PC-Compounds ::= { { id { id cid 29746 }, 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 { o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 3, 35, 3, 5, 6, 12, 4, 7, 8, 13, 14, 9, 15, 16, 10, 17, 18, 11, 19, 20, 9, 21, 22, 23, 24, 11, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 2, above 3, top 5, bottom 6, below 12, parity clockwise, type tetrahedral }, tetrahedral { center 3, above 1, top 4, bottom 2, below 7, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 13, bottom 8, below 14, parity counterclockwise, 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 { { 1598, 10, -4 }, { -3828, 10, -4 }, { 566, 10, -4 }, { 14485, 10, -4 }, { 6347, 10, -4 }, { -17815, 10, -4 }, { -10197, 10, -4 }, { 2441, 10, -3 }, { 20516, 10, -4 }, { -28408, 10, -4 }, { -23983, 10, -4 }, { -4781, 10, -4 }, { 21088, 10, -4 }, { 12994, 10, -4 }, { 6853, 10, -4 }, { 2893, 10, -4 }, { -17136, 10, -4 }, { -21228, 10, -4 }, { -10882, 10, -4 }, { -7507, 10, -4 }, { 34558, 10, -4 }, { 25151, 10, -4 }, { 2768, 10, -3 }, { 21438, 10, -4 }, { -37732, 10, -4 }, { -30726, 10, -4 }, { -31373, 10, -4 }, { -23813, 10, -4 }, { 4946, 10, -4 }, { -8811, 10, -4 }, { -11318, 10, -4 }, { 30238, 10, -4 }, { 14518, 10, -4 }, { 23859, 10, -4 }, { 2456, 10, -4 } }, y { { -7644, 10, -4 }, { 9252, 10, -4 }, { -5602, 10, -4 }, { -8358, 10, -4 }, { 18919, 10, -4 }, { 11582, 10, -4 }, { -15452, 10, -4 }, { 3399, 10, -4 }, { 13299, 10, -4 }, { 1733, 10, -4 }, { -12744, 10, -4 }, { 12944, 10, -4 }, { -21329, 10, -4 }, { -9631, 10, -4 }, { 28313, 10, -4 }, { 21809, 10, -4 }, { 10675, 10, -4 }, { 21823, 10, -4 }, { -15064, 10, -4 }, { -25759, 10, -4 }, { -278, 10, -4 }, { 8821, 10, -4 }, { 21601, 10, -4 }, { 8389, 10, -4 }, { 3359, 10, -4 }, { 3652, 10, -4 }, { -19403, 10, -4 }, { -15217, 10, -4 }, { 12816, 10, -4 }, { 23068, 10, -4 }, { 6196, 10, -4 }, { -23337, 10, -4 }, { -29966, 10, -4 }, { -20703, 10, -4 }, { -17174, 10, -4 } }, z { { -14874, 10, -4 }, { 1579, 10, -4 }, { -65, 10, -3 }, { 5857, 10, -4 }, { -5178, 10, -4 }, { -4809, 10, -4 }, { 4497, 10, -4 }, { 4164, 10, -4 }, { -6717, 10, -4 }, { 136, 10, -4 }, { -158, 10, -3 }, { 16626, 10, -4 }, { 949, 10, -4 }, { 16671, 10, -4 }, { 482, 10, -4 }, { -15189, 10, -4 }, { -15731, 10, -4 }, { -2829, 10, -4 }, { 15427, 10, -4 }, { 1908, 10, -4 }, { 22, 10, -2 }, { 13672, 10, -4 }, { -6903, 10, -4 }, { -16485, 10, -4 }, { -5397, 10, -4 }, { 10672, 10, -4 }, { 3026, 10, -4 }, { -12267, 10, -4 }, { 21599, 10, -4 }, { 17872, 10, -4 }, { 22215, 10, -4 }, { 6637, 10, -4 }, { 2292, 10, -4 }, { -9625, 10, -4 }, { -1657, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000743200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 429262, 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 { 20313, 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 { "12423570 1 15236357188020565633", "12491281 212 18040722501721104357", "12524768 44 18339358548338138470", "13024252 1 15722513087603140098", "14128692 85 18410572872776059503", "15001771 113 18340211778051174866", "15076042 46 17987514801827467602", "15219459 52 18334577893265720646", "15557651 10 17625551455090016865", "15775835 57 18262810690514769252", "16945 1 18336546130817180589", "17990270 104 18408038515669904658", "20511035 2 18272076189186710831", "21501502 16 18408884074851074487", "22344851 341 18197218272293043632", "2334 1 18336262362248806075", "23419403 2 17334437880325102656", "23552423 10 18334012787207295530", "23559900 14 17691397513640090618", "241688 4 18048598114500310336", "2748010 2 18263637364349958271", "5084963 1 17982723082924790794", "528886 8 18044931522194331632", "63268167 104 18335986393430841960", "68250623 7 18409731759381841703", "7364860 26 18413106169489632810" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26166, 10, -2 }, { 341, 10, -2 }, { 213, 10, -2 }, { 109, 10, -2 }, { 59, 10, -2 }, { 29, 10, -2 }, { 16, 10, -2 }, { 53, 10, -2 }, { -13, 10, -2 }, { -56, 10, -2 }, { -4, 10, -2 }, { -1, 10, -2 }, { -24, 10, -2 }, { -22, 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 { 532815, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1505, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "3", "1 -0.68", "3 0.28", "35 0.4" } }, { 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 { 16, 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 { "4", "1 1 acceptor", "1 1 donor", "6 2 3 4 5 8 9 rings", "6 2 3 6 7 10 11 rings" } } }, count { heavy-atom 13, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }