PC-Compounds ::= { { id { id cid 21691644 }, 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 }, element { cl, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12 }, aid2 { 4, 13, 24, 13, 5, 6, 14, 7, 8, 9, 15, 16, 10, 13, 11, 17, 18, 19, 20, 12, 21, 12, 22, 23 }, order { single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, 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 }, conformers { { x { { 21892, 10, -4 }, { -11308, 10, -4 }, { -2413, 10, -4 }, { 15837, 10, -4 }, { 1972, 10, -4 }, { 26131, 10, -4 }, { -89, 10, -2 }, { 0, 10, 0 }, { 22228, 10, -4 }, { -21747, 10, -4 }, { -12846, 10, -4 }, { -23719, 10, -4 }, { -7126, 10, -4 }, { 16206, 10, -4 }, { 35911, 10, -4 }, { 27477, 10, -4 }, { 8301, 10, -4 }, { 13022, 10, -4 }, { 20766, 10, -4 }, { 30147, 10, -4 }, { -30326, 10, -4 }, { -14386, 10, -4 }, { -33722, 10, -4 }, { -10075, 10, -4 } }, y { { 4799, 10, -4 }, { -24611, 10, -4 }, { -24351, 10, -4 }, { -352, 10, -4 }, { 4856, 10, -4 }, { 3831, 10, -4 }, { -3817, 10, -4 }, { 18641, 10, -4 }, { -87, 10, -3 }, { 1294, 10, -4 }, { 23754, 10, -4 }, { 1508, 10, -3 }, { -18254, 10, -4 }, { -11248, 10, -4 }, { -485, 10, -4 }, { 14713, 10, -4 }, { 25604, 10, -4 }, { 3932, 10, -4 }, { -11717, 10, -4 }, { 1615, 10, -4 }, { -5334, 10, -4 }, { 34487, 10, -4 }, { 19062, 10, -4 }, { -34324, 10, -4 } }, z { { 20062, 10, -4 }, { -9632, 10, -4 }, { 11284, 10, -4 }, { 3894, 10, -4 }, { 191, 10, -3 }, { -6826, 10, -4 }, { 859, 10, -4 }, { 1111, 10, -4 }, { -20788, 10, -4 }, { -991, 10, -4 }, { -738, 10, -4 }, { -179, 10, -3 }, { 1645, 10, -4 }, { 4284, 10, -4 }, { -4341, 10, -4 }, { -6999, 10, -4 }, { 1922, 10, -4 }, { -2424, 10, -3 }, { -21005, 10, -4 }, { -27927, 10, -4 }, { -1793, 10, -4 }, { -1352, 10, -4 }, { -322, 10, -3 }, { -9017, 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 "014AFCFC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 351872, 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 { 25429, 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 { "1 1 17976256841956510638", "12423570 1 12073489854690263251", "12524768 44 18053947534895946353", "12716758 59 18338529577069388452", "13538477 17 17894910775671893882", "13898156 1 17894904161686151440", "14181834 199 17255374056518944653", "14761567 1 17245537146728659754", "14817 1 14609623796430785028", "15207287 21 17631440190561008206", "16945 1 18270668865906217969", "19837323 101 18119278127843135452", "20511035 2 17759508985470935563", "20645476 183 17603877701320518678", "20711985 344 18265619959961374830", "21040471 1 18338228267532888640", "21061003 4 16701203978803242164", "22802520 49 18198648612514369846", "23211744 41 17772721971205029272", "23552423 10 17685783419498622013", "23559900 14 18200315404256233158", "2748010 2 18267579118131286685", "430814 3 17459776768515450980", "5084963 1 18199753548380041200", "576247 118 17543951195334723270", "68419 9 17822288037226595352", "7364860 26 17407663031125781505", "81228 2 18267865158584295787" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25767, 10, -2 }, { 331, 10, -2 }, { 251, 10, -2 }, { 149, 10, -2 }, { 68, 10, -2 }, { 125, 10, -2 }, { 4, 10, -2 }, { -121, 10, -2 }, { 51, 10, -2 }, { -136, 10, -2 }, { -12, 10, -2 }, { 156, 10, -2 }, { 8, 10, -2 }, { 12, 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 { 522274, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1515, 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, 12, 3, 17, 7, 13, 6, 4, 14, 15, 18, 16, 10, 5, 2, 11, 9, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.29", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.63", "17 0.15", "2 -0.65", "21 0.15", "22 0.15", "23 0.15", "24 0.5", "3 -0.57", "4 0.43", "5 -0.14", "7 0.09", "8 -0.15" } }, { 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 { 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 9 hydrophobe", "3 2 3 13 anion", "6 5 7 8 10 11 12 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 1 } } }