PC-Compounds ::= { { id { id cid 57397518 }, 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, 42, 43, 44, 45 }, element { o, o, n, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 19, 20, 21, 21, 23, 23, 23, 24, 24, 24 }, aid2 { 19, 23, 22, 24, 8, 17, 5, 16, 20, 7, 9, 10, 25, 8, 26, 27, 14, 28, 29, 30, 31, 32, 33, 12, 15, 17, 13, 20, 16, 18, 15, 34, 35, 21, 36, 19, 37, 22, 39, 22, 38, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, double, single, single, 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, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -21102, 10, -4 }, { -47006, 10, -4 }, { 30188, 10, -4 }, { -30102, 10, -4 }, { -19688, 10, -4 }, { 52506, 10, -4 }, { 50258, 10, -4 }, { 35919, 10, -4 }, { 6746, 10, -3 }, { 46389, 10, -4 }, { 97, 10, -2 }, { -422, 10, -3 }, { -14808, 10, -4 }, { 29303, 10, -4 }, { 15945, 10, -4 }, { -27888, 10, -4 }, { 17193, 10, -4 }, { -12629, 10, -4 }, { -23383, 10, -4 }, { -7106, 10, -4 }, { -3849, 10, -3 }, { -36333, 10, -4 }, { -19349, 10, -4 }, { -52755, 10, -4 }, { 47704, 10, -4 }, { 55226, 10, -4 }, { 55266, 10, -4 }, { 69128, 10, -4 }, { 71949, 10, -4 }, { 7277, 10, -3 }, { 48804, 10, -4 }, { 35475, 10, -4 }, { 50181, 10, -4 }, { 34252, 10, -4 }, { 10538, 10, -4 }, { 12914, 10, -4 }, { -2618, 10, -4 }, { -48691, 10, -4 }, { 589, 10, -4 }, { -1769, 10, -3 }, { -10622, 10, -4 }, { -283, 10, -2 }, { -61095, 10, -4 }, { -56575, 10, -4 }, { -45399, 10, -4 } }, y { { -28335, 10, -4 }, { -18486, 10, -4 }, { 637, 10, -3 }, { 2598, 10, -3 }, { 34857, 10, -4 }, { -14032, 10, -4 }, { 126, 10, -3 }, { 5381, 10, -4 }, { -17174, 10, -4 }, { -21375, 10, -4 }, { 12861, 10, -4 }, { 16809, 10, -4 }, { 7728, 10, -4 }, { 7927, 10, -4 }, { 11733, 10, -4 }, { 12764, 10, -4 }, { 10095, 10, -4 }, { -6113, 10, -4 }, { -14957, 10, -4 }, { 30237, 10, -4 }, { 3737, 10, -4 }, { -1002, 10, -3 }, { -35601, 10, -4 }, { -21645, 10, -4 }, { -17805, 10, -4 }, { 5138, 10, -4 }, { 6188, 10, -4 }, { -2795, 10, -3 }, { -12269, 10, -4 }, { -13746, 10, -4 }, { -32055, 10, -4 }, { -20576, 10, -4 }, { -17408, 10, -4 }, { 6995, 10, -4 }, { 13773, 10, -4 }, { 10779, 10, -4 }, { -10279, 10, -4 }, { 746, 10, -3 }, { 37883, 10, -4 }, { -46114, 10, -4 }, { -3188, 10, -3 }, { -34861, 10, -4 }, { -28522, 10, -4 }, { -126, 10, -2 }, { -26544, 10, -4 } }, z { { 1726, 10, -4 }, { -349, 10, -4 }, { -10584, 10, -4 }, { -2535, 10, -4 }, { -26, 10, -2 }, { 284, 10, -3 }, { 1957, 10, -4 }, { 162, 10, -3 }, { 3712, 10, -4 }, { -9118, 10, -4 }, { 489, 10, -4 }, { -528, 10, -4 }, { -458, 10, -4 }, { 13525, 10, -4 }, { 12863, 10, -4 }, { -1499, 10, -4 }, { -10831, 10, -4 }, { 619, 10, -4 }, { 667, 10, -4 }, { -1614, 10, -4 }, { -1431, 10, -4 }, { -361, 10, -4 }, { -10428, 10, -4 }, { 12318, 10, -4 }, { 11961, 10, -4 }, { -7041, 10, -4 }, { 10396, 10, -4 }, { 4731, 10, -4 }, { 12413, 10, -4 }, { -5233, 10, -4 }, { -8741, 10, -4 }, { -9165, 10, -4 }, { -18597, 10, -4 }, { 23132, 10, -4 }, { 22072, 10, -4 }, { -20792, 10, -4 }, { 1447, 10, -4 }, { -2239, 10, -4 }, { -1736, 10, -4 }, { -7924, 10, -4 }, { -15889, 10, -4 }, { -16684, 10, -4 }, { 10674, 10, -4 }, { 17156, 10, -4 }, { 18775, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BD10E00000001" }, { 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 { 944167, 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 { 35557, 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 { "10595046 47 18261117379217485660", "10616163 171 18409446947437244162", "10693767 8 17911781773059269535", "11552529 35 17487614371174078066", "117089 54 18115885146476956298", "11796584 16 18267300924920871472", "11809386 21 18115019706692817994", "12236239 1 17676487254675641508", "12422481 6 18127716884250594627", "12553582 1 18192705863877581531", "12633257 1 16701741656625748814", "12760667 363 18341891900575102287", "12788726 201 18335434503018428564", "13140716 1 17907862056902082251", "13402501 40 18272653415976012238", "13551218 46 18341055198228640867", "13583140 156 17917413329813562936", "14251751 18 18411418376529154746", "14251764 30 18043825383970511091", "14420673 8 18122627150531602286", "14790565 3 17188413763991374216", "14866123 147 18411423874124113297", "15042514 8 18408326575406720433", "15230672 131 17759241800457852970", "15927050 60 17981885234296782605", "16752209 62 18261656148135557233", "17492 89 18335422387400684420", "1813 80 17676202498575694404", "19141452 34 18057889237248677527", "19784866 135 18410855464439051120", "20403669 9 18342181072439435494", "21267235 1 18334581260594154747", "23559900 14 18412534415107157592", "3004659 81 17968092049456214742", "335352 9 18409728452943040813", "3882209 13 17262678546482303630", "397830 11 18201137924937168954", "4214541 1 18338233757108040032", "463206 1 18265051516877423946", "465052 167 18118416274558358147", "5104073 3 18272650130478849784", "559249 180 18261670364144822258", "56633871 153 18269560618864244347", "59755656 215 18264482902209337527", "59755656 520 18123466073545733893", "6138700 20 18410007733138773831", "6437827 68 18267019454092006658", "7970288 3 18264488571366643563", "9709674 26 18342457006960549252" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46723, 10, -2 }, { 1207, 10, -2 }, { 38, 10, -1 }, { 101, 10, -2 }, { 131, 10, -1 }, { 51, 10, -2 }, { -11, 10, -2 }, { 947, 10, -2 }, { -17, 10, -1 }, { -341, 10, -2 }, { 61, 10, -2 }, { 3, 10, -1 }, { 15, 10, -2 }, { 81, 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 { 1008531, 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 { 2572, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 10, 11, 9, 12, 13, 3, 6, 5, 2, 7, 4 } } } } }, 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 { "24", "1 -0.36", "14 -0.15", "15 -0.15", "16 0.31", "17 0.16", "18 -0.15", "19 0.08", "2 -0.36", "20 0.16", "21 -0.15", "22 0.08", "23 0.28", "24 0.28", "3 -0.62", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.31", "5 -0.31", "7 0.14", "8 0.17" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "3 6 9 10 hydrophobe", "6 13 16 18 19 21 22 rings", "6 3 8 11 14 15 17 rings", "6 4 5 12 13 16 20 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 4 } } }