PC-Compounds ::= { { id { id cid 62233413 }, 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 }, element { o, o, n, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 14, 15, 15, 16, 16, 18, 18, 18, 19, 20, 20, 20 }, aid2 { 8, 18, 12, 7, 12, 21, 17, 19, 6, 17, 34, 35, 36, 10, 11, 13, 14, 12, 15, 16, 13, 22, 14, 23, 24, 25, 17, 26, 19, 27, 20, 28, 29, 30, 31, 32, 33 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, 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 }, conformers { { x { { -54262, 10, -4 }, { 9418, 10, -4 }, { 31, 10, -4 }, { 49763, 10, -4 }, { 58754, 10, -4 }, { 57177, 10, -4 }, { -13625, 10, -4 }, { -40936, 10, -4 }, { 24098, 10, -4 }, { -2261, 10, -3 }, { -18298, 10, -4 }, { 10447, 10, -4 }, { -36265, 10, -4 }, { -31953, 10, -4 }, { 35117, 10, -4 }, { 25897, 10, -4 }, { 47623, 10, -4 }, { -63206, 10, -4 }, { 38814, 10, -4 }, { -75984, 10, -4 }, { 2434, 10, -4 }, { -19101, 10, -4 }, { -11994, 10, -4 }, { -42887, 10, -4 }, { -35549, 10, -4 }, { 33671, 10, -4 }, { 17805, 10, -4 }, { -5901, 10, -3 }, { -65432, 10, -4 }, { 40768, 10, -4 }, { -83131, 10, -4 }, { -739, 10, -2 }, { -80622, 10, -4 }, { 67851, 10, -4 }, { 65272, 10, -4 }, { 57317, 10, -4 } }, y { { -6001, 10, -4 }, { -15006, 10, -4 }, { 513, 10, -3 }, { 13411, 10, -4 }, { -8445, 10, -4 }, { -21501, 10, -4 }, { 2335, 10, -4 }, { -3267, 10, -4 }, { 2442, 10, -4 }, { 12139, 10, -4 }, { -10271, 10, -4 }, { -3383, 10, -4 }, { 9339, 10, -4 }, { -13073, 10, -4 }, { -5821, 10, -4 }, { 16184, 10, -4 }, { 105, 10, -4 }, { 4906, 10, -4 }, { 21124, 10, -4 }, { -344, 10, -4 }, { 14425, 10, -4 }, { 21987, 10, -4 }, { -18379, 10, -4 }, { 17158, 10, -4 }, { -22907, 10, -4 }, { -16542, 10, -4 }, { 23151, 10, -4 }, { 12321, 10, -4 }, { 9687, 10, -4 }, { 31759, 10, -4 }, { 7757, 10, -4 }, { -5279, 10, -4 }, { -7836, 10, -4 }, { -4074, 10, -4 }, { -26837, 10, -4 }, { -21914, 10, -4 } }, z { { -2824, 10, -4 }, { 6826, 10, -4 }, { -876, 10, -4 }, { 665, 10, -4 }, { -234, 10, -3 }, { -6237, 10, -4 }, { -1368, 10, -4 }, { -2348, 10, -4 }, { 2224, 10, -4 }, { -5577, 10, -4 }, { 2353, 10, -4 }, { 3054, 10, -4 }, { -6068, 10, -4 }, { 1862, 10, -4 }, { 312, 10, -4 }, { 3358, 10, -4 }, { -391, 10, -4 }, { -667, 10, -4 }, { 2518, 10, -4 }, { 5523, 10, -4 }, { -4199, 10, -4 }, { -856, 10, -3 }, { 5717, 10, -4 }, { -9666, 10, -4 }, { 4771, 10, -4 }, { -528, 10, -4 }, { 521, 10, -3 }, { 6248, 10, -4 }, { -1027, 10, -3 }, { 3428, 10, -4 }, { 7221, 10, -4 }, { 15074, 10, -4 }, { -979, 10, -4 }, { -32, 10, -2 }, { -3099, 10, -4 }, { -1642, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03B59B4500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 710971, 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 { 42141, 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 { "10366900 7 15791731892794741453", "12166972 35 18187086156610977437", "12236239 1 17989204867448345213", "12403259 415 18040987440952471565", "12616971 3 17918265472119216797", "12730499 353 18260268538074445514", "12916748 109 18259701198938688904", "13081056 2 18335135405954348380", "13167372 99 18131357375718925577", "13533116 47 18202562874062083634", "1420 363 17966971629943446705", "14251752 14 17203329979615240825", "14251764 46 17603866706736990827", "14341114 176 18408605876623466669", "14933364 13 18408605864265916497", "15048467 5 18272652359904245577", "15196674 1 18337107976879591307", "17844677 252 18412549790536052692", "1813 80 14333134095771890176", "200 152 17989204854130900808", "20281389 69 18410009940620160233", "20645477 70 18343302548862006334", "21150785 3 16732710449953016886", "21267235 1 18408890611416720133", "21315763 28 18342738520966531161", "221357 26 18411135823072716484", "22224240 67 9007048046871429532", "2297311 6 18113621162230376613", "23035841 295 18333731312705241211", "23402539 116 18131625708348521685", "23536379 177 18059857264140524593", "23557571 272 17458623367954085605", "23559900 14 18337104661186035416", "29717793 49 17775008985629329332", "3004659 81 18335138675041346706", "328311 84 18334863809729485755", "335352 9 18410293622587328639", "3545911 37 18113898256303378731", "4073 2 18115310106432403490", "4214541 1 18410291393494163373", "4463277 17 18408039615983366181", "5104073 3 18336542827918681153", "542803 24 17988924487783351017", "59755656 215 18187083918843098195", "59755656 520 17095519617432665307", "633830 44 18041552650422498602", "77779 3 18410572916058184740", "9709674 26 18263364853434555842" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37993, 10, -2 }, { 1699, 10, -2 }, { 17, 10, -1 }, { 71, 10, -2 }, { 1148, 10, -2 }, { 7, 10, -2 }, { 0, 10, 0 }, { -129, 10, -2 }, { 15, 10, -2 }, { -226, 10, -2 }, { 2, 10, -2 }, { 14, 10, -2 }, { -1, 10, -2 }, { 78, 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 { 804675, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2106, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 16, 12, 6, 3, 5, 10, 9, 13, 14, 4, 11, 7, 2, 17, 15, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.54", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.41", "18 0.28", "19 0.16", "2 -0.57", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.55", "30 0.15", "34 0.4", "35 0.36", "36 0.36", "4 -0.62", "5 -0.51", "6 -0.71", "7 0.12", "8 0.08", "9 0.09" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 5 donor", "1 6 donor", "3 4 5 17 cation", "6 4 9 15 16 17 19 rings", "6 7 8 10 11 13 14 rings" } } }, count { heavy-atom 20, 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 7 } } }