PC-Compounds ::= { { id { id cid 9991554 }, 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, 37 }, element { o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 12, 37, 4, 8, 9, 10, 11, 27, 5, 18, 19, 6, 20, 21, 7, 11, 10, 12, 13, 22, 23, 14, 24, 25, 15, 26, 16, 28, 29, 30, 31, 32, 33, 17, 34, 17, 35, 36 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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, 37 }, conformers { { x { { 8126, 10, -4 }, { -31029, 10, -4 }, { 22292, 10, -4 }, { -17705, 10, -4 }, { -8706, 10, -4 }, { 4941, 10, -4 }, { 16184, 10, -4 }, { -37621, 10, -4 }, { -39141, 10, -4 }, { 26937, 10, -4 }, { 9011, 10, -4 }, { 18249, 10, -4 }, { -51253, 10, -4 }, { -32473, 10, -4 }, { 39704, 10, -4 }, { 30968, 10, -4 }, { 41516, 10, -4 }, { -18245, 10, -4 }, { -12575, 10, -4 }, { -1277, 10, -3 }, { -8534, 10, -4 }, { -38625, 10, -4 }, { -32027, 10, -4 }, { -41182, 10, -4 }, { -48778, 10, -4 }, { 3668, 10, -4 }, { 27885, 10, -4 }, { -50798, 10, -4 }, { -58754, 10, -4 }, { -54928, 10, -4 }, { -28904, 10, -4 }, { -24161, 10, -4 }, { -39732, 10, -4 }, { 47922, 10, -4 }, { 3269, 10, -3 }, { 51312, 10, -4 }, { -379, 10, -4 } }, y { { 19691, 10, -4 }, { 212, 10, -3 }, { -21128, 10, -4 }, { -1211, 10, -4 }, { -6846, 10, -4 }, { -10029, 10, -4 }, { -1306, 10, -4 }, { -9759, 10, -4 }, { 799, 10, -3 }, { -8515, 10, -4 }, { -2214, 10, -3 }, { 12072, 10, -4 }, { -6318, 10, -4 }, { 20349, 10, -4 }, { -2992, 10, -4 }, { 17728, 10, -4 }, { 10294, 10, -4 }, { -8388, 10, -4 }, { 7661, 10, -4 }, { -16325, 10, -4 }, { -219, 10, -4 }, { -17719, 10, -4 }, { -13839, 10, -4 }, { 8, 10, -2 }, { 11399, 10, -4 }, { -31388, 10, -4 }, { -2856, 10, -3 }, { 243, 10, -3 }, { -4547, 10, -4 }, { -14719, 10, -4 }, { 27124, 10, -4 }, { 1789, 10, -3 }, { 25918, 10, -4 }, { -8772, 10, -4 }, { 28042, 10, -4 }, { 14886, 10, -4 }, { 16313, 10, -4 } }, z { { 11015, 10, -4 }, { 396, 10, -4 }, { -6317, 10, -4 }, { -4527, 10, -4 }, { 6623, 10, -4 }, { 1955, 10, -4 }, { 1896, 10, -4 }, { 5842, 10, -4 }, { -10279, 10, -4 }, { -334, 10, -3 }, { -315, 10, -3 }, { 5808, 10, -4 }, { 116, 10, -2 }, { -16077, 10, -4 }, { -4867, 10, -4 }, { 4339, 10, -4 }, { -918, 10, -4 }, { -12833, 10, -4 }, { -8375, 10, -4 }, { 10352, 10, -4 }, { 15343, 10, -4 }, { -1643, 10, -4 }, { 14303, 10, -4 }, { -18312, 10, -4 }, { -6357, 10, -4 }, { -4829, 10, -4 }, { -1027, 10, -3 }, { 18179, 10, -4 }, { 3832, 10, -4 }, { 17605, 10, -4 }, { -8244, 10, -4 }, { -2276, 10, -3 }, { -22114, 10, -4 }, { -8959, 10, -4 }, { 7321, 10, -4 }, { -1972, 10, -4 }, { 7855, 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 "0098758200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 26951, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30538, 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 18261673766038638683", "10498660 4 17677321724193380805", "10608611 8 18335135371689224277", "10646746 165 18040992904045090989", "11471102 20 18343582945406020202", "11615757 297 18060421326559183811", "11715629 250 18408317796203066391", "12236239 1 16845301535526833651", "12403259 415 18409729586286892332", "12654215 9 18339634564849070924", "12730499 353 18409167688911584459", "13081056 2 18335986440749218197", "13583140 156 17024563767919547274", "15219456 202 18408321073236739335", "16945 1 18200609050853651954", "18186145 218 18130786788938721838", "20233049 118 18335133190083558972", "20645477 70 18201717297796302327", "21639500 275 18202556306556012553", "221357 26 18342449293189229917", "221490 88 18338520712088272766", "22289505 5 18269548356278498485", "22943178 12 18188490173188378831", "231179 274 18333725815041477216", "23402655 69 18273494563407779636", "23557571 272 17894635846726482725", "23559900 14 17822571586303680103", "25 1 18342458162116990426", "2748010 2 17984714574004295074", "3060560 45 18131350808734827686", "3524813 1 18408318917078955557", "4072396 5 18340470189823879914", "5104073 3 18187927223181924833", "5281201 14 18409736127289644687", "6049 1 18334578997636675237", "633830 44 17632584893444477120", "6438718 38 16772116822049169953" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33402, 10, -2 }, { 914, 10, -2 }, { 216, 10, -2 }, { 11, 10, -1 }, { 657, 10, -2 }, { 16, 10, -2 }, { 8, 10, -2 }, { 149, 10, -2 }, { -9, 10, -2 }, { -5, 10, -1 }, { 33, 10, -2 }, { 87, 10, -2 }, { 35, 10, -2 }, { 185, 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 { 699366, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 192, 10, 0 } } } } }, 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, 38, 28, 40, 13, 23, 9, 24, 39, 36, 27, 11, 25, 3, 8, 5, 20, 33, 16, 6, 12, 34, 30, 7, 35, 2, 19, 17, 32, 31, 4, 37, 10, 14, 21, 29, 22, 15, 26, 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 { "20", "1 -0.53", "10 -0.15", "11 -0.3", "12 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.81", "26 0.15", "27 0.27", "3 0.03", "34 0.15", "35 0.15", "36 0.15", "37 0.45", "4 0.27", "5 0.18", "6 -0.18", "8 0.27", "9 0.27" } }, { 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 { 5, 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 donor", "1 2 cation", "1 3 cation", "1 3 donor", "5 3 6 7 10 11 rings", "6 7 10 12 15 16 17 rings" } } }, count { heavy-atom 17, 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 9 } } }