PC-Compounds ::= { { id { id cid 69331029 }, 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 }, element { o, o, o, n, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 18, 18, 18 }, aid2 { 15, 18, 17, 32, 17, 5, 7, 8, 6, 19, 20, 9, 10, 11, 21, 14, 22, 12, 23, 13, 24, 16, 17, 15, 25, 15, 26, 16, 27, 28, 29, 30, 31 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 47236, 10, -4 }, { -30107, 10, -4 }, { -45697, 10, -4 }, { -11461, 10, -4 }, { 181, 10, -4 }, { 12727, 10, -4 }, { -17772, 10, -4 }, { -15452, 10, -4 }, { 19638, 10, -4 }, { 17414, 10, -4 }, { -28862, 10, -4 }, { 31236, 10, -4 }, { 29013, 10, -4 }, { -26484, 10, -4 }, { 35924, 10, -4 }, { -3323, 10, -3 }, { -35768, 10, -4 }, { 51465, 10, -4 }, { -2446, 10, -4 }, { 1897, 10, -4 }, { -13652, 10, -4 }, { -9807, 10, -4 }, { 16099, 10, -4 }, { 1222, 10, -3 }, { 36576, 10, -4 }, { 32104, 10, -4 }, { -29784, 10, -4 }, { -41872, 10, -4 }, { 60603, 10, -4 }, { 54059, 10, -4 }, { 44083, 10, -4 }, { -34849, 10, -4 } }, y { { -10795, 10, -4 }, { -24331, 10, -4 }, { -18276, 10, -4 }, { 11274, 10, -4 }, { 13178, 10, -4 }, { 679, 10, -3 }, { -546, 10, -4 }, { 21412, 10, -4 }, { -2606, 10, -4 }, { 10276, 10, -4 }, { -2638, 10, -4 }, { -8513, 10, -4 }, { 437, 10, -3 }, { 19894, 10, -4 }, { -5024, 10, -4 }, { 7721, 10, -4 }, { -15416, 10, -4 }, { -6769, 10, -4 }, { 914, 10, -3 }, { 23911, 10, -4 }, { -7989, 10, -4 }, { 3065, 10, -3 }, { -5421, 10, -4 }, { 17636, 10, -4 }, { -15827, 10, -4 }, { 7549, 10, -4 }, { 28045, 10, -4 }, { 6496, 10, -4 }, { -12347, 10, -4 }, { 3869, 10, -4 }, { -9444, 10, -4 }, { -32918, 10, -4 } }, z { { -5737, 10, -4 }, { 6838, 10, -4 }, { -8555, 10, -4 }, { 6, 10, -1 }, { 14605, 10, -4 }, { 9187, 10, -4 }, { 6187, 10, -4 }, { -1801, 10, -4 }, { 16839, 10, -4 }, { -3479, 10, -4 }, { -1886, 10, -4 }, { 11825, 10, -4 }, { -8493, 10, -4 }, { -10078, 10, -4 }, { -841, 10, -4 }, { -10089, 10, -4 }, { -1764, 10, -4 }, { -18756, 10, -4 }, { 2447, 10, -3 }, { 16087, 10, -4 }, { 12888, 10, -4 }, { -139, 10, -3 }, { 2672, 10, -3 }, { -9546, 10, -4 }, { 17829, 10, -4 }, { -18392, 10, -4 }, { -16429, 10, -4 }, { -16563, 10, -4 }, { -21054, 10, -4 }, { -19034, 10, -4 }, { -26392, 10, -4 }, { 6834, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0421E85500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 618813, 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 { 30505, 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 { "10968037 57 17988643060130830983", "11127187 94 18336255778533589117", "11543360 7 18334303054625529036", "11552529 35 14116362131292257860", "11796584 16 17985268470103704006", "122479 349 8502382143575516657", "12363563 72 17847057796195470641", "12553582 1 18260827133368547387", "12633257 1 12463570681646389282", "12670546 177 18259993669237055268", "12707595 3 17988635320040230552", "12714826 92 18413668015494092809", "12892183 10 10375573877411632740", "13103583 49 15553902055897312935", "13296908 3 18060127765069878649", "14123255 352 11963394063537456806", "14251764 30 18115885164342088379", "14386348 63 17775282750849625782", "15209294 21 10807933743574275844", "16752209 62 18261937601505504419", "17870717 6 18341900636390610444", "1813 80 15698011738537193712", "193927 3 18130796676090730270", "19433438 48 13470398942494199156", "20645477 70 17059755763770878780", "20693207 138 18342170085527801408", "20871999 31 18333452036271608176", "21065199 12 9727632817271407532", "21401589 2 10737276940472602183", "21634736 98 18114743853564332240", "21713013 43 18410854369254091077", "22393880 68 18261110738786173700", "231179 274 13118006600058827124", "23379529 103 18268724968225276486", "23402539 116 16878231870756865972", "23402655 69 17386002798166961132", "23403322 49 18201439155502982606", "23557571 272 18338218466497134529", "23559900 14 18411408536073712536", "23598291 2 17314494946809709819", "25 1 15575002715322150032", "27216 239 10737296748560843533", "2871803 45 18335413612429272283", "3082319 5 17676482830679666824", "312425 83 17750803134286464598", "4028521 119 14201398287316645342", "4921388 177 18340495469236479781", "5352402 22 16415488146757349846", "57096353 35 17603585227122505952", "59027123 10 17168703012444825204", "81228 2 17416404260183783345" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34784, 10, -2 }, { 942, 10, -2 }, { 206, 10, -2 }, { 151, 10, -2 }, { 485, 10, -2 }, { 26, 10, -2 }, { -4, 10, -2 }, { 493, 10, -2 }, { 478, 10, -2 }, { -27, 10, -1 }, { 12, 10, -2 }, { 131, 10, -2 }, { -1, 10, -2 }, { 33, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 745041, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1931, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 26, 4, 27, 34, 35, 19, 20, 28, 12, 29, 23, 18, 33, 22, 31, 30, 11, 6, 21, 17, 13, 2, 24, 25, 9, 15, 14, 10, 16, 3, 8, 32, 5, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.36", "10 -0.15", "11 0.09", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 0.63", "18 0.28", "2 -0.65", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "32 0.5", "4 -0.21", "5 0.63", "6 -0.14", "7 0.21", "8 0.21", "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 { 4, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "3 2 3 17 anion", "6 4 7 8 11 14 16 rings", "6 6 9 10 12 13 15 rings" } } }, count { heavy-atom 18, 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 1 } } }