PC-Compounds ::= { { id { id cid 445132 }, 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 }, element { p, o, o, o, o, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 10, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 21, 21, 21 }, aid2 { 5, 9, 10, 11, 16, 17, 14, 29, 15, 30, 18, 19, 20, 22, 34, 35, 16, 19, 20, 20, 22, 33, 15, 16, 23, 17, 24, 25, 18, 26, 27, 28, 21, 22, 31, 32 }, order { single, single, single, double, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 3, top 16, bottom 15, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 14, bottom 17, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 12, bottom 14, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 15, bottom 18, below 26, 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, 35 }, conformers { { x { { -43136, 10, -4 }, { -727, 10, -4 }, { 717, 10, -3 }, { -11041, 10, -4 }, { -33752, 10, -4 }, { 2622, 10, -4 }, { 35062, 10, -4 }, { 47221, 10, -4 }, { -43392, 10, -4 }, { -33709, 10, -4 }, { -56598, 10, -4 }, { 18353, 10, -4 }, { 40687, 10, -4 }, { 927, 10, -4 }, { -12269, 10, -4 }, { 8827, 10, -4 }, { -14049, 10, -4 }, { -20873, 10, -4 }, { 14162, 10, -4 }, { 31582, 10, -4 }, { 24496, 10, -4 }, { 38437, 10, -4 }, { -687, 10, -4 }, { -20449, 10, -4 }, { 13915, 10, -4 }, { -19531, 10, -4 }, { -21573, 10, -4 }, { -15581, 10, -4 }, { 15863, 10, -4 }, { -4528, 10, -4 }, { 20823, 10, -4 }, { 25071, 10, -4 }, { 50149, 10, -4 }, { -49096, 10, -4 }, { -3749, 10, -3 } }, y { { -11199, 10, -4 }, { 8211, 10, -4 }, { 26147, 10, -4 }, { 33993, 10, -4 }, { 1104, 10, -4 }, { -14644, 10, -4 }, { 17862, 10, -4 }, { -26145, 10, -4 }, { -21032, 10, -4 }, { -19065, 10, -4 }, { -7214, 10, -4 }, { 2144, 10, -4 }, { -4209, 10, -4 }, { 16123, 10, -4 }, { 20739, 10, -4 }, { 12632, 10, -4 }, { 11268, 10, -4 }, { -1814, 10, -4 }, { -11268, 10, -4 }, { 6053, 10, -4 }, { -21896, 10, -4 }, { -1779, 10, -3 }, { 7333, 10, -4 }, { 20795, 10, -4 }, { 21442, 10, -4 }, { 16086, 10, -4 }, { -8484, 10, -4 }, { -6873, 10, -4 }, { 22748, 10, -4 }, { 34005, 10, -4 }, { -28209, 10, -4 }, { -27988, 10, -4 }, { -134, 10, -3 }, { -29008, 10, -4 }, { -26556, 10, -4 } }, z { { -3671, 10, -4 }, { 14672, 10, -4 }, { -15359, 10, -4 }, { 3365, 10, -4 }, { 11, 10, -2 }, { 6399, 10, -4 }, { -1573, 10, -4 }, { -4382, 10, -4 }, { 9165, 10, -4 }, { -14195, 10, -4 }, { -8971, 10, -4 }, { 2605, 10, -4 }, { -286, 10, -3 }, { -7603, 10, -4 }, { -1789, 10, -4 }, { 4892, 10, -4 }, { 1, 10, 0 }, { 6234, 10, -4 }, { 3641, 10, -4 }, { -659, 10, -4 }, { 1236, 10, -4 }, { -2249, 10, -4 }, { -13959, 10, -4 }, { -9033, 10, -4 }, { 898, 10, -3 }, { 18177, 10, -4 }, { 14881, 10, -4 }, { -1826, 10, -4 }, { -18078, 10, -4 }, { 10575, 10, -4 }, { -6938, 10, -4 }, { 10332, 10, -4 }, { -5212, 10, -4 }, { 8921, 10, -4 }, { -19275, 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 "0006CACC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 271476, 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 { 81278, 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 { "11578080 2 17988626489836033689", "11806522 49 18411983572117358776", "12403259 226 18337107844484769464", "12596599 1 17843419383797389326", "12633257 1 15985105245166446199", "13004483 165 18340195311389245983", "13083527 12 18115566189873326434", "13544653 18 18412829105312479483", "13583140 156 15122659185973672674", "14787075 74 17772750717679844816", "15196674 1 18411420596325574867", "15534591 1 8069736374008512561", "16945 1 18263100927689019936", "17357779 13 18334003995651665127", "19141452 34 18123759659870692361", "193927 3 18272099265993770935", "20281475 54 18272371949356757409", "20291156 8 18342454863656064143", "20388580 30 18335704983200355357", "20645477 70 18042967764858114473", "21250096 35 18343017818036055139", "21501502 16 18190186672427562504", "21634736 98 18410011014045355978", "221490 88 18410860932396759338", "23379529 103 18201165373087779118", "23402539 116 18260266317802881778", "23559900 14 18340478968252060960", "23622692 118 18339921498739757830", "2871803 45 18334292050296915363", "3286 77 17917707977101192048", "4463277 69 18343304760010313759", "46194498 28 17604985000478357615", "9709674 26 18335709325375335834" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38794, 10, -2 }, { 891, 10, -2 }, { 319, 10, -2 }, { 105, 10, -2 }, { 442, 10, -2 }, { 92, 10, -2 }, { 8, 10, -2 }, { -754, 10, -2 }, { 198, 10, -2 }, { -57, 10, -2 }, { 44, 10, -2 }, { 59, 10, -2 }, { 13, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 800847, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2226, 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, 25, 27, 36, 20, 24, 32, 15, 19, 28, 8, 4, 29, 34, 21, 11, 30, 9, 31, 22, 13, 14, 33, 2, 35, 12, 16, 17, 10, 26, 6, 5, 7, 23, 3, 18 } } } } }, 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 1.51", "10 -0.77", "11 -0.7", "12 -0.42", "13 -0.49", "14 0.28", "15 0.28", "16 0.58", "17 0.28", "18 0.28", "19 0.57", "2 -0.56", "20 0.69", "21 0.12", "22 0.57", "29 0.4", "3 -0.68", "30 0.4", "33 0.37", "34 0.5", "35 0.5", "4 -0.68", "5 -0.55", "6 -0.57", "7 -0.57", "8 -0.57", "9 -0.77" } }, { 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 { 56, 10, -1 } }, { 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 { "16", "1 10 acceptor", "1 11 acceptor", "1 13 donor", "1 2 acceptor", "1 21 anion", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 9 10 11 anion", "5 2 14 15 16 17 rings", "6 12 13 19 20 21 22 rings" } } }, count { heavy-atom 22, 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 3 } } }