PC-Compounds ::= { { id { id cid 5389477 }, 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, 46, 47, 48 }, element { 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 16, 16, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 14, 15, 17, 22, 25, 8, 14, 15, 15, 17, 37, 18, 20, 40, 9, 10, 26, 11, 27, 28, 12, 29, 30, 13, 31, 32, 13, 33, 34, 35, 36, 16, 17, 18, 19, 21, 38, 39, 22, 41, 42, 43, 44, 45, 23, 24, 46, 25, 47, 48 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 16, ltop 14, lbottom 17, right 18, rtop 7, rbottom 19, 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, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 11642, 10, -4 }, { 29234, 10, -4 }, { -15444, 10, -4 }, { -41509, 10, -4 }, { 20937, 10, -4 }, { 7018, 10, -4 }, { -25901, 10, -4 }, { 33874, 10, -4 }, { 38649, 10, -4 }, { 44002, 10, -4 }, { 52566, 10, -4 }, { 57916, 10, -4 }, { 62642, 10, -4 }, { 10347, 10, -4 }, { 19779, 10, -4 }, { -2794, 10, -4 }, { -4644, 10, -4 }, { -13449, 10, -4 }, { -12077, 10, -4 }, { -38054, 10, -4 }, { -14452, 10, -4 }, { -47, 10, -1 }, { -59665, 10, -4 }, { -62487, 10, -4 }, { -51129, 10, -4 }, { 33279, 10, -4 }, { 39009, 10, -4 }, { 31594, 10, -4 }, { 40702, 10, -4 }, { 44969, 10, -4 }, { 55943, 10, -4 }, { 52096, 10, -4 }, { 57762, 10, -4 }, { 65041, 10, -4 }, { 72331, 10, -4 }, { 6418, 10, -3 }, { 6192, 10, -4 }, { -3587, 10, -4 }, { -2007, 10, -3 }, { -26743, 10, -4 }, { -43388, 10, -4 }, { -36918, 10, -4 }, { -5575, 10, -4 }, { -16631, 10, -4 }, { -22683, 10, -4 }, { -66214, 10, -4 }, { -71652, 10, -4 }, { -48431, 10, -4 } }, y { { 19415, 10, -4 }, { -23857, 10, -4 }, { -18839, 10, -4 }, { -2261, 10, -4 }, { -1968, 10, -4 }, { -20818, 10, -4 }, { 4261, 10, -4 }, { 3583, 10, -4 }, { -1283, 10, -4 }, { 179, 10, -4 }, { 4041, 10, -4 }, { 5485, 10, -4 }, { 653, 10, -4 }, { 7214, 10, -4 }, { -16038, 10, -4 }, { 1009, 10, -4 }, { -13616, 10, -4 }, { 8965, 10, -4 }, { 23979, 10, -4 }, { 10979, 10, -4 }, { 28833, 10, -4 }, { 2192, 10, -4 }, { -2137, 10, -4 }, { -10106, 10, -4 }, { -9865, 10, -4 }, { 14524, 10, -4 }, { -12195, 10, -4 }, { 2007, 10, -4 }, { 4515, 10, -4 }, { -10563, 10, -4 }, { -14, 10, -3 }, { 14926, 10, -4 }, { 16454, 10, -4 }, { 2317, 10, -4 }, { 519, 10, -3 }, { -10204, 10, -4 }, { -30909, 10, -4 }, { 28635, 10, -4 }, { 28467, 10, -4 }, { -5398, 10, -4 }, { 13516, 10, -4 }, { 20414, 10, -4 }, { 27369, 10, -4 }, { 39567, 10, -4 }, { 23758, 10, -4 }, { 14, 10, -4 }, { -15367, 10, -4 }, { -14345, 10, -4 } }, z { { -2355, 10, -4 }, { -1484, 10, -4 }, { -10338, 10, -4 }, { 12116, 10, -4 }, { -1474, 10, -4 }, { -5808, 10, -4 }, { -11347, 10, -4 }, { 1694, 10, -4 }, { 15401, 10, -4 }, { -9265, 10, -4 }, { 1872, 10, -3 }, { -5912, 10, -4 }, { 7771, 10, -4 }, { -3252, 10, -4 }, { -2797, 10, -4 }, { -6408, 10, -4 }, { -7747, 10, -4 }, { -8138, 10, -4 }, { -6874, 10, -4 }, { -7636, 10, -4 }, { 7368, 10, -4 }, { 697, 10, -4 }, { -113, 10, -3 }, { 10221, 10, -4 }, { 17975, 10, -4 }, { 2221, 10, -4 }, { 16111, 10, -4 }, { 23136, 10, -4 }, { -18792, 10, -4 }, { -11046, 10, -4 }, { 2827, 10, -3 }, { 2, 10, 0 }, { -6045, 10, -4 }, { -13613, 10, -4 }, { 10142, 10, -4 }, { 7468, 10, -4 }, { -6705, 10, -4 }, { -11924, 10, -4 }, { -12984, 10, -4 }, { -14297, 10, -4 }, { -16883, 10, -4 }, { -2287, 10, -4 }, { 13604, 10, -4 }, { 7332, 10, -4 }, { 12468, 10, -4 }, { -9448, 10, -4 }, { 12469, 10, -4 }, { 27428, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00523CA500000001" }, { 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 { 616669, 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 { 55821, 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 18335695079412102168", "10693767 8 11747200386192208857", "1100329 8 18268710682794122261", "11488393 25 17629212515225911790", "11646440 116 18131070446133658024", "11796584 16 16949998124067286019", "11963148 33 18187359956544856130", "12035758 1 18341611559316498010", "12236239 1 17676485021920187364", "12553582 1 18340477932821823996", "12596602 18 17603580812233989512", "12730499 353 18060704974979620886", "12916748 109 18342458123910716732", "13140716 1 18196646513388052304", "13533116 47 17203618043193401822", "13540713 4 18124594180574175908", "13583140 156 17241304920251343573", "13782708 43 14201664318334972992", "14787075 74 18114186371162411507", "14790565 3 18194689386996394588", "14955137 171 18408890654778213676", "15183329 4 10015588306889135351", "15927050 60 17618513515631813380", "17834072 8 9439402432460773451", "18608769 82 18412829114256238238", "18785283 64 18263083390926379548", "200 152 12612750216211544175", "20028762 73 18129381665299345967", "20261772 1 18341894108309540479", "21033648 29 17987783151437369913", "21267235 1 18409169875366300078", "21623969 137 18408605859353829194", "21637258 2 16153697756551287025", "21781051 124 18262250966989486166", "22182313 1 18268426841406281732", "22224240 67 18202282520351814735", "23198884 109 15339119052486296519", "23402539 116 12324237248317648367", "23559900 14 17826232887083778159", "23569914 2 14617379669595857091", "23569943 247 17488188080390537294", "2838139 119 13614524039333667193", "3009799 131 8646771084361384806", "392239 28 18059570325781076881", "4015057 19 13840561673636054780", "4098825 35 14908186343969035488", "4325135 7 16660365900443810486", "439807 62 16371301047097276843", "44062 13 9367045775655875721", "465052 167 17967254212879294856", "5104073 3 18196088850333501745", "59682541 35 18337953497290180395", "59755656 520 17346878961588326614", "633830 44 13470103186856477518", "7495541 125 17603587460516432924", "8988823 20 14562533998726189198" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47607, 10, -2 }, { 146, 10, -1 }, { 217, 10, -2 }, { 139, 10, -2 }, { 162, 10, -2 }, { 52, 10, -2 }, { -57, 10, -2 }, { -221, 10, -2 }, { -593, 10, -2 }, { 75, 10, -2 }, { 2, 10, -1 }, { -11, 10, -2 }, { -13, 10, -2 }, { 86, 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 { 1013929, 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 { 2612, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 26, 5, 24, 8, 27, 32, 22, 9, 12, 25, 17, 20, 4, 18, 21, 13, 3, 19, 7, 31, 23, 11, 10, 29, 15, 30, 16, 28, 2, 14 } } } } }, 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 -0.57", "14 0.62", "15 0.69", "16 0.03", "17 0.62", "18 -0.04", "19 0.14", "2 -0.57", "20 0.55", "22 -0.04", "23 -0.15", "24 -0.15", "25 -0.01", "3 -0.57", "37 0.37", "4 -0.28", "40 0.4", "46 0.15", "47 0.15", "48 0.15", "5 -0.42", "6 -0.49", "7 -0.87", "8 0.3" } }, { 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 { 66, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "5 4 22 23 24 25 rings", "6 5 6 14 15 16 17 rings", "6 8 9 10 11 12 13 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 8 } } }