PC-Compounds ::= { { id { id cid 54687089 }, 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 { f, o, o, 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, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 20, 20, 20, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 22, 12, 35, 13, 18, 21, 9, 13, 16, 8, 18, 34, 21, 36, 10, 14, 12, 15, 12, 13, 18, 17, 27, 19, 28, 29, 30, 31, 19, 32, 33, 21, 22, 23, 24, 25, 37, 26, 38, 26, 39, 40 }, order { single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, 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, 40 }, conformers { { x { { -47402, 10, -4 }, { 11949, 10, -4 }, { 20477, 10, -4 }, { -3145, 10, -4 }, { -23997, 10, -4 }, { 38504, 10, -4 }, { -6518, 10, -4 }, { -20128, 10, -4 }, { 43337, 10, -4 }, { 34213, 10, -4 }, { 15366, 10, -4 }, { 19847, 10, -4 }, { 24956, 10, -4 }, { 57032, 10, -4 }, { 39006, 10, -4 }, { 48073, 10, -4 }, { 61612, 10, -4 }, { 96, 10, -3 }, { 52599, 10, -4 }, { -42727, 10, -4 }, { -2811, 10, -3 }, { -51771, 10, -4 }, { -47394, 10, -4 }, { -65483, 10, -4 }, { -61106, 10, -4 }, { -70152, 10, -4 }, { 64473, 10, -4 }, { 32361, 10, -4 }, { 4309, 10, -3 }, { 55232, 10, -4 }, { 53221, 10, -4 }, { 72214, 10, -4 }, { 56106, 10, -4 }, { -2704, 10, -4 }, { 15969, 10, -4 }, { -23526, 10, -4 }, { -40664, 10, -4 }, { -72523, 10, -4 }, { -64747, 10, -4 }, { -80829, 10, -4 } }, y { { -24201, 10, -4 }, { -17631, 10, -4 }, { 29241, 10, -4 }, { 15914, 10, -4 }, { -13497, 10, -4 }, { 14742, 10, -4 }, { 3678, 10, -4 }, { 5592, 10, -4 }, { 1297, 10, -4 }, { -9282, 10, -4 }, { 6295, 10, -4 }, { -6395, 10, -4 }, { 17752, 10, -4 }, { -1622, 10, -4 }, { -22525, 10, -4 }, { 2571, 10, -3 }, { -14798, 10, -4 }, { 9226, 10, -4 }, { -25256, 10, -4 }, { -946, 10, -4 }, { -3568, 10, -4 }, { -11557, 10, -4 }, { 12165, 10, -4 }, { -9056, 10, -4 }, { 14667, 10, -4 }, { 4056, 10, -4 }, { 6218, 10, -4 }, { -31085, 10, -4 }, { 35441, 10, -4 }, { 25378, 10, -4 }, { 24869, 10, -4 }, { -16853, 10, -4 }, { -35532, 10, -4 }, { -1726, 10, -4 }, { -23443, 10, -4 }, { 13487, 10, -4 }, { 20691, 10, -4 }, { -17319, 10, -4 }, { 24878, 10, -4 }, { 6004, 10, -4 } }, z { { 613, 10, -4 }, { 3194, 10, -4 }, { 689, 10, -4 }, { 12774, 10, -4 }, { 5827, 10, -4 }, { -88, 10, -3 }, { -6747, 10, -4 }, { -6707, 10, -4 }, { -1021, 10, -4 }, { 332, 10, -4 }, { 1943, 10, -4 }, { 1874, 10, -4 }, { 538, 10, -4 }, { -2481, 10, -4 }, { 195, 10, -4 }, { -2266, 10, -4 }, { -2597, 10, -4 }, { 3373, 10, -4 }, { -1257, 10, -4 }, { -684, 10, -4 }, { -125, 10, -4 }, { -283, 10, -4 }, { -1613, 10, -4 }, { -81, 10, -3 }, { -2141, 10, -4 }, { -1739, 10, -4 }, { -3564, 10, -4 }, { 1029, 10, -4 }, { -1982, 10, -4 }, { 6007, 10, -4 }, { -11888, 10, -4 }, { -3742, 10, -4 }, { -138, 10, -3 }, { -14445, 10, -4 }, { 9867, 10, -4 }, { -12087, 10, -4 }, { -1691, 10, -4 }, { -493, 10, -4 }, { -2805, 10, -4 }, { -2136, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342757100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 811532, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 47233, 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 { "10411042 1 18194401079686882854", "10595046 47 18340486772339239997", "10835480 77 18410006680207323393", "11135609 187 18193282012777998784", "11524674 6 17203324512322807975", "11578080 2 13480288062286677774", "11719270 70 18131631158156163950", "12107183 9 18053107212076515489", "12166972 35 18335424568843670549", "12236239 1 18060138734384677881", "12516196 113 18131910451362684945", "12616971 3 17917421042925649229", "12788726 201 17489318476758230056", "13402501 40 18334859402729237879", "13533116 47 18343864432956643568", "13685833 64 18409732854915188803", "13782708 43 17967811630677942995", "14251764 18 18272373075371177785", "14341114 176 18408888447265230749", "14933364 13 18408042909948891261", "15183329 4 18409166585041471737", "15196674 1 18410011061231824579", "15361156 5 18040725796066385887", "15927050 60 17768524238269521372", "17492 89 17979071584015501558", "17844677 252 18410862049035716573", "20028762 73 18201156564352493390", "20554085 129 17915171537727871832", "20612939 158 18409171012741634888", "20645477 70 18408884040565143642", "21267235 1 18342179925909540038", "21279426 13 18408884001799733357", "221357 26 18335417941719272972", "23081809 10 17989203763874027749", "23522609 53 18120968089952937756", "23536379 177 18410856555877793201", "23559900 14 18339073891466011945", "23569943 247 17460305556478933763", "239999 70 18410575072448590246", "255183 451 17984711009298400694", "29717793 49 18059860549611288020", "3004659 81 18334575728918721154", "335352 9 18410294705552161422", "350125 39 18409729534636469692", "4073 2 18041564753461082115", "4098825 35 18334012774401748965", "4214541 1 18410292515224237709", "46194498 28 17748828536020340556", "465052 167 18273217478409995686", "5104073 3 18411419527300634081", "6695519 79 17477789221484175544", "999808 66 18040730173403185835" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48937, 10, -2 }, { 1832, 10, -2 }, { 265, 10, -2 }, { 7, 10, -1 }, { 1723, 10, -2 }, { 32, 10, -2 }, { -4, 10, -2 }, { -419, 10, -2 }, { 194, 10, -2 }, { -297, 10, -2 }, { -8, 10, -2 }, { 4, 10, -2 }, { 8, 10, -2 }, { 19, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1073373, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2641, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 5, 21, 3, 6, 9, 18, 14, 12, 7, 2, 19, 17, 4, 15, 11, 13, 10, 8, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "37", "1 -0.19", "10 0.03", "11 0.03", "12 0.05", "13 0.62", "14 -0.15", "15 -0.15", "16 0.3", "17 -0.15", "18 0.62", "19 -0.15", "2 -0.53", "20 0.09", "21 0.54", "22 0.19", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.15", "28 0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.37", "35 0.45", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.57", "6 -0.48", "7 -0.43", "8 -0.43", "9 0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "6 20 22 23 24 25 26 rings", "6 6 9 10 11 12 13 rings", "6 9 10 14 15 17 19 rings" } } }, count { heavy-atom 26, 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 14 } } }