { -31, 10, -2 }, { -31, 10, -2 }, { -26, 10, -2 }, { 4, 10, -2 }, { -78, 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 { 957504, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2359, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 15, 6, 10, 14, 13, 3, 12, 11, 2, 5, 8, 7, 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 { "33", "1 -0.53", "10 -0.15", "11 -0.18", "12 -0.15", "14 -0.15", "15 -0.15", "16 -0.18", "17 0.03", "18 0.08", "19 -0.15", "2 -0.53", "20 0.08", "21 -0.15", "22 -0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.21", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.45", "4 0.36", "40 0.45", "5 0.39", "6 0.49", "8 -0.15", "9 -0.15" } }, { 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 { "5", "1 1 donor", "1 2 donor", "6 17 18 19 20 21 22 rings", "6 3 4 5 7 8 9 rings", "6 4 7 10 12 14 15 rings" } } }, count { heavy-atom 22, 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 18 } } }