PC-Compound ::= { id { id cid 2166901 }, 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, f, f, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 21 }, aid2 { 22, 22, 22, 12, 15, 15, 21, 18, 21, 40, 9, 10, 23, 24, 11, 25, 26, 12, 27, 28, 13, 29, 30, 31, 32, 33, 34, 35, 15, 16, 17, 19, 36, 20, 37, 19, 20, 38, 39, 22 }, order { single, single, single, single, single, double, double, 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, double, 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 }, conformers { { x { { -64151, 10, -4 }, { -64249, 10, -4 }, { -64317, 10, -4 }, { 23783, 10, -4 }, { 19194, 10, -4 }, { -37901, 10, -4 }, { -38865, 10, -4 }, { 60409, 10, -4 }, { 68443, 10, -4 }, { 45288, 10, -4 }, { 83575, 10, -4 }, { 37739, 10, -4 }, { 91098, 10, -4 }, { 1338, 10, -4 }, { 156, 10, -2 }, { -8717, 10, -4 }, { -2008, 10, -4 }, { -25462, 10, -4 }, { -22117, 10, -4 }, { -15407, 10, -4 }, { -4412, 10, -3 }, { -59153, 10, -4 }, { 63289, 10, -4 }, { 63129, 10, -4 }, { 65457, 10, -4 }, { 65836, 10, -4 }, { 42218, 10, -4 }, { 42407, 10, -4 }, { 86621, 10, -4 }, { 86334, 10, -4 }, { 40358, 10, -4 }, { 40319, 10, -4 }, { 88474, 10, -4 }, { 88796, 10, -4 }, { 101894, 10, -4 }, { -632, 10, -3 }, { 5504, 10, -4 }, { -29849, 10, -4 }, { -17223, 10, -4 }, { -45593, 10, -4 } }, y { { -2186, 10, -4 }, { 1675, 10, -3 }, { 16642, 10, -4 }, { -7295, 10, -4 }, { -29852, 10, -4 }, { 21118, 10, -4 }, { -2432, 10, -4 }, { 1078, 10, -4 }, { 14112, 10, -4 }, { 3256, 10, -4 }, { 11937, 10, -4 }, { -997, 10, -3 }, { 25119, 10, -4 }, { -14053, 10, -4 }, { -18181, 10, -4 }, { -23721, 10, -4 }, { -512, 10, -4 }, { -6306, 10, -4 }, { -19848, 10, -4 }, { 3362, 10, -4 }, { 10548, 10, -4 }, { 10434, 10, -4 }, { -5048, 10, -4 }, { -4623, 10, -4 }, { 2035, 10, -3 }, { 19701, 10, -4 }, { 9185, 10, -4 }, { 9134, 10, -4 }, { 5422, 10, -4 }, { 6868, 10, -4 }, { -15741, 10, -4 }, { -15805, 10, -4 }, { 31775, 10, -4 }, { 30246, 10, -4 }, { 23353, 10, -4 }, { -34321, 10, -4 }, { 7336, 10, -4 }, { -27488, 10, -4 }, { 1402, 10, -3 }, { -10069, 10, -4 } }, z { { 47, 10, -4 }, { 10869, 10, -4 }, { -10923, 10, -4 }, { -9, 10, -4 }, { 9, 10, -3 }, { -44, 10, -4 }, { 17, 10, -4 }, { -263, 10, -4 }, { -5, 10, -4 }, { -87, 10, -4 }, { -431, 10, -4 }, { -22, 10, -4 }, { 577, 10, -4 }, { 43, 10, -4 }, { 49, 10, -4 }, { 83, 10, -4 }, { -11, 10, -4 }, { 18, 10, -4 }, { 71, 10, -4 }, { -23, 10, -4 }, { -32, 10, -4 }, { -14, 10, -4 }, { 8371, 10, -4 }, { -9233, 10, -4 }, { -8523, 10, -4 }, { 907, 10, -3 }, { -8793, 10, -4 }, { 8717, 10, -4 }, { 7841, 10, -4 }, { -9748, 10, -4 }, { 8924, 10, -4 }, { -8938, 10, -4 }, { -7709, 10, -4 }, { 9971, 10, -4 }, { 23, 10, -3 }, { 124, 10, -4 }, { -44, 10, -4 }, { 104, 10, -4 }, { -66, 10, -4 }, { 47, 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 "0021107500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 398934, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 18114183038072487888", "10411042 1 17762337320611243063", "10429389 143 17749378244964089173", "106641 1 17967537891559272635", "11408170 108 12973878204843064089", "12760667 363 8862940576403411485", "12838862 33 18337938057273660516", "13668630 136 11959727170725958484", "14251757 52 18408318909401631424", "14251764 18 18040714792592073956", "14257110 125 18410855464892621002", "14428016 86 18412830179703156344", "14729087 3 18410854378387389800", "15048467 5 18410573972271830498", "15183329 4 16200155383185041810", "1577012 14 18335977649853438250", "15778101 99 18410294748575758498", "1768 4 18341341045571412009", "19427546 20 18270396221467288007", "20281389 69 18187363203955706428", "20526848 3 18410577292930546208", "20554085 129 17917698116563760034", "20621476 66 18336549404426291932", "21033648 29 18199738302232422176", "21150785 3 16056880238919624372", "21298829 104 18412549790726158184", "21304304 249 8934998174974262208", "21307412 95 12175611885283723173", "22224240 67 17894911836987972722", "22288116 15 17560227137433258015", "270888 7 18409728465616776778", "3472631 163 18413393159378483790", "4073 2 18260270776449161298", "4340502 62 16878231865892596195", "465052 167 8646477548863215226", "5283384 27 18114172017392375261", "543368 44 18341612599289511485", "5470011 282 13398629485808472944", "59682541 35 18187093862546522153", "59682541 52 17346330263549326902", "6327066 14 18412261757666208974", "636775 72 18341048605775881032", "77188 2 17473542452676095774", "9980921 7 18041272257519117117" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40834, 10, -2 }, { 2317, 10, -2 }, { 268, 10, -2 }, { 66, 10, -2 }, { 3304, 10, -2 }, { 67, 10, -2 }, { 0, 10, 0 }, { -2374, 10, -2 }, { -2, 10, -2 }, { 18, 10, -2 }, { -2, 10, -2 }, { -4, 10, -1 }, { -13, 10, -2 }, { 5, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 830166, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2378, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 27, 41, 7, 5, 23, 29, 42, 8, 28, 39, 46, 16, 2, 20, 33, 34, 48, 38, 30, 25, 21, 3, 13, 35, 37, 17, 45, 36, 12, 43, 44, 6, 15, 40, 26, 11, 4, 9, 22, 19, 10, 14, 18, 32, 24, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "22", "1 -0.34", "12 0.28", "14 0.09", "15 0.63", "16 -0.15", "17 -0.15", "18 0.12", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.57", "22 1.08", "3 -0.34", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.43", "40 0.37", "5 -0.57", "6 -0.57", "7 -0.55" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 13 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "4 8 9 10 11 hydrophobe", "6 14 16 17 18 19 20 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 3 } }