PC-Compounds ::= { { id { id cid 6089 }, 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 }, element { n, n, 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, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14 }, aid2 { 5, 11, 12, 7, 8, 20, 4, 5, 15, 16, 6, 8, 17, 18, 7, 9, 10, 19, 13, 21, 14, 22, 23, 24, 25, 26, 27, 28, 14, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -37053, 10, -4 }, { 17712, 10, -4 }, { -14353, 10, -4 }, { -46, 10, -3 }, { -23469, 10, -4 }, { 10205, 10, -4 }, { 21491, 10, -4 }, { 4465, 10, -4 }, { 11345, 10, -4 }, { 33909, 10, -4 }, { -45342, 10, -4 }, { -36953, 10, -4 }, { 23704, 10, -4 }, { 34799, 10, -4 }, { -18531, 10, -4 }, { -13878, 10, -4 }, { -23709, 10, -4 }, { -19091, 10, -4 }, { -251, 10, -4 }, { 23839, 10, -4 }, { 2795, 10, -4 }, { 42552, 10, -4 }, { -45623, 10, -4 }, { -41677, 10, -4 }, { -55699, 10, -4 }, { -4717, 10, -3 }, { -31053, 10, -4 }, { -33332, 10, -4 }, { 2464, 10, -3 }, { 44302, 10, -4 } }, y { { 706, 10, -4 }, { -20043, 10, -4 }, { -5173, 10, -4 }, { -8503, 10, -4 }, { -2847, 10, -4 }, { 694, 10, -4 }, { -6804, 10, -4 }, { -21169, 10, -4 }, { 1472, 10, -3 }, { -953, 10, -4 }, { 3292, 10, -4 }, { 12393, 10, -4 }, { 20711, 10, -4 }, { 12975, 10, -4 }, { -13231, 10, -4 }, { 3679, 10, -4 }, { -12039, 10, -4 }, { 4957, 10, -4 }, { -30885, 10, -4 }, { -27801, 10, -4 }, { 20903, 10, -4 }, { -6967, 10, -4 }, { -5515, 10, -4 }, { 11803, 10, -4 }, { 5326, 10, -4 }, { 1607, 10, -3 }, { 20685, 10, -4 }, { 9901, 10, -4 }, { 31526, 10, -4 }, { 17837, 10, -4 } }, z { { -401, 10, -4 }, { -1341, 10, -4 }, { 7821, 10, -4 }, { 407, 10, -3 }, { -4367, 10, -4 }, { 2029, 10, -4 }, { -1355, 10, -4 }, { 1925, 10, -4 }, { 2738, 10, -4 }, { -4075, 10, -4 }, { -12184, 10, -4 }, { 8408, 10, -4 }, { 41, 10, -4 }, { -3311, 10, -4 }, { 14003, 10, -4 }, { 14256, 10, -4 }, { -10366, 10, -4 }, { -10747, 10, -4 }, { 2421, 10, -4 }, { -344, 10, -3 }, { 532, 10, -3 }, { -6686, 10, -4 }, { -18699, 10, -4 }, { -18039, 10, -4 }, { -9242, 10, -4 }, { 9977, 10, -4 }, { 4335, 10, -4 }, { 1843, 10, -3 }, { 568, 10, -4 }, { -5367, 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 "000017C900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 249637, 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 { 25463, 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 { "10608611 8 18334013912826077385", "10980938 120 18410855434363632777", "11031198 65 18335990817236600847", "11471102 20 18409728448014739180", "11543360 7 16271928267492560360", "11796584 16 14620248390011661988", "12654215 9 18407761439161587804", "12730499 353 18260832588267358155", "13380535 76 18408886269299995938", "13705890 14 15267349534752928828", "13922767 16 18409727378815821856", "14251717 144 18412259519407829935", "14415576 193 18409452491923401829", "14897335 6 18411696625199429546", "14911166 2 18339935874227354470", "15279308 100 18265342892111642452", "15442244 35 18053388690878512769", "15775835 57 18412828014221994341", "16945 1 18340784705683259594", "18186145 218 18411143536554034997", "20606313 2 18409728452330766436", "20645476 183 17846493747173780759", "20645477 70 18339358565950797415", "21499 59 18410009978841920407", "21524375 3 18335416923711855474", "21639500 275 18410846672846717821", "22289505 5 18263631880183552653", "231179 274 17821720637391799141", "23402539 116 18272928354138650596", "23402655 69 18342173354293235005", "23557571 272 17313110752666389021", "23559900 14 18127706014379731012", "23598291 2 17987518096405123623", "25 1 18408890637265716674", "2748010 2 18052272970513620890", "3060560 45 18341891883437522590", "3082319 5 17988920063982743493", "4028521 119 18260258643097432501", "4072396 5 18335686231789788042", "474 4 18335139829892034429", "57096353 35 18131063849153263157", "84936 182 18059572533315412264" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27815, 10, -2 }, { 733, 10, -2 }, { 2, 10, 0 }, { 87, 10, -2 }, { 699, 10, -2 }, { 2, 10, -1 }, { -6, 10, -2 }, { -299, 10, -2 }, { -177, 10, -2 }, { -137, 10, -2 }, { 15, 10, -2 }, { 7, 10, -1 }, { -9, 10, -2 }, { -13, 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 { 587622, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1591, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 10, 9, 8, 4, 6, 2, 7, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.81", "10 -0.15", "11 0.27", "12 0.27", "13 -0.15", "14 -0.15", "19 0.15", "2 0.03", "20 0.27", "21 0.15", "22 0.15", "29 0.15", "3 0.18", "30 0.15", "4 -0.18", "5 0.27", "7 -0.15", "8 -0.3", "9 -0.15" } }, { 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 { 3, 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 { "5", "1 1 cation", "1 2 cation", "1 2 donor", "5 2 4 6 7 8 rings", "6 6 7 9 10 13 14 rings" } } }, count { heavy-atom 14, 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 } } }