PC-Compounds ::= { { id { id cid 53299662 }, 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, 41 }, element { o, n, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 15, 3, 8, 13, 5, 35, 5, 13, 14, 16, 15, 17, 9, 10, 26, 11, 27, 28, 12, 29, 30, 12, 31, 32, 33, 34, 14, 15, 17, 19, 21, 19, 20, 22, 36, 21, 23, 37, 24, 38, 25, 39, 25, 40, 41 }, order { double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 13, ltop 2, lbottom 4, right 14, rtop 6, rbottom 15, parity same, 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, 41 }, conformers { { x { { -17769, 10, -4 }, { -32568, 10, -4 }, { -4134, 10, -3 }, { -22161, 10, -4 }, { -34676, 10, -4 }, { 2814, 10, -4 }, { 4829, 10, -4 }, { -36808, 10, -4 }, { -51918, 10, -4 }, { -31568, 10, -4 }, { -54303, 10, -4 }, { -41255, 10, -4 }, { -20427, 10, -4 }, { -8336, 10, -4 }, { -7661, 10, -4 }, { 14245, 10, -4 }, { 15327, 10, -4 }, { 38521, 10, -4 }, { 267, 10, -2 }, { 39577, 10, -4 }, { 28763, 10, -4 }, { 50805, 10, -4 }, { 52854, 10, -4 }, { 62659, 10, -4 }, { 63698, 10, -4 }, { -3592, 10, -3 }, { -57882, 10, -4 }, { -55154, 10, -4 }, { -32343, 10, -4 }, { -21616, 10, -4 }, { -62605, 10, -4 }, { -57022, 10, -4 }, { -37355, 10, -4 }, { -4275, 10, -3 }, { -50379, 10, -4 }, { 25787, 10, -4 }, { 29399, 10, -4 }, { 50267, 10, -4 }, { 53868, 10, -4 }, { 71821, 10, -4 }, { 7358, 10, -3 } }, y { { 1658, 10, -3 }, { -4412, 10, -4 }, { -1458, 10, -3 }, { -23834, 10, -4 }, { -26387, 10, -4 }, { -11926, 10, -4 }, { 15738, 10, -4 }, { 9335, 10, -4 }, { 10144, 10, -4 }, { 15107, 10, -4 }, { 6818, 10, -4 }, { 10065, 10, -4 }, { -10314, 10, -4 }, { -4559, 10, -4 }, { 10084, 10, -4 }, { -591, 10, -3 }, { 8705, 10, -4 }, { -6987, 10, -4 }, { -13335, 10, -4 }, { 7443, 10, -4 }, { 14885, 10, -4 }, { -14404, 10, -4 }, { 13623, 10, -4 }, { -8049, 10, -4 }, { 617, 10, -3 }, { 14879, 10, -4 }, { 4001, 10, -4 }, { 20516, 10, -4 }, { 26071, 10, -4 }, { 12637, 10, -4 }, { 12757, 10, -4 }, { -3684, 10, -4 }, { 999, 10, -4 }, { 17525, 10, -4 }, { -14984, 10, -4 }, { -23949, 10, -4 }, { 25511, 10, -4 }, { -25031, 10, -4 }, { 24228, 10, -4 }, { -13435, 10, -4 }, { 10636, 10, -4 } }, z { { -9037, 10, -4 }, { -6047, 10, -4 }, { -3657, 10, -4 }, { -1172, 10, -4 }, { -1381, 10, -4 }, { -776, 10, -4 }, { -6247, 10, -4 }, { -4449, 10, -4 }, { -2661, 10, -4 }, { 8644, 10, -4 }, { 1205, 10, -3 }, { 1932, 10, -3 }, { -3769, 10, -4 }, { -3575, 10, -4 }, { -6525, 10, -4 }, { -701, 10, -4 }, { -3587, 10, -4 }, { 2319, 10, -4 }, { 2263, 10, -4 }, { -53, 10, -3 }, { -3309, 10, -4 }, { 5265, 10, -4 }, { -272, 10, -4 }, { 5321, 10, -4 }, { 2514, 10, -4 }, { -13913, 10, -4 }, { -9469, 10, -4 }, { -4341, 10, -4 }, { 8363, 10, -4 }, { 12395, 10, -4 }, { 16032, 10, -4 }, { 13522, 10, -4 }, { 24098, 10, -4 }, { 27194, 10, -4 }, { -8176, 10, -4 }, { 4344, 10, -4 }, { -5423, 10, -4 }, { 7392, 10, -4 }, { -2339, 10, -4 }, { 7487, 10, -4 }, { 2734, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D49CE00000002" }, { 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 { 1424557, 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 { 45793, 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 { "10 15 18040713684781220768", "10366900 7 17489579048445387937", "10906281 52 18262534658031619398", "11089746 13 17489580169395052264", "11315181 36 18060415841416623649", "11405975 8 18342737450965910176", "12107183 9 17835238944177353514", "12236239 1 18342174466315016704", "12616971 3 17821451287413642572", "12633257 1 18412266125009586796", "12788726 201 17345759568556937849", "13140716 1 18409452526267185865", "13583140 156 15482382118808195551", "14251764 18 18341613737250006135", "14341114 176 18409450254778222932", "14790565 3 18409168848584240692", "14849402 71 18270961375488245984", "15183329 4 18411981347809570022", "15196674 1 18408600392408860374", "15238133 3 17560808688489449104", "15537594 2 17967813821548925610", "15788980 27 17748544835939067172", "1601671 61 18343865515826290140", "17857418 61 18408316696796842636", "17980427 23 18130791178791379541", "1813 80 17095528374706873374", "19141452 34 18409166618879074606", "19489759 90 17060337409737759305", "21033648 29 16916773107247642546", "21130935 74 18341606028417427498", "21236236 1 18413105095605773887", "21267235 1 18335142037236296798", "21421861 104 17969212340357796290", "23402539 116 18411974784577270182", "23522609 53 18190488046246796836", "23559900 14 18270669973955377384", "25147074 1 18264215870759432565", "335352 9 18408600348952811693", "34797466 226 16988287589949495636", "350125 39 18409446994861407924", "3545911 37 18412544305730492220", "3633792 109 18268702819605938733", "3680242 22 18187355499037994866", "4073 2 18114465660549687474", "4214541 1 18410571803450600142", "5104073 3 18410569626350535650", "542803 24 17775565325770578136", "7226269 152 17845937334055225233" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47873, 10, -2 }, { 1444, 10, -2 }, { 21, 10, -1 }, { 98, 10, -2 }, { 96, 10, -1 }, { 84, 10, -2 }, { -34, 10, -2 }, { -12, 10, -1 }, { -366, 10, -2 }, { -95, 10, -2 }, { 12, 10, -2 }, { -104, 10, -2 }, { -28, 10, -2 }, { -102, 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 { 108563, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2477, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 1 } } } } }, 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 { "26", "1 -0.57", "13 0.27", "14 0.19", "15 0.77", "16 0.44", "17 0.44", "19 -0.14", "2 -0.49", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.29", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.17", "40 0.15", "41 0.15", "5 -0.06", "6 -0.62", "7 -0.66", "8 0.37" } }, { 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 { 24, 10, -1 } }, { 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 1 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "5 2 3 4 5 13 rings", "5 8 9 10 11 12 rings", "6 16 17 18 19 20 21 rings", "6 18 20 22 23 24 25 rings", "6 6 7 14 15 16 17 rings" } } }, count { heavy-atom 25, 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 6 } } }