PC-Compounds ::= { { id { id cid 46158609 }, 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, 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, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 11, 6, 11, 32, 12, 17, 39, 18, 21, 6, 7, 8, 23, 24, 25, 26, 27, 28, 29, 30, 31, 10, 11, 33, 34, 13, 14, 15, 16, 15, 35, 16, 36, 37, 38, 18, 40, 41, 19, 20, 42, 22, 43, 22, 44, 45 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, 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 { { -38133, 10, -4 }, { -49699, 10, -4 }, { 23813, 10, -4 }, { 56198, 10, -4 }, { -55958, 10, -4 }, { -59902, 10, -4 }, { -53486, 10, -4 }, { -66673, 10, -4 }, { -30119, 10, -4 }, { -15884, 10, -4 }, { -39509, 10, -4 }, { 10484, 10, -4 }, { -7017, 10, -4 }, { -11566, 10, -4 }, { 6166, 10, -4 }, { 1618, 10, -4 }, { 33415, 10, -4 }, { 46782, 10, -4 }, { 48791, 10, -4 }, { 61267, 10, -4 }, { 682, 10, -2 }, { 71212, 10, -4 }, { -46621, 10, -4 }, { -61913, 10, -4 }, { -69032, 10, -4 }, { -45125, 10, -4 }, { -50978, 10, -4 }, { -62351, 10, -4 }, { -68341, 10, -4 }, { -63623, 10, -4 }, { -76211, 10, -4 }, { -50074, 10, -4 }, { -3061, 10, -3 }, { -33563, 10, -4 }, { -10273, 10, -4 }, { -18392, 10, -4 }, { 12724, 10, -4 }, { 4855, 10, -4 }, { 26481, 10, -4 }, { 3465, 10, -3 }, { 30248, 10, -4 }, { 40967, 10, -4 }, { 63239, 10, -4 }, { 75609, 10, -4 }, { 81011, 10, -4 } }, y { { 9143, 10, -4 }, { 5425, 10, -4 }, { 809, 10, -4 }, { 6604, 10, -4 }, { -17898, 10, -4 }, { -309, 10, -3 }, { -22309, 10, -4 }, { -26754, 10, -4 }, { 19428, 10, -4 }, { 14521, 10, -4 }, { 10919, 10, -4 }, { 5417, 10, -4 }, { 19165, 10, -4 }, { 5322, 10, -4 }, { 14614, 10, -4 }, { 771, 10, -4 }, { 5149, 10, -4 }, { -1216, 10, -4 }, { -1447, 10, -3 }, { -20055, 10, -4 }, { 831, 10, -4 }, { -12326, 10, -4 }, { -19253, 10, -4 }, { -1, 10, -3 }, { -136, 10, -3 }, { -16859, 10, -4 }, { -32966, 10, -4 }, { -20717, 10, -4 }, { -23861, 10, -4 }, { -3727, 10, -3 }, { -25915, 10, -4 }, { 7368, 10, -4 }, { 29653, 10, -4 }, { 20201, 10, -4 }, { 26316, 10, -4 }, { 1613, 10, -4 }, { 18476, 10, -4 }, { -6402, 10, -4 }, { -584, 10, -3 }, { 16044, 10, -4 }, { 2584, 10, -4 }, { -20414, 10, -4 }, { -30411, 10, -4 }, { 7279, 10, -4 }, { -1647, 10, -3 } }, z { { 16339, 10, -4 }, { -3452, 10, -4 }, { -342, 10, -3 }, { -211, 10, -3 }, { 1667, 10, -4 }, { 2033, 10, -4 }, { -12763, 10, -4 }, { 8068, 10, -4 }, { -4068, 10, -4 }, { -3897, 10, -4 }, { 4264, 10, -4 }, { -3582, 10, -4 }, { 5819, 10, -4 }, { -13454, 10, -4 }, { 5977, 10, -4 }, { -13296, 10, -4 }, { 625, 10, -3 }, { 3629, 10, -4 }, { 7137, 10, -4 }, { 4592, 10, -4 }, { -4432, 10, -4 }, { -13, 10, -2 }, { 7276, 10, -4 }, { 12358, 10, -4 }, { -3777, 10, -4 }, { -17265, 10, -4 }, { -13162, 10, -4 }, { -18999, 10, -4 }, { 18497, 10, -4 }, { 7951, 10, -4 }, { 275, 10, -3 }, { -13413, 10, -4 }, { -106, 10, -4 }, { -14453, 10, -4 }, { 13328, 10, -4 }, { -21054, 10, -4 }, { 13722, 10, -4 }, { -20794, 10, -4 }, { -10603, 10, -4 }, { 5827, 10, -4 }, { 16438, 10, -4 }, { 11733, 10, -4 }, { 7195, 10, -4 }, { -9041, 10, -4 }, { -3376, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.01" }, value sval "02C0531100000001" }, { 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 { 542291, 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 { 40595, 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 16988840600773542216", "11524674 6 16988840588326653423", "11646440 116 15626503883011471842", "117890 112 10015860990252219040", "11963148 33 18411694362243191206", "12236239 1 18339080385593797764", "125118 31 10087626106172226478", "12596602 18 18273494559461005040", "13167372 99 10087639304205313314", "13288520 33 18408040706741607029", "13668630 136 17385724729505433107", "13782708 43 18187359892499063154", "14123256 34 18409451409844967739", "14178184 131 18199751517563046399", "14211702 104 18411989035200325462", "14251732 16 18410292532172089276", "14251764 30 18411978053211185456", "14556957 393 15502665844840345999", "14729087 3 8646768885243157902", "15183329 4 11386368136097208103", "15352257 5 18410575072111084090", "15716309 27 18410856551165990549", "17780758 139 18060423504555983089", "17913733 40 15339125636608001415", "18222031 100 17385720296761657892", "18335252 98 18410856603375498184", "18769570 83 11383832675289894611", "20281389 69 11095885968974784091", "20621476 66 9367351435629820663", "21150785 3 16805323314157556430", "21267235 1 18131071490417060244", "21298829 104 10087629413107114666", "21424621 283 11024108750138182365", "21623969 137 17989489593763064462", "21637258 2 18040990735271300736", "21756936 100 11384113038561087781", "21781051 124 17989220243901141086", "22122407 14 10807354374051078718", "23198884 109 9799692602058920541", "23389318 12 17967536822054549750", "23522609 53 18194996047572411344", "23559900 14 15430332355331167524", "270888 7 10087656888075866307", "3009799 131 13406795536243238196", "392239 28 16773798151700753499", "445580 167 17895199935046814900", "465052 167 18273215300945894340", "5104073 3 15983955173278379938", "5385378 56 14261362327576113796", "5718773 13 18338515378504256331", "5969126 39 16660637436417923140", "6327066 14 9727368905127886587", "636775 8 18342185432369181542", "6431902 208 18334013908779673275", "7495541 125 18130784585700023368", "8863177 126 18201150052838278306", "9996256 80 18412824668738129510", "999808 66 18202283601923866247" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43194, 10, -2 }, { 206, 10, -1 }, { 241, 10, -2 }, { 112, 10, -2 }, { 1053, 10, -2 }, { 11, 10, -1 }, { 9, 10, -2 }, { 1564, 10, -2 }, { -179, 10, -2 }, { -321, 10, -2 }, { -27, 10, -2 }, { -83, 10, -2 }, { 5, 10, -2 }, { -43, 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 { 89374, 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 { 2455, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.01" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 57, 48, 127, 21, 139, 81, 145, 25, 105, 34, 115, 143, 159, 103, 163, 121, 156, 99, 133, 20, 142, 73, 91, 116, 167, 132, 112, 76, 11, 168, 70, 9, 170, 54, 35, 149, 74, 61, 38, 102, 158, 119, 60, 120, 96, 56, 146, 122, 172, 140, 128, 3, 98, 86, 13, 66, 27, 107, 171, 90, 47, 134, 131, 84, 67, 83, 17, 161, 58, 126, 129, 101, 153, 50, 32, 72, 137, 37, 55, 88, 150, 62, 41, 77, 19, 141, 97, 125, 148, 26, 10, 114, 28, 157, 29, 147, 63, 155, 93, 59, 151, 138, 16, 135, 71, 36, 100, 75, 40, 18, 52, 169, 80, 31, 164, 33, 160, 144, 117, 118, 15, 110, 49, 6, 12, 53, 42, 130, 94, 111, 14, 69, 43, 68, 65, 79, 8, 104, 82, 123, 165, 152, 2, 4, 78, 109, 51, 166, 30, 113, 46, 5, 7, 23, 24, 108, 92, 44, 64, 39, 95, 89, 124, 22, 136, 87, 45, 162, 106, 85, 154 } } } } }, 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 { "29", "1 -0.57", "10 -0.14", "11 0.57", "12 0.1", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.51", "18 0.17", "19 -0.15", "2 -0.73", "20 -0.15", "21 0.16", "22 -0.15", "3 -0.87", "32 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.4", "4 -0.62", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "6 0.3", "9 0.2" } }, { 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 { 8, 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 { "8", "1 1 acceptor", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 acceptor", "3 5 7 8 hydrophobe", "6 10 12 13 14 15 16 rings", "6 4 18 19 20 21 22 rings" } } }, count { heavy-atom 22, 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 2 } } }