PC-Compound ::= { id { id cid 53301969 }, 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 }, element { f, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 23, 24, 24, 24 }, aid2 { 22, 16, 23, 17, 24, 5, 7, 26, 10, 11, 13, 8, 9, 11, 12, 10, 13, 14, 15, 16, 25, 27, 18, 19, 17, 28, 17, 20, 29, 21, 30, 22, 31, 22, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { -72603, 10, -4 }, { 51242, 10, -4 }, { 54345, 10, -4 }, { -2118, 10, -4 }, { -15542, 10, -4 }, { 7129, 10, -4 }, { 3212, 10, -4 }, { 16433, 10, -4 }, { -774, 10, -3 }, { -18929, 10, -4 }, { 1774, 10, -3 }, { 27615, 10, -4 }, { -5536, 10, -4 }, { -32813, 10, -4 }, { 30678, 10, -4 }, { 40375, 10, -4 }, { 41903, 10, -4 }, { -3769, 10, -3 }, { -41378, 10, -4 }, { -5113, 10, -3 }, { -54819, 10, -4 }, { -59695, 10, -4 }, { 48772, 10, -4 }, { 6055, 10, -3 }, { 25738, 10, -4 }, { 2849, 10, -4 }, { -13477, 10, -4 }, { 32152, 10, -4 }, { -31189, 10, -4 }, { -37756, 10, -4 }, { -54935, 10, -4 }, { -61491, 10, -4 }, { 43784, 10, -4 }, { 43375, 10, -4 }, { 58521, 10, -4 }, { 70405, 10, -4 }, { 61843, 10, -4 }, { 5462, 10, -3 } }, y { { -7727, 10, -4 }, { 13688, 10, -4 }, { -13643, 10, -4 }, { 19647, 10, -4 }, { 19932, 10, -4 }, { -19746, 10, -4 }, { 7157, 10, -4 }, { 2427, 10, -4 }, { -133, 10, -3 }, { 7132, 10, -4 }, { -11473, 10, -4 }, { 10951, 10, -4 }, { -14935, 10, -4 }, { 3289, 10, -4 }, { -16495, 10, -4 }, { 5536, 10, -4 }, { -8169, 10, -4 }, { -5761, 10, -4 }, { 8615, 10, -4 }, { -9482, 10, -4 }, { 4894, 10, -4 }, { -4154, 10, -4 }, { 27604, 10, -4 }, { -17958, 10, -4 }, { 21525, 10, -4 }, { 28401, 10, -4 }, { -22257, 10, -4 }, { -27182, 10, -4 }, { -9987, 10, -4 }, { 15654, 10, -4 }, { -16519, 10, -4 }, { 9033, 10, -4 }, { 29511, 10, -4 }, { 31975, 10, -4 }, { 3257, 10, -3 }, { -22006, 10, -4 }, { -955, 10, -3 }, { -25835, 10, -4 } }, z { { -77, 10, -4 }, { -155, 10, -4 }, { 368, 10, -3 }, { -2212, 10, -4 }, { -2566, 10, -4 }, { 3394, 10, -4 }, { -378, 10, -4 }, { 584, 10, -4 }, { 522, 10, -4 }, { -898, 10, -4 }, { 2515, 10, -4 }, { -315, 10, -4 }, { 2436, 10, -4 }, { -686, 10, -4 }, { 3508, 10, -4 }, { 728, 10, -4 }, { 2635, 10, -4 }, { -10114, 10, -4 }, { 895, 10, -3 }, { -9909, 10, -4 }, { 9155, 10, -4 }, { -275, 10, -4 }, { -2111, 10, -4 }, { -841, 10, -3 }, { -1808, 10, -4 }, { -3291, 10, -4 }, { 3269, 10, -4 }, { 5013, 10, -4 }, { -17739, 10, -4 }, { 16406, 10, -4 }, { -17255, 10, -4 }, { 16658, 10, -4 }, { -11675, 10, -4 }, { 6359, 10, -4 }, { -2569, 10, -4 }, { -5949, 10, -4 }, { -15299, 10, -4 }, { -13165, 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 "032D52D100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 837817, 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 { 45799, 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 { "10090160 65 18113615702888904731", "10366900 7 17604158021578820080", "10595046 47 18343582958211859353", "11578080 2 16986853874095080082", "11963148 33 18334852814445513931", "12107183 9 17551522046162026803", "12166972 35 17822014194396422076", "12236239 1 18202003231397094905", "12403259 415 18040428871897223756", "12616971 3 18201431480459533556", "13533116 47 18342176674593027024", "13685833 64 18260269668531435451", "13760787 5 18410289216024631853", "13862211 1 18335136454005554946", "14528608 73 18412545439728530412", "14787075 74 18411697703394431129", "14790565 3 18412267224753466073", "15196674 1 18410009914248774669", "17349148 13 18113337483507954024", "17492 89 18121776132320372834", "17844677 252 18409170974018565413", "1813 80 18261685783277927653", "18222031 100 16950566571330939140", "19489759 90 15140957344851542637", "200 152 18411978053501088737", "20028762 73 18343298145998944694", "21033648 29 17095511899038252421", "21150785 3 16950290602565852382", "21267235 1 18411142406967372446", "21521721 280 18339647840492652705", "21641784 216 17822587005278686165", "21792934 111 18339629075617610193", "221357 26 18411703158646442692", "22149856 69 18336844056214870489", "23035841 295 18202283593872073167", "23402539 116 18340763763116645765", "23522609 53 18125190219199193192", "23536379 177 17418094299754677418", "23559900 14 18410011074728480840", "23569943 247 17838626561005001330", "3004659 81 18408041793336405054", "335352 9 18408889555962509014", "3411729 13 16270500041181122224", "34797466 226 16200156550778343289", "350125 39 18337112259505700576", "4073 2 18114748251479358403", "4325135 7 18341894108119571516", "4340502 62 16515677866456520968", "4463277 17 18410009932082719669", "5104073 3 18411698794147202995", "59755656 215 18260832553217029882", "7495541 125 17417804067365822970" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45995, 10, -2 }, { 1544, 10, -2 }, { 215, 10, -2 }, { 82, 10, -2 }, { 767, 10, -2 }, { 62, 10, -2 }, { 4, 10, -2 }, { -236, 10, -2 }, { 76, 10, -2 }, { -307, 10, -2 }, { 13, 10, -2 }, { 48, 10, -2 }, { -1, 10, -1 }, { -56, 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 { 1037127, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2451, 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, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "30", "1 -0.19", "10 0.23", "11 0.31", "12 -0.15", "13 0.16", "14 0.05", "15 -0.15", "16 0.08", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.19", "23 0.28", "24 0.28", "25 0.15", "26 0.27", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "4 0.3", "5 -0.71", "6 -0.62", "7 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "5 4 5 7 9 10 rings", "6 14 18 19 20 21 22 rings", "6 6 7 8 9 11 13 rings", "6 8 11 12 15 16 17 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 3 } }