PC-Compounds ::= { { id { id cid 21689037 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13 }, aid2 { 9, 28, 3, 12, 21, 4, 5, 14, 6, 15, 16, 7, 17, 18, 8, 19, 20, 8, 9, 10, 11, 13, 22, 13, 23, 24, 25, 26, 27 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 4, bottom 5, below 14, parity any, 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 }, conformers { { x { { 12697, 10, -4 }, { -33146, 10, -4 }, { -20022, 10, -4 }, { -16585, 10, -4 }, { -9457, 10, -4 }, { -3241, 10, -4 }, { 4693, 10, -4 }, { 7653, 10, -4 }, { 15175, 10, -4 }, { 21001, 10, -4 }, { 28407, 10, -4 }, { -38494, 10, -4 }, { 31317, 10, -4 }, { -19797, 10, -4 }, { -16032, 10, -4 }, { -24359, 10, -4 }, { -10884, 10, -4 }, { -10636, 10, -4 }, { -165, 10, -4 }, { -4564, 10, -4 }, { -39511, 10, -4 }, { 23422, 10, -4 }, { 36548, 10, -4 }, { -32608, 10, -4 }, { -39272, 10, -4 }, { -48594, 10, -4 }, { 41614, 10, -4 }, { 21118, 10, -4 } }, y { { 2568, 10, -3 }, { 1849, 10, -4 }, { -2474, 10, -4 }, { -16086, 10, -4 }, { 7885, 10, -4 }, { -21127, 10, -4 }, { 2999, 10, -4 }, { -10704, 10, -4 }, { 12329, 10, -4 }, { -1476, 10, -3 }, { 8159, 10, -4 }, { 11628, 10, -4 }, { -5378, 10, -4 }, { -3802, 10, -4 }, { -15318, 10, -4 }, { -23485, 10, -4 }, { 16977, 10, -4 }, { 10623, 10, -4 }, { -29909, 10, -4 }, { -24341, 10, -4 }, { -6115, 10, -4 }, { -25299, 10, -4 }, { 15358, 10, -4 }, { 20846, 10, -4 }, { 7613, 10, -4 }, { 14426, 10, -4 }, { -8641, 10, -4 }, { 3054, 10, -3 } }, z { { -2108, 10, -4 }, { -2805, 10, -4 }, { 1337, 10, -4 }, { -4687, 10, -4 }, { -2624, 10, -4 }, { 778, 10, -4 }, { -744, 10, -4 }, { 457, 10, -4 }, { -771, 10, -4 }, { 1972, 10, -4 }, { 639, 10, -4 }, { 6522, 10, -4 }, { 2034, 10, -4 }, { 12257, 10, -4 }, { -15632, 10, -4 }, { -2409, 10, -4 }, { 3337, 10, -4 }, { -13197, 10, -4 }, { -5025, 10, -4 }, { 11186, 10, -4 }, { -3081, 10, -4 }, { 3115, 10, -4 }, { 677, 10, -4 }, { 6731, 10, -4 }, { 16683, 10, -4 }, { 3349, 10, -4 }, { 3176, 10, -4 }, { -1889, 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 "014AF2CD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 243772, 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 { 25393, 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 { "10130415 120 18260823765987657978", "10219947 1 18337392634543112867", "10465860 228 17913784816608009505", "10967382 1 18410291367761042462", "10980938 120 18408885100942076371", "11132069 177 18411408510551289538", "11471102 20 18337104575576722877", "12251169 10 18409731768177426803", "12491281 212 18337396048920826483", "12696612 119 18335985354196286942", "12932764 1 17458612428424624491", "13380535 21 18263092148390498014", "13380535 76 18411979174097565623", "14144814 61 18411417306496618681", "14251717 144 18410568453718961703", "14325111 11 18411136961101490565", "14648413 74 18264490761720063656", "14993402 34 18412263904527299630", "15442244 35 18411697673197894962", "15775835 57 18408327704391879372", "16945 1 18408595976813318822", "17844478 74 17604150337550037421", "18186145 218 18342177735080580181", "18511873 20 18342457027918440307", "193761 8 18049441740455956542", "19973954 147 18121498213575998494", "20511035 2 18128249176468805326", "21501502 16 18265330788477135878", "22094290 62 18410573998078739489", "2334 1 18049159161582778710", "23402539 116 18200581506700855694", "23402655 69 18341601595662446813", "23463225 33 18336262336669023314", "23552423 10 18191300696449034342", "23559900 14 18341902935427540204", "25 1 18335139760898108231", "2748010 2 18048878799255844350", "528886 8 18410849967039245594", "53812653 166 18412820304956184024", "63268167 104 18410012134730795778", "74978 22 18339926025155168495", "7832392 63 18413669123305582718" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25668, 10, -2 }, { 521, 10, -2 }, { 218, 10, -2 }, { 68, 10, -2 }, { 292, 10, -2 }, { 13, 10, -2 }, { -2, 10, -2 }, { 132, 10, -2 }, { -7, 10, -1 }, { -38, 10, -2 }, { 8, 10, -2 }, { 14, 10, -2 }, { 0, 10, 0 }, { -4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 540424, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1446, 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, 2, 5, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.53", "10 -0.15", "11 -0.15", "12 0.27", "13 -0.15", "2 -0.9", "21 0.36", "22 0.15", "23 0.15", "27 0.15", "28 0.45", "3 0.27", "5 0.14", "6 0.14", "7 -0.14", "8 -0.14", "9 0.08" } }, { 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 { 18, 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 { "5", "1 1 donor", "1 2 cation", "1 2 donor", "6 3 4 5 6 7 8 rings", "6 7 8 9 10 11 13 rings" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }