PC-Compounds ::= { { id { id cid 29971343 }, 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 }, element { o, o, o, o, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 18, 20 }, aid2 { 11, 14, 12, 27, 13, 28, 15, 29, 11, 16, 17, 17, 18, 16, 20, 17, 30, 31, 19, 20, 19, 33, 34, 12, 21, 13, 22, 14, 23, 15, 24, 25, 26, 18, 19, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 11, above 1, top 5, bottom 12, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 13, bottom 11, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 14, bottom 12, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, below 24, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -16274, 10, -4 }, { -14162, 10, -4 }, { -41268, 10, -4 }, { -26971, 10, -4 }, { 4105, 10, -4 }, { 25438, 10, -4 }, { 6406, 10, -4 }, { 8702, 10, -4 }, { 2971, 10, -3 }, { 47438, 10, -4 }, { -10825, 10, -4 }, { -18885, 10, -4 }, { -32632, 10, -4 }, { -29595, 10, -4 }, { -30114, 10, -4 }, { 11173, 10, -4 }, { 13107, 10, -4 }, { 24375, 10, -4 }, { 33815, 10, -4 }, { 16457, 10, -4 }, { -12548, 10, -4 }, { -18693, 10, -4 }, { -37137, 10, -4 }, { -36356, 10, -4 }, { -22775, 10, -4 }, { -40091, 10, -4 }, { -5794, 10, -4 }, { -49688, 10, -4 }, { -27372, 10, -4 }, { 15187, 10, -4 }, { -1061, 10, -4 }, { 13525, 10, -4 }, { 50529, 10, -4 }, { 54104, 10, -4 } }, y { { 1238, 10, -4 }, { -376, 10, -3 }, { -4915, 10, -4 }, { 2696, 10, -3 }, { -9678, 10, -4 }, { -15898, 10, -4 }, { 14218, 10, -4 }, { -32585, 10, -4 }, { 20394, 10, -4 }, { 4322, 10, -4 }, { -1054, 10, -3 }, { -12458, 10, -4 }, { -8102, 10, -4 }, { 3526, 10, -4 }, { 17431, 10, -4 }, { 1735, 10, -4 }, { -19996, 10, -4 }, { -2336, 10, -4 }, { 755, 10, -3 }, { 22893, 10, -4 }, { -18721, 10, -4 }, { -22696, 10, -4 }, { -16289, 10, -4 }, { 3253, 10, -4 }, { 18562, 10, -4 }, { 19669, 10, -4 }, { -7422, 10, -4 }, { -1936, 10, -4 }, { 35737, 10, -4 }, { -40387, 10, -4 }, { -35048, 10, -4 }, { 33277, 10, -4 }, { -5254, 10, -4 }, { 11684, 10, -4 } }, z { { -11967, 10, -4 }, { 17425, 10, -4 }, { 13197, 10, -4 }, { -10744, 10, -4 }, { -365, 10, -3 }, { -1867, 10, -4 }, { 5, 10, -3 }, { -6341, 10, -4 }, { 3847, 10, -4 }, { 377, 10, -3 }, { -5644, 10, -4 }, { 7182, 10, -4 }, { 2515, 10, -4 }, { -6914, 10, -4 }, { -74, 10, -3 }, { -1135, 10, -4 }, { -3994, 10, -4 }, { -65, 10, -4 }, { 2528, 10, -4 }, { 2546, 10, -4 }, { -12722, 10, -4 }, { 11031, 10, -4 }, { -3243, 10, -4 }, { -15541, 10, -4 }, { 7287, 10, -4 }, { 3152, 10, -4 }, { 20755, 10, -4 }, { 9354, 10, -4 }, { -6576, 10, -4 }, { -6703, 10, -4 }, { -7536, 10, -4 }, { 3662, 10, -4 }, { 279, 10, -3 }, { 5655, 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 "01C9538F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 547385, 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 { 76272, 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 18187653560439638035", "10608611 8 18336825303844421021", "10967382 1 18412822491020652076", "10980938 120 18413389834646710246", "11471102 22 18335709372398449338", "11640471 11 17274559645344176907", "12077114 3 18334003995483054645", "12236239 1 17275108344596278347", "12403259 226 18196929092007652464", "12633257 1 18260557765624991611", "13140716 1 18122909999237834818", "13294875 104 17174592988834407993", "13464514 151 18264765450548278212", "13583140 156 17170363416853005152", "14026960 21 18264491852583695445", "14223421 5 18409174311513654723", "14648413 74 18338231536213880527", "14790565 3 18410860992954153956", "15219456 202 18408604729882834495", "15309172 13 18340769350642445814", "15653759 3 17894910766971241353", "15775835 57 17987804140873492273", "16945 1 18411696603867121935", "18186145 218 18059862791742452470", "18219364 16 18411698807037339733", "19049666 15 18189619341417426147", "200 152 18059284466017179759", "21524375 3 18129660949288346934", "22802520 49 18263646178002839565", "23402539 116 18187356692817271887", "23493267 7 18040714758211295312", "23557571 272 17968099767723689331", "23559900 14 18049716322648902346", "25 1 18338229367123546788", "2748010 2 18340206289325693766", "350125 39 17981327012537903506", "6049 1 18263939764766161207", "7364860 26 18342177704884252182", "77492 1 17275103933559435407", "9709674 26 18410009893074553839" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35823, 10, -2 }, { 67, 10, -1 }, { 271, 10, -2 }, { 101, 10, -2 }, { 8, 10, -1 }, { 8, 10, -2 }, { -19, 10, -2 }, { -202, 10, -2 }, { -113, 10, -2 }, { 46, 10, -2 }, { 56, 10, -2 }, { -8, 10, -1 }, { 3, 10, -2 }, { 1, 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 { 780306, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1912, 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 "2012.02.08" }, value ivec { 1, 7, 8, 6, 4, 5, 2, 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 { "28", "1 -0.56", "10 -0.9", "11 0.54", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 0.11", "17 0.27", "18 0.23", "19 0.41", "2 -0.68", "20 0.47", "27 0.4", "28 0.4", "29 0.4", "3 -0.68", "30 0.4", "31 0.4", "32 0.15", "33 0.4", "34 0.4", "4 -0.68", "5 0.05", "6 -0.57", "7 -0.57", "8 -0.88", "9 -0.62" } }, { 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 { 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 { "15", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 8 donor", "3 7 9 20 cation", "4 5 6 8 17 cation", "5 1 11 12 13 14 rings", "5 5 6 16 17 18 rings", "6 7 9 16 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }