PC-Compounds ::= { { id { id cid 6469944 }, 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, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 22 }, aid2 { 14, 21, 7, 14, 26, 13, 14, 33, 16, 21, 38, 7, 9, 12, 10, 9, 11, 15, 23, 11, 24, 25, 27, 28, 29, 17, 18, 30, 31, 32, 19, 20, 19, 34, 20, 35, 36, 37, 22, 39, 40, 41 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -9216, 10, -4 }, { 66654, 10, -4 }, { -21132, 10, -4 }, { 1944, 10, -4 }, { 55624, 10, -4 }, { -4488, 10, -3 }, { -34456, 10, -4 }, { -60936, 10, -4 }, { -58119, 10, -4 }, { -37272, 10, -4 }, { -50511, 10, -4 }, { -42159, 10, -4 }, { 15555, 10, -4 }, { -9392, 10, -4 }, { -75089, 10, -4 }, { 42202, 10, -4 }, { 25375, 10, -4 }, { 18774, 10, -4 }, { 38793, 10, -4 }, { 32192, 10, -4 }, { 66557, 10, -4 }, { 79489, 10, -4 }, { -66285, 10, -4 }, { -29846, 10, -4 }, { -52588, 10, -4 }, { -19579, 10, -4 }, { -3655, 10, -3 }, { -36526, 10, -4 }, { -51424, 10, -4 }, { -81519, 10, -4 }, { -76007, 10, -4 }, { -78811, 10, -4 }, { 264, 10, -4 }, { 2281, 10, -3 }, { 11654, 10, -4 }, { 45848, 10, -4 }, { 34721, 10, -4 }, { 57432, 10, -4 }, { 80109, 10, -4 }, { 87962, 10, -4 }, { 79995, 10, -4 } }, y { { -13355, 10, -4 }, { 12794, 10, -4 }, { 6814, 10, -4 }, { 7196, 10, -4 }, { -8048, 10, -4 }, { 11881, 10, -4 }, { 2612, 10, -4 }, { -6174, 10, -4 }, { 7488, 10, -4 }, { -11049, 10, -4 }, { -15442, 10, -4 }, { 26575, 10, -4 }, { 333, 10, -3 }, { -1087, 10, -4 }, { -10875, 10, -4 }, { -4238, 10, -4 }, { 13098, 10, -4 }, { -10143, 10, -4 }, { 9287, 10, -4 }, { -13953, 10, -4 }, { 53, 10, -3 }, { -724, 10, -3 }, { 1467, 10, -3 }, { -1889, 10, -3 }, { -26111, 10, -4 }, { 16849, 10, -4 }, { 29457, 10, -4 }, { 29446, 10, -4 }, { 32423, 10, -4 }, { -3997, 10, -4 }, { -20699, 10, -4 }, { -11599, 10, -4 }, { 17226, 10, -4 }, { 23657, 10, -4 }, { -18256, 10, -4 }, { 17462, 10, -4 }, { -24527, 10, -4 }, { -18061, 10, -4 }, { -13439, 10, -4 }, { -326, 10, -4 }, { -13606, 10, -4 } }, z { { 13, 10, -4 }, { 8, 10, -4 }, { 7, 10, -4 }, { 15, 10, -4 }, { -13, 10, -4 }, { -14, 10, -4 }, { 2, 10, -4 }, { -8, 10, -4 }, { -19, 10, -4 }, { 12, 10, -4 }, { 8, 10, -4 }, { -19, 10, -4 }, { 2, 10, -3 }, { 11, 10, -4 }, { -14, 10, -4 }, { 3, 10, -4 }, { 23, 10, -4 }, { 7, 10, -4 }, { 15, 10, -4 }, { -1, 10, -4 }, { -19, 10, -4 }, { -37, 10, -4 }, { -12, 10, -4 }, { 31, 10, -4 }, { 36, 10, -4 }, { 4, 10, -4 }, { 8933, 10, -4 }, { -8961, 10, -4 }, { -36, 10, -4 }, { -5612, 10, -4 }, { -4768, 10, -4 }, { 10254, 10, -4 }, { 18, 10, -4 }, { 29, 10, -4 }, { 0, 10, 0 }, { 17, 10, -4 }, { -13, 10, -4 }, { -26, 10, -4 }, { 8953, 10, -4 }, { -161, 10, -4 }, { -8918, 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 "0062B93800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 736585, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35571, 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 18339633543042695408", "10299344 5 18333170561738054638", "10595046 47 18408604747083744281", "10968037 39 18408603669716950367", "11315181 36 18333170575023980569", "11524674 6 16487256599597577415", "11719270 70 18343862195996574678", "12091667 2 18259706688027920313", "12107183 9 17687742736503027841", "12166972 35 18410576214456619760", "12236239 1 18410856547240171440", "12516196 113 18201718457590348840", "12616971 3 14189567563819186601", "13073987 5 18336827490004010115", "13288520 33 18410574003312463229", "13533116 47 14045470999259388910", "13885169 127 18410573955118588428", "14123256 10 18334294279733127479", "14170010 4 18409728500156090632", "14251732 16 18410011056989559360", "14251764 18 18408041818473180107", "14251764 46 17821447967192925738", "14933364 13 18413671305291549792", "15183329 4 18334574629153899010", "15419008 47 17632289069066895392", "15716309 27 18272651263759131198", "17844677 252 18411987966096184529", "18681886 176 18341044194184221168", "19489759 90 18187083949492977041", "20281389 69 18410009944857001240", "21150785 3 16443346493997058311", "21236236 1 18411138009590839249", "21267235 1 18411141346057384457", "21315763 28 18410011031462290184", "21709351 56 18335696156710395804", "22224240 67 16805322215252609842", "23402539 116 18411415107283582612", "23522609 53 17897754014401096436", "23536379 177 18409729547679354328", "23559900 14 18339356491286349825", "3004659 81 18333447655610948096", "335352 9 18408606981352955270", "34797466 226 17489314113815294364", "3545911 37 18342457045103577715", "4073 2 18040721419705974434", "4214541 1 18410856534561348577", "4325135 7 18410292523460731679", "4463277 17 18411136935722154876", "5104073 3 18411978022956231585", "54446538 1 18408041823005868669", "59755656 520 17603581958531802523", "67856867 119 18262804085129589165", "8209 1 18407759244264533486" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42607, 10, -2 }, { 2182, 10, -2 }, { 177, 10, -2 }, { 6, 10, -1 }, { 1208, 10, -2 }, { 63, 10, -2 }, { 0, 10, 0 }, { -283, 10, -2 }, { -2, 10, -2 }, { -174, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 902598, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2369, 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, 11, 9, 5, 12, 4, 8, 6, 7, 2, 10, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.14", "13 0.12", "14 0.69", "15 0.14", "16 0.12", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.57", "22 0.06", "23 0.15", "24 0.15", "25 0.15", "26 0.37", "3 -0.55", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "4 -0.55", "5 -0.55", "6 -0.14", "7 0.12", "8 -0.14", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 donor", "6 13 16 17 18 19 20 rings", "6 6 7 8 9 10 11 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 6 } } }