PC-Compounds ::= { { id { id cid 3083581 }, 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, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 9, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 6, 12, 9, 16, 8, 25, 11, 6, 8, 11, 10, 8, 9, 14, 10, 17, 13, 13, 15, 18, 19, 20, 21, 22, 23, 24, 26, 27, 28 }, order { single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { 15839, 10, -4 }, { -31435, 10, -4 }, { -6685, 10, -4 }, { 19489, 10, -4 }, { 5015, 10, -4 }, { 4574, 10, -4 }, { -19054, 10, -4 }, { -6784, 10, -4 }, { -19517, 10, -4 }, { -7709, 10, -4 }, { 181, 10, -2 }, { 28173, 10, -4 }, { 29887, 10, -4 }, { -31774, 10, -4 }, { 39688, 10, -4 }, { -37808, 10, -4 }, { -8085, 10, -4 }, { 39686, 10, -4 }, { -30493, 10, -4 }, { -39793, 10, -4 }, { -35093, 10, -4 }, { 39805, 10, -4 }, { 38801, 10, -4 }, { 49321, 10, -4 }, { 2389, 10, -4 }, { -31634, 10, -4 }, { -47352, 10, -4 }, { -39766, 10, -4 } }, y { { 16036, 10, -4 }, { 13819, 10, -4 }, { -26783, 10, -4 }, { -24448, 10, -4 }, { -5703, 10, -4 }, { 8202, 10, -4 }, { -6623, 10, -4 }, { -13176, 10, -4 }, { 7296, 10, -4 }, { 14726, 10, -4 }, { -12326, 10, -4 }, { 9818, 10, -4 }, { -3449, 10, -4 }, { -14492, 10, -4 }, { 19371, 10, -4 }, { 17733, 10, -4 }, { 25566, 10, -4 }, { -8, 10, -1 }, { -24039, 10, -4 }, { -9255, 10, -4 }, { -16501, 10, -4 }, { 25182, 10, -4 }, { 26318, 10, -4 }, { 1424, 10, -3 }, { -30115, 10, -4 }, { 24999, 10, -4 }, { 22442, 10, -4 }, { 9048, 10, -4 } }, z { { 945, 10, -4 }, { 3451, 10, -4 }, { -55, 10, -3 }, { -1878, 10, -4 }, { 155, 10, -4 }, { 1074, 10, -4 }, { 144, 10, -3 }, { 334, 10, -4 }, { 2362, 10, -4 }, { 218, 10, -3 }, { -1008, 10, -4 }, { -154, 10, -4 }, { -1103, 10, -4 }, { 1635, 10, -4 }, { -194, 10, -4 }, { -869, 10, -3 }, { 2907, 10, -4 }, { -1952, 10, -4 }, { 685, 10, -3 }, { 6942, 10, -4 }, { -8601, 10, -4 }, { 9084, 10, -4 }, { -8608, 10, -4 }, { -107, 10, -3 }, { -1253, 10, -4 }, { -14066, 10, -4 }, { -6181, 10, -4 }, { -15055, 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 "002F0D3D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 548316, 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 { 30474, 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 { "10411042 1 16465864810863863038", "10608611 8 18410011043798845225", "10967382 1 18339081462801978721", "11132069 177 18411414016741756024", "11471102 20 18194116313894499749", "11543360 7 15482383244190087360", "11680986 33 18339084783017621826", "12382932 28 18411700989070773376", "12730499 353 17754168684088259501", "13140716 1 18337959974058749067", "13380535 21 18410866446702075257", "13380535 76 18411978061758668410", "13897977 150 18410856512611570085", "14325111 11 18410857672078803120", "14614273 12 18262511610498449093", "14790565 3 15596126966938936033", "14897335 6 18411695478432631452", "14911166 2 18122629357558769079", "15042514 8 17833834155012363618", "15196674 1 18411139151318546704", "15219456 202 18410296903931578545", "15442244 35 18124034533403118954", "15536298 74 18343304751800173950", "16945 1 18267022949646356683", "18186145 218 18270126712131741909", "193761 8 18411421704364073970", "20510252 161 18272096049163246537", "20645477 70 18200593601159858959", "21267235 1 18339653312102106894", "21501502 16 18410853261110304506", "2334 1 18411420622211416627", "23366157 5 18113622257700367690", "23402539 116 18197209467784264239", "23402655 69 18270669875835774453", "23419403 2 17046498771844166248", "23463225 33 18335699460099161848", "23559900 14 18271526395520191254", "238 59 17323196396418296285", "25 1 18191864522818468165", "2748010 2 18410582764286319207", "335352 9 18338798888777805862", "5104073 3 18410293618318527848", "528886 8 18339356375084427073", "53812653 166 18343020003736890504", "63268167 104 18341336591273340945", "7364860 26 18270402677187644678", "9709674 26 18411705412781917806" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3058, 10, -1 }, { 606, 10, -2 }, { 261, 10, -2 }, { 66, 10, -2 }, { 3, 10, -1 }, { 82, 10, -2 }, { 4, 10, -2 }, { -3, 10, 0 }, { 52, 10, -2 }, { -11, 10, -2 }, { 18, 10, -2 }, { -2, 10, -1 }, { -11, 10, -2 }, { 41, 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 { 663055, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1684, 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 { "19", "1 -0.16", "10 -0.15", "11 0.47", "12 -0.06", "13 -0.14", "14 0.14", "15 0.14", "16 0.28", "17 0.15", "18 0.15", "2 -0.36", "25 0.45", "3 -0.53", "4 -0.57", "5 0.09", "6 0.08", "7 -0.14", "8 0.08", "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 { 1, 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 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "6 1 5 6 11 12 13 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 16, 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 14 } } }